LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6516 13.350817 13.350817 8906.2532 -388.29546 0 100 -389.18716 -389.18716 -71.526652 157.53933 157.53933 -529.65862 -389.18716 0 200 -389.2599 -389.2599 -128.07113 -142.37717 -142.37717 -99.45904 -389.2599 0 300 -389.26924 -389.26924 -5.5956297 -3.9718652 -7.133643 -5.6813808 -389.26924 0 400 -389.27142 -389.27142 -188.99957 -212.40475 -133.8219 -220.77206 -389.27142 0 500 -389.2718 -389.2718 0.70236126 0.77626031 0.78484295 0.54598053 -389.2718 0 600 -389.27181 -389.27181 -2.0785471 -2.4190905 -2.7617223 -1.0548286 -389.27181 0 700 -389.27181 -389.27181 -0.80790653 -1.1853789 -0.40687642 -0.83146427 -389.27181 0 781 -389.27181 -389.27181 0.053139432 0.039610712 0.066356352 0.053451231 -389.27181 0 Loop time of 0.75046 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.295457992 -389.27180927 -389.27180927 Force two-norm initial, final = 11.5079 0.000162762 Force max component initial, final = 10.5675 7.92415e-05 Final line search alpha, max atom move = 1 7.92415e-05 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49058 | 0.49058 | 0.49058 | 0.0 | 65.37 Neigh | 0.16223 | 0.16223 | 0.16223 | 0.0 | 21.62 Comm | 0.031077 | 0.031077 | 0.031077 | 0.0 | 4.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06645 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 424 Dangerous builds = 301 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 -389.01121 -389.01121 -1763.156 -1470.4637 -1447.1444 -2371.86 -389.01121 0 800 -389.47609 -389.47609 342.2958 2119.7729 608.24009 -1701.1256 -389.47609 0 900 -389.61736 -389.61736 -490.14059 -414.03523 -432.51199 -623.87455 -389.61736 0 1000 -389.64957 -389.64957 25.124402 0.27938104 52.941105 22.15272 -389.64957 0 1100 -389.65713 -389.65713 -41.192451 13.713519 -59.329593 -77.961278 -389.65713 0 1200 -389.65778 -389.65778 -0.66034032 -4.2037002 2.8116259 -0.58894665 -389.65778 0 1300 -389.65798 -389.65798 3.2648204 -0.67104424 7.0527889 3.4127164 -389.65798 0 1400 -389.658 -389.658 -4.7203677 -1.8105239 -10.426071 -1.9245086 -389.658 0 1500 -389.65801 -389.65801 -0.21859093 0.80641932 -3.9714441 2.509252 -389.65801 0 1600 -389.65801 -389.65801 0.94662722 2.0017647 0.22340706 0.61470988 -389.65801 0 1700 -389.65801 -389.65801 0.12139479 0.14135589 0.063555587 0.15927288 -389.65801 0 1800 -389.65801 -389.65801 0.5356062 0.86175902 -0.029401859 0.77446143 -389.65801 0 1900 -389.65801 -389.65801 0.0024359304 -0.0022874432 0.03719576 -0.027600526 -389.65801 0 2000 -389.65801 -389.65801 0.0012022611 0.0015198446 -0.034188915 0.036275853 -389.65801 0 2057 -389.65801 -389.65801 -0.011427165 0.016151892 -0.007956772 -0.042476615 -389.65801 0 Loop time of 1.12932 on 1 procs for 1276 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011206427 -389.65801172 -389.65801172 Force two-norm initial, final = 3.87473 5.68349e-05 Force max component initial, final = 2.83105 5.07114e-05 Final line search alpha, max atom move = 1 5.07114e-05 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83792 | 0.83792 | 0.83792 | 0.0 | 74.20 Neigh | 0.14071 | 0.14071 | 0.14071 | 0.0 | 12.46 Comm | 0.042 | 0.042 | 0.042 | 0.0 | 3.72 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1084 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 369 Dangerous builds = 238 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057 -389.65801 -389.65801 -0.011427165 0.016151892 -0.0079567719 -0.042476615 -389.65801 0 2100 -389.65801 -389.65801 8.4989342e-05 0.00020323333 -3.3564022e-06 5.5091099e-05 -389.65801 0 2102 -389.65801 -389.65801 0.0007111079 0.00078856461 0.0010704465 0.00027431258 -389.65801 0 Loop time of 0.0350418 on 1 procs for 45 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.65801172 -389.65801172 -389.65801172 Force two-norm initial, final = 5.64893e-05 1.69428e-06 Force max component initial, final = 5.04223e-05 1.27069e-06 Final line search alpha, max atom move = 1 1.27069e-06 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030106 | 0.030106 | 0.030106 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 3.10 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.14 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.13 Other | | 0.003757 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102 -389.64875 -389.64875 7.4643756 -77.279915 66.102375 33.570667 -389.64875 0 2200 -389.64877 -389.64877 -0.47836418 -0.46648604 -0.52662268 -0.44198384 -389.64877 0 2300 -389.64877 -389.64877 -0.00022774195 -0.00052952035 6.2971123e-05 -0.00021667663 -389.64877 0 2400 -389.64877 -389.64877 -5.4764999e-05 -6.5487567e-05 -3.494317e-05 -6.3864261e-05 -389.64877 0 Loop time of 0.21597 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648753926 -389.648771097 -389.648771097 Force two-norm initial, final = 0.127311 1.4484e-07 Force max component initial, final = 0.091736 7.77478e-08 Final line search alpha, max atom move = 1 7.77478e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18473 | 0.18473 | 0.18473 | 0.0 | 85.53 Neigh | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.58 Comm | 0.0067644 | 0.0067644 | 0.0067644 | 0.0 | 3.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.13 Other | | 0.0229 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 2400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2400 -389.62604 -389.62604 15.295828 -107.0234 66.660467 86.250417 -389.62604 0 2500 -389.6261 -389.6261 -0.52951807 -0.54118219 -0.20613655 -0.84123548 -389.6261 0 2600 -389.6261 -389.6261 -0.073523798 -0.20405103 -0.18972825 0.17320789 -389.6261 0 2700 -389.6261 -389.6261 -0.10453902 -0.20648111 -0.010803042 -0.096332904 -389.6261 0 2800 -389.6261 -389.6261 -0.040780579 -0.015840204 -0.0064730116 -0.10002852 -389.6261 0 2900 -389.6261 -389.6261 -0.050695665 -0.091100997 -0.0084237662 -0.052562231 -389.6261 0 3000 -389.6261 -389.6261 -0.010359968 -0.011441785 -0.0058943733 -0.013743746 -389.6261 0 3100 -389.6261 -389.6261 -0.0043128836 -0.022019421 0.020678844 -0.011598074 -389.6261 0 3200 -389.6261 -389.6261 0.00094069128 0.0010027055 0.00078844986 0.0010309185 -389.6261 0 3300 -389.6261 -389.6261 -8.6810908e-06 -9.0983421e-06 -8.6260504e-06 -8.3188799e-06 -389.6261 0 3400 -389.6261 -389.6261 1.5261517e-08 2.3684517e-07 -2.2295074e-07 3.1890124e-08 -389.6261 0 3453 -389.6261 -389.6261 -1.9593024e-09 7.7738569e-10 -2.7994524e-09 -3.8558405e-09 -389.6261 0 Loop time of 0.76997 on 1 procs for 1053 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 = -389.626036822 -389.626102629 -389.626102629 Force two-norm initial, final = 0.182086 1.07283e-11 Force max component initial, final = 0.127045 4.57678e-12 Final line search alpha, max atom move = 1 4.57678e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6599 | 0.6599 | 0.6599 | 0.0 | 85.70 Neigh | 0.0041323 | 0.0041323 | 0.0041323 | 0.0 | 0.54 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 3.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.13 Other | | 0.08124 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 3453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3453 -389.59636 -389.59636 -19.529046 -194.54536 40.163863 95.794356 -389.59636 0 3500 -389.59645 -389.59645 -0.44916679 4.8999811 -6.0780916 -0.16938987 -389.59645 0 3600 -389.59645 -389.59645 0.057454132 0.11133317 0.031117192 0.029912036 -389.59645 0 3700 -389.59645 -389.59645 -0.037392969 -0.025774908 -0.030641544 -0.055762457 -389.59645 0 3800 -389.59645 -389.59645 1.1584026e-05 0.00066556929 0.00051806745 -0.0011488847 -389.59645 0 3898 -389.59645 -389.59645 6.924118e-06 7.4786206e-06 5.4479569e-06 7.8457764e-06 -389.59645 0 Loop time of 0.31835 on 1 procs for 445 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 = -389.596363612 -389.596448312 -389.596448312 Force two-norm initial, final = 0.26213 2.39667e-08 Force max component initial, final = 0.230945 9.31211e-09 Final line search alpha, max atom move = 1 9.31211e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27345 | 0.27345 | 0.27345 | 0.0 | 85.90 Neigh | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.36 Comm | 0.0099099 | 0.0099099 | 0.0099099 | 0.0 | 3.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.14 Other | | 0.03332 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 3898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3898 -389.56448 -389.56448 -45.176617 -241.01363 0.64442187 104.83935 -389.56448 0 3900 -389.56454 -389.56454 -12.733996 -21.12175 -8.0728307 -9.0074088 -389.56454 0 4000 -389.56458 -389.56458 0.24383772 0.18623857 0.76823072 -0.22295614 -389.56458 0 4100 -389.56458 -389.56458 0.51450466 0.90652264 0.29934129 0.33765006 -389.56458 0 4200 -389.56458 -389.56458 0.34985863 0.57080044 0.054309252 0.42446619 -389.56458 0 4300 -389.56458 -389.56458 -0.013289401 -0.039081323 0.042626413 -0.043413293 -389.56458 0 4391 -389.56458 -389.56458 0.0039015194 0.0028644391 0.0052755674 0.0035645516 -389.56458 0 Loop time of 0.376769 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564484401 -389.564583449 -389.564583449 Force two-norm initial, final = 0.31224 8.30744e-06 Force max component initial, final = 0.286103 6.26195e-06 Final line search alpha, max atom move = 1 6.26195e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31885 | 0.31885 | 0.31885 | 0.0 | 84.63 Neigh | 0.0054374 | 0.0054374 | 0.0054374 | 0.0 | 1.44 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 3.15 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.13 Other | | 0.04004 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4391 -389.53187 -389.53187 -30.473999 -201.51159 -36.334426 146.42402 -389.53187 0 4400 -389.53196 -389.53196 2.4378676 5.791904 1.7351406 -0.21344196 -389.53196 0 4500 -389.53201 -389.53201 1.5780832 1.685304 -1.8113535 4.8602991 -389.53201 0 4600 -389.53201 -389.53201 -0.044132519 -0.020064236 -0.051873002 -0.06046032 -389.53201 0 4700 -389.53201 -389.53201 -0.0036627781 0.020040916 -0.033488712 0.0024594625 -389.53201 0 4786 -389.53201 -389.53201 -0.00018227731 -0.00026855943 -4.812633e-05 -0.00023014617 -389.53201 0 Loop time of 0.316969 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531865398 -389.53200644 -389.53200644 Force two-norm initial, final = 0.299389 3.10914e-06 Force max component initial, final = 0.239199 5.94906e-07 Final line search alpha, max atom move = 1 5.94906e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26414 | 0.26414 | 0.26414 | 0.0 | 83.33 Neigh | 0.0082946 | 0.0082946 | 0.0082946 | 0.0 | 2.62 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 3.17 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.13 Other | | 0.03398 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 4786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4786 -389.50155 -389.50155 25.235368 -37.693421 -63.075351 176.47488 -389.50155 0 4800 -389.50167 -389.50167 2.2868399 1.520915 11.849344 -6.5097397 -389.50167 0 4900 -389.50172 -389.50172 4.2388038 0.89514427 3.2800674 8.5411998 -389.50172 0 5000 -389.50172 -389.50172 -0.013578099 0.43842851 -0.13675315 -0.34240966 -389.50172 0 5100 -389.50172 -389.50172 0.07183133 0.065890473 0.066533621 0.083069898 -389.50172 0 5200 -389.50172 -389.50172 0.00021136581 -0.0014597249 0.0017560424 0.00033777991 -389.50172 0 5300 -389.50172 -389.50172 -5.1298416e-05 -8.5953318e-05 -2.3802175e-05 -4.4139754e-05 -389.50172 0 5333 -389.50172 -389.50172 -1.7175618e-08 8.0817926e-07 -7.1623287e-07 -1.4347325e-07 -389.50172 0 Loop time of 0.474742 on 1 procs for 547 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 = -389.50155292 -389.501723082 -389.501723082 Force two-norm initial, final = 0.228243 1.34164e-09 Force max component initial, final = 0.209474 9.5937e-10 Final line search alpha, max atom move = 1 9.5937e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38832 | 0.38832 | 0.38832 | 0.0 | 81.80 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 4.12 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 3.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.13 Other | | 0.05043 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 5333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5333 -389.47909 -389.47909 142.77663 217.98206 -25.5577 235.90552 -389.47909 0 5400 -389.47943 -389.47943 -2.1822457 -0.43814866 -4.2323376 -1.8762508 -389.47943 0 5500 -389.47944 -389.47944 0.1331543 0.23284095 -0.015873269 0.18249522 -389.47944 0 5600 -389.47944 -389.47944 0.55354338 0.11312582 1.041489 0.50601529 -389.47944 0 5700 -389.47944 -389.47944 0.0198953 0.034708084 -0.0010149096 0.025992726 -389.47944 0 5800 -389.47944 -389.47944 0.0065827145 0.009921807 0.023999354 -0.014173018 -389.47944 0 5900 -389.47944 -389.47944 0.00037013282 0.0022625418 -0.00021517869 -0.00093696469 -389.47944 0 5904 -389.47944 -389.47944 2.01938e-05 -3.5567376e-05 -2.1124756e-05 0.00011727353 -389.47944 0 Loop time of 0.490568 on 1 procs for 571 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 = -389.479087364 -389.479443108 -389.479443108 Force two-norm initial, final = 0.38456 6.066e-07 Force max component initial, final = 0.280029 1.39211e-07 Final line search alpha, max atom move = 1 1.39211e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40318 | 0.40318 | 0.40318 | 0.0 | 82.19 Neigh | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.56 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 3.31 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.05287 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5904 -389.46422 -389.46422 33.139708 -29.219392 -23.047546 151.68606 -389.46422 0 6000 -389.46437 -389.46437 -2.8119875 -6.4987623 5.3265209 -7.2637211 -389.46437 0 6100 -389.46437 -389.46437 0.0041890653 0.011115945 0.0074912036 -0.0060399527 -389.46437 0 6200 -389.46437 -389.46437 -0.0082839785 -0.009808921 -0.0075764203 -0.0074665942 -389.46437 0 6300 -389.46437 -389.46437 -0.0011353654 -0.0010270625 -0.0013383192 -0.0010407144 -389.46437 0 6400 -389.46437 -389.46437 9.9261746e-06 5.1838027e-06 1.5039404e-05 9.5553176e-06 -389.46437 0 6500 -389.46437 -389.46437 -8.6268448e-09 1.0615257e-08 -3.7338742e-08 8.4295123e-10 -389.46437 0 6600 -389.46437 -389.46437 -2.6864906e-08 -2.9635077e-08 5.0680397e-09 -5.6027679e-08 -389.46437 0 6650 -389.46437 -389.46437 -1.2856686e-08 -1.4763607e-08 -8.665146e-09 -1.5141307e-08 -389.46437 0 Loop time of 0.614458 on 1 procs for 746 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 = -389.464223741 -389.464373945 -389.464373945 Force two-norm initial, final = 0.18637 2.80375e-11 Force max component initial, final = 0.180091 1.79742e-11 Final line search alpha, max atom move = 1 1.79742e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51179 | 0.51179 | 0.51179 | 0.0 | 83.29 Neigh | 0.015673 | 0.015673 | 0.015673 | 0.0 | 2.55 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 3.23 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.13 Other | | 0.0662 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 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 : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -389.44833 -389.44833 28.227733 38.034744 -24.453878 71.102334 -389.44833 0 6700 -389.44837 -389.44837 3.325899 3.3091431 2.6868321 3.9817218 -389.44837 0 6800 -389.44838 -389.44838 -0.058632753 -0.42079637 0.38390164 -0.13900353 -389.44838 0 6900 -389.44838 -389.44838 -0.0079305187 -0.0091567994 0.0010255662 -0.015660323 -389.44838 0 7000 -389.44838 -389.44838 -0.014948265 -0.01104257 -0.017695944 -0.016106282 -389.44838 0 7100 -389.44838 -389.44838 4.4098281e-05 -1.9507147e-06 -8.8206219e-06 0.00014306618 -389.44838 0 7200 -389.44838 -389.44838 1.693668e-05 1.831917e-05 1.5953233e-05 1.6537637e-05 -389.44838 0 7300 -389.44838 -389.44838 5.3723067e-07 6.356988e-07 -9.4709616e-08 1.0707028e-06 -389.44838 0 7397 -389.44838 -389.44838 -4.141845e-09 -3.6282476e-09 -5.6013996e-09 -3.1958877e-09 -389.44838 0 Loop time of 0.619043 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448327737 -389.448376025 -389.448376025 Force two-norm initial, final = 0.100796 2.37527e-11 Force max component initial, final = 0.0844223 6.65168e-12 Final line search alpha, max atom move = 1 6.65168e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52244 | 0.52244 | 0.52244 | 0.0 | 84.40 Neigh | 0.0096736 | 0.0096736 | 0.0096736 | 0.0 | 1.56 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 3.15 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.14 Other | | 0.06641 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7397 -389.43615 -389.43615 -73.636018 -218.73376 -14.276662 12.102371 -389.43615 0 7400 -389.43618 -389.43618 -1.5928641 2.1746401 -2.3231516 -4.6300807 -389.43618 0 7500 -389.43618 -389.43618 -0.22572361 -0.35989521 -0.30552587 -0.011749765 -389.43618 0 7600 -389.43618 -389.43618 -0.15890155 -0.033655046 -0.20177686 -0.24127274 -389.43618 0 7700 -389.43618 -389.43618 0.021631936 0.011248096 -0.016086553 0.069734264 -389.43618 0 7800 -389.43618 -389.43618 -0.00041645671 -0.0028286412 -0.0074069674 0.0089862385 -389.43618 0 7900 -389.43618 -389.43618 -2.0811114e-06 0.00011676635 -5.8872079e-05 -6.4137602e-05 -389.43618 0 8000 -389.43618 -389.43618 -9.0948533e-08 -1.07443e-07 -1.066209e-07 -5.8781696e-08 -389.43618 0 8042 -389.43618 -389.43618 4.7429534e-08 4.8293935e-08 4.2371504e-08 5.1623164e-08 -389.43618 0 Loop time of 0.51549 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43614529 -389.436183703 -389.436183703 Force two-norm initial, final = 0.260845 1.06225e-10 Force max component initial, final = 0.259726 6.12867e-11 Final line search alpha, max atom move = 1 6.12867e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44235 | 0.44235 | 0.44235 | 0.0 | 85.81 Neigh | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.35 Comm | 0.015722 | 0.015722 | 0.015722 | 0.0 | 3.05 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.05482 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8042 -389.43466 -389.43466 14.83242 -73.183695 39.372829 78.308126 -389.43466 0 8100 -389.43471 -389.43471 -4.8387423 -4.5371291 -5.7768561 -4.2022415 -389.43471 0 8200 -389.43471 -389.43471 0.26100466 0.18062828 0.35248003 0.24990565 -389.43471 0 8300 -389.43471 -389.43471 0.2110828 0.16504843 0.22991859 0.23828137 -389.43471 0 8400 -389.43471 -389.43471 -4.5510536e-05 -0.0034757183 -0.0019865639 0.0053257506 -389.43471 0 8500 -389.43471 -389.43471 -0.0013420674 0.001613237 -0.0031361151 -0.0025033241 -389.43471 0 8600 -389.43471 -389.43471 -7.0479302e-06 -6.9219879e-06 -7.1356411e-06 -7.0861616e-06 -389.43471 0 8700 -389.43471 -389.43471 1.2921021e-07 1.6732813e-07 9.5470768e-08 1.2483173e-07 -389.43471 0 8800 -389.43471 -389.43471 -2.839965e-11 6.7551039e-09 1.1109583e-09 -7.9512612e-09 -389.43471 0 8830 -389.43471 -389.43471 -2.9514398e-08 -2.3139258e-08 -2.8680471e-08 -3.6723465e-08 -389.43471 0 Loop time of 0.67127 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434657785 -389.43471198 -389.43471198 Force two-norm initial, final = 0.135936 6.34395e-11 Force max component initial, final = 0.0929758 4.35984e-11 Final line search alpha, max atom move = 1 4.35984e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56421 | 0.56421 | 0.56421 | 0.0 | 84.05 Neigh | 0.013769 | 0.013769 | 0.013769 | 0.0 | 2.05 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 3.14 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.13 Other | | 0.07119 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 8830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -389.43863 -389.43863 105.55974 120.49408 52.732865 143.45226 -389.43863 0 8900 -389.43884 -389.43884 -10.961525 -4.7009699 -15.020361 -13.163244 -389.43884 0 9000 -389.43885 -389.43885 -0.29261165 -1.0098805 0.57142995 -0.43938443 -389.43885 0 9100 -389.43885 -389.43885 -0.0024949072 -0.031511713 0.0017232765 0.022303715 -389.43885 0 9186 -389.43885 -389.43885 -0.00015196713 -0.00085179334 0.00075817458 -0.00036228263 -389.43885 0 Loop time of 0.297052 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 = -389.438634184 -389.438849438 -389.438849438 Force two-norm initial, final = 0.23247 6.98432e-06 Force max component initial, final = 0.17033 1.61647e-06 Final line search alpha, max atom move = 1 1.61647e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24058 | 0.24058 | 0.24058 | 0.0 | 80.99 Neigh | 0.016628 | 0.016628 | 0.016628 | 0.0 | 5.60 Comm | 0.0095041 | 0.0095041 | 0.0095041 | 0.0 | 3.20 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.12 Other | | 0.02992 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 9186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -389.44515 -389.44515 153.66487 222.3393 24.803699 213.85162 -389.44515 0 9200 -389.44547 -389.44547 -86.589854 -151.59153 -89.74454 -18.433493 -389.44547 0 9300 -389.44568 -389.44568 0.93236933 2.5256252 -0.35605793 0.62754072 -389.44568 0 9400 -389.44569 -389.44569 -0.6022661 -0.51586435 -0.63700887 -0.65392509 -389.44569 0 9500 -389.44569 -389.44569 -0.16021047 -0.38327621 0.0079132857 -0.10526848 -389.44569 0 9600 -389.44569 -389.44569 0.12011977 0.12564434 0.14273171 0.091983246 -389.44569 0 9700 -389.44569 -389.44569 6.0608185e-05 -0.00025623514 -0.00017609268 0.00061415237 -389.44569 0 9739 -389.44569 -389.44569 4.1053521e-05 1.7978456e-05 -3.3577697e-06 0.00010853988 -389.44569 0 Loop time of 0.509434 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445152099 -389.445686318 -389.445686318 Force two-norm initial, final = 0.369245 6.52695e-07 Force max component initial, final = 0.264048 1.45726e-07 Final line search alpha, max atom move = 1 1.45726e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41375 | 0.41375 | 0.41375 | 0.0 | 81.22 Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 4.95 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 3.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.05315 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 9739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9739 -389.45419 -389.45419 145.59763 182.53441 -1.4572696 255.71575 -389.45419 0 9800 -389.45489 -389.45489 -14.123812 -12.09253 -30.711324 0.43241762 -389.45489 0 9900 -389.45499 -389.45499 -1.5539199 -2.4605754 -1.461915 -0.73926926 -389.45499 0 10000 -389.45499 -389.45499 0.19763422 -0.29631174 0.40319499 0.48601941 -389.45499 0 10100 -389.45499 -389.45499 0.066829892 0.015842896 -0.1099814 0.29462818 -389.45499 0 10110 -389.45499 -389.45499 -6.1471213e-05 -0.0013130577 0.0014213035 -0.00029265937 -389.45499 0 Loop time of 0.360351 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454191982 -389.454987978 -389.454987978 Force two-norm initial, final = 0.374797 6.45758e-06 Force max component initial, final = 0.303781 1.68948e-06 Final line search alpha, max atom move = 1 1.68948e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26941 | 0.26941 | 0.26941 | 0.0 | 74.76 Neigh | 0.042909 | 0.042909 | 0.042909 | 0.0 | 11.91 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 3.56 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03471 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 10110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10110 -389.46405 -389.46405 147.8413 112.56954 3.6004246 327.35394 -389.46405 0 10200 -389.465 -389.465 -2.1845887 -3.6468638 -0.16093784 -2.7459644 -389.465 0 10300 -389.46503 -389.46503 -0.95257604 0.72282576 -1.1986627 -2.3818912 -389.46503 0 10400 -389.46503 -389.46503 -0.729055 -1.4276215 -0.41493411 -0.34460938 -389.46503 0 10500 -389.46503 -389.46503 -0.73902509 -0.48150981 -1.2825167 -0.45304877 -389.46503 0 10600 -389.46503 -389.46503 -0.16567222 -0.23413331 0.038572162 -0.30145551 -389.46503 0 10700 -389.46503 -389.46503 -0.038306599 -0.055666961 0.013782265 -0.073035101 -389.46503 0 10800 -389.46503 -389.46503 -0.020183457 -0.021428723 -0.047932807 0.0088111604 -389.46503 0 10900 -389.46503 -389.46503 -3.8067031e-05 -0.0027992451 0.001744082 0.00094096194 -389.46503 0 11000 -389.46503 -389.46503 7.9887948e-07 2.1627692e-06 1.1325137e-06 -8.9864453e-07 -389.46503 0 11100 -389.46503 -389.46503 -1.6033331e-08 1.8430515e-07 -2.6507964e-07 3.2674495e-08 -389.46503 0 11153 -389.46503 -389.46503 -6.2734368e-08 1.2052365e-07 -2.9906466e-07 -9.6620945e-09 -389.46503 0 Loop time of 0.883504 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46405442 -389.465028943 -389.465028943 Force two-norm initial, final = 0.41322 3.84701e-10 Force max component initial, final = 0.389038 3.55602e-10 Final line search alpha, max atom move = 1 3.55602e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72916 | 0.72916 | 0.72916 | 0.0 | 82.53 Neigh | 0.031054 | 0.031054 | 0.031054 | 0.0 | 3.51 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 3.24 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.13 Other | | 0.09336 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 11153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11153 -389.47241 -389.47241 209.5293 92.036662 45.818647 490.73258 -389.47241 0 11200 -389.47354 -389.47354 -43.752788 -50.429488 -46.383571 -34.445306 -389.47354 0 11300 -389.47362 -389.47362 -0.0058079868 -0.17415606 0.56134156 -0.40460945 -389.47362 0 11400 -389.47362 -389.47362 -0.25476878 -0.71308106 0.91877212 -0.96999739 -389.47362 0 11500 -389.47362 -389.47362 -0.078306127 -0.00052776011 -0.066704901 -0.16768572 -389.47362 0 11600 -389.47362 -389.47362 -0.0010653372 -0.0078189719 0.056922378 -0.052299418 -389.47362 0 11637 -389.47362 -389.47362 0.0002259771 1.3396651e-05 0.00071667291 -5.2138253e-05 -389.47362 0 Loop time of 0.427789 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47240621 -389.473618568 -389.473618568 Force two-norm initial, final = 0.598806 3.82879e-06 Force max component initial, final = 0.583388 1.12054e-06 Final line search alpha, max atom move = 1 1.12054e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34368 | 0.34368 | 0.34368 | 0.0 | 80.34 Neigh | 0.024501 | 0.024501 | 0.024501 | 0.0 | 5.73 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 3.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.13 Other | | 0.04474 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 62 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11637 -389.47035 -389.47035 -13.690848 -38.601533 30.786936 -33.257948 -389.47035 0 11700 -389.47036 -389.47036 -1.2514211 -0.95923863 -1.4708466 -1.3241779 -389.47036 0 11800 -389.47036 -389.47036 -0.42941408 -0.17464906 -1.2367189 0.12312574 -389.47036 0 11900 -389.47036 -389.47036 -0.20310414 -0.22461076 0.05746008 -0.44216174 -389.47036 0 12000 -389.47036 -389.47036 -0.012291331 -0.010431116 -0.012758626 -0.01368425 -389.47036 0 12100 -389.47036 -389.47036 -0.0017138387 -0.00023203705 -0.0026642292 -0.0022452499 -389.47036 0 12200 -389.47036 -389.47036 -9.4022439e-06 1.365376e-05 -4.4551431e-05 2.6909388e-06 -389.47036 0 12300 -389.47036 -389.47036 -1.7024831e-05 -2.2174187e-05 -3.5124801e-06 -2.5387827e-05 -389.47036 0 12394 -389.47036 -389.47036 -4.3785453e-07 -5.6758427e-07 -4.0504013e-07 -3.409392e-07 -389.47036 0 Loop time of 0.625879 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470349593 -389.470358961 -389.470358961 Force two-norm initial, final = 0.0709128 9.25643e-10 Force max component initial, final = 0.0459025 6.74946e-10 Final line search alpha, max atom move = 1 6.74946e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53417 | 0.53417 | 0.53417 | 0.0 | 85.35 Neigh | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.30 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 3.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.13 Other | | 0.06938 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 12394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12394 -389.45186 -389.45186 -189.7609 -141.7806 14.393477 -441.89557 -389.45186 0 12400 -389.45239 -389.45239 -83.486678 -128.84607 -110.84423 -10.769739 -389.45239 0 12500 -389.45307 -389.45307 -2.3492117 -1.5177396 -1.6342138 -3.8956816 -389.45307 0 12600 -389.45307 -389.45307 1.378628 2.7236471 0.51916567 0.89307127 -389.45307 0 12700 -389.45308 -389.45308 0.98853951 0.593512 1.3614759 1.0106307 -389.45308 0 12800 -389.45308 -389.45308 -0.30321646 -0.24740861 -0.27936012 -0.38288064 -389.45308 0 12900 -389.45308 -389.45308 -0.18697877 -0.11594556 -0.38959993 -0.055390817 -389.45308 0 13000 -389.45308 -389.45308 -0.17789859 -0.13891199 -0.18071631 -0.21406748 -389.45308 0 13100 -389.45308 -389.45308 -0.0061630096 0.23359722 0.19197971 -0.44406596 -389.45308 0 13200 -389.45308 -389.45308 0.00070286288 0.00053067712 0.00026127754 0.001316634 -389.45308 0 Loop time of 0.682828 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 = -389.45186151 -389.453076497 -389.453076497 Force two-norm initial, final = 0.554324 2.58357e-06 Force max component initial, final = 0.52546 1.56597e-06 Final line search alpha, max atom move = 1 1.56597e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56262 | 0.56262 | 0.56262 | 0.0 | 82.40 Neigh | 0.025482 | 0.025482 | 0.025482 | 0.0 | 3.73 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 3.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.13 Other | | 0.0715 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 13200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13200 -389.41761 -389.41761 -131.09723 -139.28847 14.141764 -268.14499 -389.41761 0 13300 -389.418 -389.418 8.168997 5.2700026 10.7736 8.4633888 -389.418 0 13400 -389.41801 -389.41801 -2.4933998 -1.6820894 -2.1116189 -3.686491 -389.41801 0 13500 -389.41801 -389.41801 -0.93714173 -0.22962836 -1.1555316 -1.4262652 -389.41801 0 13600 -389.41801 -389.41801 0.11805645 0.058981883 0.15293406 0.14225342 -389.41801 0 13700 -389.41801 -389.41801 0.22619136 0.15033038 0.2312119 0.2970318 -389.41801 0 13800 -389.41801 -389.41801 0.056229882 0.074949841 0.022027911 0.071711895 -389.41801 0 13900 -389.41801 -389.41801 0.020461814 0.00093019825 0.0078849655 0.052570277 -389.41801 0 13959 -389.41801 -389.41801 9.7458392e-05 0.00010328649 0.00021535329 -2.6264602e-05 -389.41801 0 Loop time of 0.646305 on 1 procs for 759 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4176138 -389.418008646 -389.418008646 Force two-norm initial, final = 0.361695 2.66236e-06 Force max component initial, final = 0.318746 5.90865e-07 Final line search alpha, max atom move = 1 5.90865e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5243 | 0.5243 | 0.5243 | 0.0 | 81.12 Neigh | 0.033942 | 0.033942 | 0.033942 | 0.0 | 5.25 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 3.27 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.12 Other | | 0.066 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 13959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13959 -389.35794 -389.35794 -19.052327 -96.760352 10.567132 29.036238 -389.35794 0 14000 -389.35857 -389.35857 0.083227865 0.28217832 -0.10212818 0.069633457 -389.35857 0 14100 -389.35858 -389.35858 0.071939184 0.13172381 0.049654864 0.034438878 -389.35858 0 14200 -389.35858 -389.35858 0.022994396 0.061689075 -0.030404444 0.037698556 -389.35858 0 14300 -389.35858 -389.35858 0.062237755 0.088684072 0.091029919 0.0069992749 -389.35858 0 14400 -389.35858 -389.35858 0.0012765258 -4.8917883e-05 0.00056609716 0.003312398 -389.35858 0 14500 -389.35858 -389.35858 1.6090165e-05 2.1926093e-05 2.7409062e-05 -1.0646596e-06 -389.35858 0 14600 -389.35858 -389.35858 -1.846206e-07 -1.8811962e-07 -1.8900648e-07 -1.7673569e-07 -389.35858 0 14700 -389.35858 -389.35858 2.9608902e-09 5.2758655e-09 -2.1850225e-09 5.7918278e-09 -389.35858 0 14779 -389.35858 -389.35858 -8.4454765e-11 -3.0577121e-10 1.0654204e-10 -5.4135125e-11 -389.35858 0 Loop time of 0.666832 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357936063 -389.358575056 -389.358575056 Force two-norm initial, final = 0.157054 1.46959e-12 Force max component initial, final = 0.114997 3.90715e-13 Final line search alpha, max atom move = 1 3.90715e-13 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56664 | 0.56664 | 0.56664 | 0.0 | 84.97 Neigh | 0.0072844 | 0.0072844 | 0.0072844 | 0.0 | 1.09 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 3.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.13 Other | | 0.07115 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 14779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14779 -389.2717 -389.2717 110.03793 -15.305555 10.024796 335.39454 -389.2717 0 14800 -389.27415 -389.27415 -4.1396858 -3.4060322 -9.6981784 0.68515315 -389.27415 0 14900 -389.27427 -389.27427 11.312108 9.5466695 8.6700529 15.719601 -389.27427 0 15000 -389.27428 -389.27428 0.67890999 0.76953423 1.1733281 0.093867611 -389.27428 0 15100 -389.27428 -389.27428 0.39386746 0.55634378 0.31929033 0.30596826 -389.27428 0 15200 -389.27428 -389.27428 0.013244003 0.011331653 -0.020105473 0.04850583 -389.27428 0 15300 -389.27428 -389.27428 0.015116923 0.015179899 -0.056500275 0.086671145 -389.27428 0 15400 -389.27428 -389.27428 -0.00093158244 -0.050469854 0.015359381 0.032315725 -389.27428 0 15500 -389.27428 -389.27428 7.8352405e-05 -0.02895208 0.0063448832 0.022842254 -389.27428 0 15540 -389.27428 -389.27428 -2.7807882e-05 -0.00023481594 0.00077883413 -0.00062744183 -389.27428 0 Loop time of 0.652594 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 = -389.271698174 -389.274276317 -389.274276317 Force two-norm initial, final = 0.442671 2.06079e-06 Force max component initial, final = 0.398603 9.25691e-07 Final line search alpha, max atom move = 1 9.25691e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53697 | 0.53697 | 0.53697 | 0.0 | 82.28 Neigh | 0.025536 | 0.025536 | 0.025536 | 0.0 | 3.91 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 3.21 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.13 Other | | 0.0681 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 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 : 15540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15540 -389.16592 -389.16592 226.58773 84.785787 31.748357 563.22905 -389.16592 0 15600 -389.17078 -389.17078 -3.3130367 -6.369288 -28.237782 24.66796 -389.17078 0 15700 -389.17085 -389.17085 2.4529856 4.0989795 3.7470455 -0.48706818 -389.17085 0 15800 -389.17085 -389.17085 -0.031957723 0.11646699 -1.2168909 1.0045507 -389.17085 0 15832 -389.17085 -389.17085 -0.041900703 -0.039398226 -0.047084041 -0.039219843 -389.17085 0 Loop time of 0.276968 on 1 procs for 292 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165921619 -389.170854857 -389.170854857 Force two-norm initial, final = 0.726467 0.000110613 Force max component initial, final = 0.669473 5.59792e-05 Final line search alpha, max atom move = 1 5.59792e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21292 | 0.21292 | 0.21292 | 0.0 | 76.87 Neigh | 0.026552 | 0.026552 | 0.026552 | 0.0 | 9.59 Comm | 0.009609 | 0.009609 | 0.009609 | 0.0 | 3.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.12 Other | | 0.0275 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 15832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15832 -389.05113 -389.05113 364.2074 241.01982 98.09036 753.51203 -389.05113 0 15900 -389.05859 -389.05859 -6.6790796 -18.521993 2.3249853 -3.8402312 -389.05859 0 16000 -389.05869 -389.05869 6.4721012 3.251518 6.2320111 9.9327744 -389.05869 0 16100 -389.05869 -389.05869 0.39791137 0.39879729 0.72593222 0.069004605 -389.05869 0 16200 -389.05869 -389.05869 -0.14592775 -1.1133223 -0.49599602 1.171535 -389.05869 0 16300 -389.05869 -389.05869 0.0065441657 0.011186018 0.041515127 -0.033068648 -389.05869 0 16400 -389.05869 -389.05869 0.012472641 0.07812131 -0.10898777 0.068284379 -389.05869 0 16500 -389.05869 -389.05869 0.00071660556 0.00062706231 0.00071245677 0.00081029761 -389.05869 0 16600 -389.05869 -389.05869 1.3060165e-06 4.1633888e-06 -1.0477006e-06 8.0236142e-07 -389.05869 0 16700 -389.05869 -389.05869 3.0260859e-08 2.7337415e-08 2.7840344e-08 3.5604819e-08 -389.05869 0 16800 -389.05869 -389.05869 4.5521191e-08 2.691384e-08 7.9763848e-08 2.9885885e-08 -389.05869 0 16812 -389.05869 -389.05869 1.178022e-08 1.4711515e-08 1.2086553e-08 8.5425909e-09 -389.05869 0 Loop time of 0.833735 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051129732 -389.058690066 -389.058690066 Force two-norm initial, final = 0.999394 2.56724e-11 Force max component initial, final = 0.895916 1.75011e-11 Final line search alpha, max atom move = 1 1.75011e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68712 | 0.68712 | 0.68712 | 0.0 | 82.41 Neigh | 0.030325 | 0.030325 | 0.030325 | 0.0 | 3.64 Comm | 0.026935 | 0.026935 | 0.026935 | 0.0 | 3.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.13 Other | | 0.08806 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 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 : 16812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16812 -388.93916 -388.93916 509.25807 433.83571 187.62894 906.30955 -388.93916 0 16900 -388.94908 -388.94908 26.097167 11.442613 42.239671 24.609217 -388.94908 0 17000 -388.94922 -388.94922 -0.45930425 -0.58189877 -0.6977158 -0.098298178 -388.94922 0 17100 -388.94922 -388.94922 0.076060221 0.92308946 -0.12358655 -0.57132224 -388.94922 0 17200 -388.94922 -388.94922 0.0017803715 0.052571736 0.010555952 -0.057786574 -388.94922 0 17300 -388.94922 -388.94922 0.00079983937 0.00020754927 0.015527293 -0.013335324 -388.94922 0 17400 -388.94922 -388.94922 -8.4429808e-07 0.00010184604 -3.0509245e-06 -0.00010132801 -388.94922 0 17500 -388.94922 -388.94922 1.9688489e-06 0.00010466092 -7.1823896e-05 -2.6930474e-05 -388.94922 0 17600 -388.94922 -388.94922 6.5293892e-09 8.2302194e-09 5.9473193e-09 5.4106289e-09 -388.94922 0 17640 -388.94922 -388.94922 -5.6774294e-09 -3.1065396e-09 -9.2338798e-09 -4.6918687e-09 -388.94922 0 Loop time of 0.754938 on 1 procs for 828 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939158083 -388.949222908 -388.949222908 Force two-norm initial, final = 1.26721 2.04565e-11 Force max component initial, final = 1.07812 1.09909e-11 Final line search alpha, max atom move = 1 1.09909e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60309 | 0.60309 | 0.60309 | 0.0 | 79.89 Neigh | 0.046648 | 0.046648 | 0.046648 | 0.0 | 6.18 Comm | 0.025532 | 0.025532 | 0.025532 | 0.0 | 3.38 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.13 Other | | 0.07851 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17640 -388.83365 -388.83365 366.90403 202.251 63.248181 835.2129 -388.83365 0 17700 -388.84239 -388.84239 7.8052127 6.247445 6.7385184 10.429675 -388.84239 0 17800 -388.8426 -388.8426 1.0679622 1.3610317 0.98345024 0.85940463 -388.8426 0 17900 -388.8426 -388.8426 0.34456722 1.2758153 0.34535109 -0.5874647 -388.8426 0 18000 -388.8426 -388.8426 -0.0039681929 -0.82952946 0.14038613 0.67723875 -388.8426 0 18100 -388.8426 -388.8426 -0.10425912 -0.09276666 -0.11400533 -0.10600537 -388.8426 0 18200 -388.8426 -388.8426 -1.5658438e-05 8.6380334e-05 -1.1196075e-05 -0.00012215957 -388.8426 0 18300 -388.8426 -388.8426 0.00010776283 9.955582e-05 0.00019547641 2.8256257e-05 -388.8426 0 18326 -388.8426 -388.8426 -1.2107781e-05 -7.9794357e-05 6.5124363e-06 3.6958578e-05 -388.8426 0 Loop time of 0.597956 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833649596 -388.842600983 -388.842600983 Force two-norm initial, final = 1.07531 1.05375e-07 Force max component initial, final = 0.994208 9.5047e-08 Final line search alpha, max atom move = 1 9.5047e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47296 | 0.47296 | 0.47296 | 0.0 | 79.10 Neigh | 0.042432 | 0.042432 | 0.042432 | 0.0 | 7.10 Comm | 0.020283 | 0.020283 | 0.020283 | 0.0 | 3.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.14 Other | | 0.06132 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14319 ave 14319 max 14319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14319 Ave neighs/atom = 123.44 Neighbor list builds = 102 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 : 18326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18326 -388.73193 -388.73193 430.52409 311.61086 98.591782 881.36963 -388.73193 0 18400 -388.74271 -388.74271 16.489531 11.082115 13.037449 25.349029 -388.74271 0 18500 -388.74293 -388.74293 -0.50483863 -1.1495744 -0.298646 -0.066295513 -388.74293 0 18600 -388.74294 -388.74294 -0.066828196 0.085914518 -0.20747181 -0.078927298 -388.74294 0 18700 -388.74294 -388.74294 0.0975584 0.13793083 -0.22816619 0.38291055 -388.74294 0 18800 -388.74294 -388.74294 -0.0004276487 0.004913532 -0.0013661166 -0.0048303615 -388.74294 0 18900 -388.74294 -388.74294 -5.6533513e-06 -3.16706e-06 -1.0819407e-06 -1.2711053e-05 -388.74294 0 18990 -388.74294 -388.74294 -1.7838572e-06 -1.5123844e-06 -3.1976284e-06 -6.4155886e-07 -388.74294 0 Loop time of 0.610467 on 1 procs for 664 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 = -388.73192573 -388.742937033 -388.742937033 Force two-norm initial, final = 1.16679 4.62051e-09 Force max component initial, final = 1.04972 3.81155e-09 Final line search alpha, max atom move = 1 3.81155e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46309 | 0.46309 | 0.46309 | 0.0 | 75.86 Neigh | 0.064725 | 0.064725 | 0.064725 | 0.0 | 10.60 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 3.53 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.13 Other | | 0.06017 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 151 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 : 18990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18990 -388.64876 -388.64876 495.9366 433.58855 172.4035 881.81775 -388.64876 0 19000 -388.65891 -388.65891 338.73492 326.74671 395.73305 293.725 -388.65891 0 19100 -388.66357 -388.66357 -10.406506 -12.771626 -10.3604 -8.0874906 -388.66357 0 19200 -388.66367 -388.66367 -0.41631652 -1.8418444 -1.9548847 2.5477795 -388.66367 0 19300 -388.66367 -388.66367 -0.020712575 -0.0055309554 -0.0078588335 -0.048747935 -388.66367 0 19400 -388.66367 -388.66367 -0.05881322 -0.05622043 -0.076323056 -0.043896174 -388.66367 0 19500 -388.66367 -388.66367 -0.072416677 -0.0933509 -0.018339671 -0.10555946 -388.66367 0 19600 -388.66367 -388.66367 -0.03838438 -0.041920289 -0.051007142 -0.022225708 -388.66367 0 19700 -388.66367 -388.66367 0.047459205 0.054290108 0.052688854 0.035398653 -388.66367 0 19800 -388.66367 -388.66367 0.00033787691 0.00043311424 0.00021519638 0.00036532011 -388.66367 0 19893 -388.66367 -388.66367 2.7402905e-05 2.8959868e-05 2.8552145e-05 2.4696701e-05 -388.66367 0 Loop time of 0.792935 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648760151 -388.663669978 -388.663669978 Force two-norm initial, final = 1.23216 5.82996e-08 Force max component initial, final = 1.05105 3.45613e-08 Final line search alpha, max atom move = 1 3.45613e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.636 | 0.636 | 0.636 | 0.0 | 80.21 Neigh | 0.048374 | 0.048374 | 0.048374 | 0.0 | 6.10 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 3.34 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.12 Other | | 0.08097 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 19893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19893 -388.59964 -388.59964 427.95546 426.72346 223.07377 634.06916 -388.59964 0 19900 -388.60624 -388.60624 -8.9330568 -7.0854952 12.555254 -32.268929 -388.60624 0 20000 -388.62073 -388.62073 76.904376 25.274861 65.676012 139.76226 -388.62073 0 20100 -388.62167 -388.62167 3.4249974 3.1955359 3.7651557 3.3143005 -388.62167 0 20200 -388.62171 -388.62171 -0.3389857 -0.28620026 -0.92932692 0.19857007 -388.62171 0 20300 -388.62172 -388.62172 -0.22774458 1.3747698 -1.6187572 -0.4392463 -388.62172 0 20400 -388.62172 -388.62172 -0.57258193 -0.36301617 -0.90342011 -0.45130953 -388.62172 0 20500 -388.62172 -388.62172 -0.0041621712 -0.0043655291 -0.0075248388 -0.00059614563 -388.62172 0 20600 -388.62172 -388.62172 -0.00011251519 -0.00011012336 -0.00011769627 -0.00010972593 -388.62172 0 20700 -388.62172 -388.62172 -1.625016e-07 3.0375684e-06 1.4607616e-06 -4.9858347e-06 -388.62172 0 20800 -388.62172 -388.62172 -1.0124464e-08 -2.5939105e-08 1.452045e-08 -1.8954736e-08 -388.62172 0 20842 -388.62172 -388.62172 -3.9232022e-09 -3.4671422e-09 -3.9858781e-09 -4.3165864e-09 -388.62172 0 Loop time of 0.874469 on 1 procs for 949 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599643949 -388.621720064 -388.621720064 Force two-norm initial, final = 0.982746 8.79127e-12 Force max component initial, final = 0.756684 5.14949e-12 Final line search alpha, max atom move = 1 5.14949e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67338 | 0.67338 | 0.67338 | 0.0 | 77.00 Neigh | 0.082213 | 0.082213 | 0.082213 | 0.0 | 9.40 Comm | 0.030413 | 0.030413 | 0.030413 | 0.0 | 3.48 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.13 Other | | 0.08715 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14155 Ave neighs/atom = 122.026 Neighbor list builds = 197 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20842 -388.60212 -388.60212 504.12469 455.85281 256.05584 800.46543 -388.60212 0 20900 -388.61678 -388.61678 -19.115783 14.499064 -8.2380832 -63.60833 -388.61678 0 21000 -388.61814 -388.61814 -0.093699664 7.8069979 -1.4023862 -6.6857108 -388.61814 0 21100 -388.61831 -388.61831 -1.7403621 -1.2815392 -2.1537621 -1.7857851 -388.61831 0 21200 -388.61831 -388.61831 -0.041164594 -0.25014409 0.069106595 0.057543718 -388.61831 0 21300 -388.61831 -388.61831 0.030346173 -0.072847403 0.28491802 -0.1210321 -388.61831 0 21400 -388.61831 -388.61831 -0.47579013 -0.45862467 -0.59181466 -0.37693107 -388.61831 0 21500 -388.61831 -388.61831 0.027214678 0.10431362 -0.019866531 -0.0028030526 -388.61831 0 21600 -388.61831 -388.61831 0.0018039931 0.0088761589 -0.0048773831 0.0014132036 -388.61831 0 21700 -388.61831 -388.61831 -0.0002680293 -0.00029781661 -0.00030646046 -0.00019981083 -388.61831 0 21800 -388.61831 -388.61831 3.3259945e-05 6.320779e-05 3.6161086e-05 4.1095819e-07 -388.61831 0 21900 -388.61831 -388.61831 -5.211331e-09 -1.4071782e-08 1.0053138e-09 -2.5675246e-09 -388.61831 0 22000 -388.61831 -388.61831 -1.6798307e-09 1.5613805e-08 -2.3775368e-08 3.1220715e-09 -388.61831 0 22077 -388.61831 -388.61831 -7.6566685e-09 -4.7982129e-09 -5.7666439e-09 -1.2405149e-08 -388.61831 0 Loop time of 1.09734 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60212297 -388.618314426 -388.618314426 Force two-norm initial, final = 1.16549 2.16744e-11 Force max component initial, final = 0.957601 1.48401e-11 Final line search alpha, max atom move = 1 1.48401e-11 Iterations, force evaluations = 1235 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86982 | 0.86982 | 0.86982 | 0.0 | 79.27 Neigh | 0.075578 | 0.075578 | 0.075578 | 0.0 | 6.89 Comm | 0.037188 | 0.037188 | 0.037188 | 0.0 | 3.39 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.13 Other | | 0.1131 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14123 ave 14123 max 14123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14123 Ave neighs/atom = 121.75 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 : 22077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22077 -388.63253 -388.63253 462.37104 568.68913 79.373875 739.05013 -388.63253 0 22100 -388.64003 -388.64003 18.119227 -4.8136858 30.188134 28.983233 -388.64003 0 22200 -388.6429 -388.6429 -2.6210077 -2.1094479 -2.9674078 -2.7861673 -388.6429 0 22300 -388.64301 -388.64301 -0.052141635 -0.055739338 -0.21413672 0.11345115 -388.64301 0 22400 -388.64301 -388.64301 0.46946307 0.25327857 0.76311414 0.39199649 -388.64301 0 22500 -388.64301 -388.64301 -0.24705107 -0.15830518 -0.29920876 -0.28363928 -388.64301 0 22600 -388.64301 -388.64301 -0.027771746 -0.094750674 0.0075217466 0.0039136885 -388.64301 0 22700 -388.64301 -388.64301 -0.015068619 -0.014866402 -0.019036165 -0.01130329 -388.64301 0 22800 -388.64301 -388.64301 -0.0036468507 0.043738118 -0.091290321 0.03661165 -388.64301 0 22900 -388.64301 -388.64301 -0.00113872 -0.00070490056 -0.0010424665 -0.0016687929 -388.64301 0 22965 -388.64301 -388.64301 -0.00025282764 -0.00061967711 -0.00011938762 -1.9418202e-05 -388.64301 0 Loop time of 0.774569 on 1 procs for 888 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63253019 -388.643013155 -388.643013155 Force two-norm initial, final = 1.13438 7.58545e-07 Force max component initial, final = 0.885895 7.43408e-07 Final line search alpha, max atom move = 1 7.43408e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61939 | 0.61939 | 0.61939 | 0.0 | 79.97 Neigh | 0.047991 | 0.047991 | 0.047991 | 0.0 | 6.20 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 3.35 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.13 Other | | 0.08004 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14091 Ave neighs/atom = 121.474 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22965 -388.66527 -388.66527 204.5311 237.00406 71.956003 304.63324 -388.66527 0 23000 -388.66667 -388.66667 -10.988598 -1.211199 -35.129678 3.3750826 -388.66667 0 23100 -388.66688 -388.66688 -4.0134869 0.97108214 -2.8002255 -10.211317 -388.66688 0 23200 -388.6669 -388.6669 -1.0600821 -0.10064603 -2.5726527 -0.50694761 -388.6669 0 23300 -388.6669 -388.6669 -0.061002552 -0.19419745 -0.13728263 0.14847242 -388.6669 0 23400 -388.6669 -388.6669 -0.002161529 -0.00047477177 0.00045215832 -0.0064619734 -388.6669 0 23500 -388.6669 -388.6669 0.00018821115 0.00023702385 0.00022796004 9.9649558e-05 -388.6669 0 23600 -388.6669 -388.6669 1.7132204e-06 1.9167311e-06 -6.9503761e-06 1.0173306e-05 -388.6669 0 23658 -388.6669 -388.6669 -1.6989022e-07 -5.7820434e-07 3.0823067e-06 -3.013773e-06 -388.6669 0 Loop time of 0.600145 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665265951 -388.66690268 -388.66690268 Force two-norm initial, final = 0.478421 5.47596e-09 Force max component initial, final = 0.365639 3.70155e-09 Final line search alpha, max atom move = 1 3.70155e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47521 | 0.47521 | 0.47521 | 0.0 | 79.18 Neigh | 0.041607 | 0.041607 | 0.041607 | 0.0 | 6.93 Comm | 0.020462 | 0.020462 | 0.020462 | 0.0 | 3.41 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.13 Other | | 0.06195 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14091 Ave neighs/atom = 121.474 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 : 23658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23658 -388.68052 -388.68052 127.28859 149.33588 45.057734 187.47215 -388.68052 0 23700 -388.68105 -388.68105 5.5779498 3.0274089 5.4189632 8.2874775 -388.68105 0 23800 -388.6811 -388.6811 0.32607428 0.32563096 0.33606104 0.31653084 -388.6811 0 23900 -388.6811 -388.6811 -0.19516388 -0.40431184 -0.20135377 0.020173979 -388.6811 0 24000 -388.6811 -388.6811 -0.13000351 -0.079637823 0.0038940798 -0.31426678 -388.6811 0 24100 -388.6811 -388.6811 0.0072706727 0.076930112 0.031030703 -0.086148797 -388.6811 0 24200 -388.6811 -388.6811 0.0005760226 0.00027786082 -0.001794946 0.003245153 -388.6811 0 24300 -388.6811 -388.6811 1.2666157e-06 1.0376312e-06 1.2130025e-06 1.5492134e-06 -388.6811 0 24400 -388.6811 -388.6811 4.2577001e-06 3.6884923e-06 5.0332629e-06 4.0513452e-06 -388.6811 0 24500 -388.6811 -388.6811 2.6818701e-09 3.860079e-09 1.6676639e-09 2.5178673e-09 -388.6811 0 24536 -388.6811 -388.6811 2.9305431e-09 9.8942665e-09 7.8980598e-09 -9.0006969e-09 -388.6811 0 Loop time of 0.756523 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 = -388.680521397 -388.681097459 -388.681097459 Force two-norm initial, final = 0.297109 1.92829e-11 Force max component initial, final = 0.225123 1.18833e-11 Final line search alpha, max atom move = 1 1.18833e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61718 | 0.61718 | 0.61718 | 0.0 | 81.58 Neigh | 0.03153 | 0.03153 | 0.03153 | 0.0 | 4.17 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 3.32 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.14 Other | | 0.08144 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14091 Ave neighs/atom = 121.474 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 : 24536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24536 -388.68265 -388.68265 13.946258 16.457169 4.955881 20.425723 -388.68265 0 24600 -388.68266 -388.68266 2.2029487 2.1435848 2.7365739 1.7286874 -388.68266 0 24700 -388.68266 -388.68266 -0.18223466 -0.099674691 -0.57844301 0.13141372 -388.68266 0 24800 -388.68266 -388.68266 -0.024324418 -0.059015292 0.0092941768 -0.02325214 -388.68266 0 24900 -388.68266 -388.68266 -0.00064044797 -0.00012729216 -1.0325005e-06 -0.0017930193 -388.68266 0 24998 -388.68266 -388.68266 -4.0033296e-05 -0.00022428377 0.00011968348 -1.5499601e-05 -388.68266 0 Loop time of 0.390717 on 1 procs for 462 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 = -388.682651324 -388.682657957 -388.682657957 Force two-norm initial, final = 0.0325191 5.8876e-07 Force max component initial, final = 0.0245348 2.69408e-07 Final line search alpha, max atom move = 1 2.69408e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32913 | 0.32913 | 0.32913 | 0.0 | 84.24 Neigh | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 1.14 Comm | 0.012706 | 0.012706 | 0.012706 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.14 Other | | 0.0438 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14091 Ave neighs/atom = 121.474 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 : 24998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24998 -388.67097 -388.67097 -101.24073 -120.01603 -35.96754 -147.73861 -388.67097 0 25000 -388.67098 -388.67098 -11.281047 -8.8154923 -26.954036 1.9263885 -388.67098 0 25100 -388.67132 -388.67132 -3.5340834 -11.888013 3.365747 -2.0799843 -388.67132 0 25200 -388.67133 -388.67133 0.50685276 0.37115792 0.536225 0.61317538 -388.67133 0 25300 -388.67133 -388.67133 -0.00056340894 -0.0017239923 -0.00032182396 0.00035558947 -388.67133 0 25400 -388.67133 -388.67133 0.00013499344 0.00016370861 8.3999442e-05 0.00015727227 -388.67133 0 25500 -388.67133 -388.67133 1.985526e-07 4.8884181e-08 1.8006393e-07 3.6670968e-07 -388.67133 0 25600 -388.67133 -388.67133 -6.2221474e-09 -6.5460522e-08 3.0639811e-08 1.6154269e-08 -388.67133 0 25700 -388.67133 -388.67133 -6.5889632e-10 -9.2066215e-10 -8.4671659e-10 -2.0931021e-10 -388.67133 0 25702 -388.67133 -388.67133 1.0655375e-08 1.3023488e-08 1.1999266e-08 6.9433718e-09 -388.67133 0 Loop time of 0.597509 on 1 procs for 704 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 = -388.670967431 -388.671325616 -388.671325616 Force two-norm initial, final = 0.235958 2.29139e-11 Force max component initial, final = 0.177465 1.56418e-11 Final line search alpha, max atom move = 1 1.56418e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49222 | 0.49222 | 0.49222 | 0.0 | 82.38 Neigh | 0.019175 | 0.019175 | 0.019175 | 0.0 | 3.21 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 3.32 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.14 Other | | 0.06524 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14091 Ave neighs/atom = 121.474 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 : 25702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25702 -388.64813 -388.64813 -171.46847 -204.10299 -61.830709 -248.47171 -388.64813 0 25800 -388.6493 -388.6493 -6.2294126 -3.1711648 -12.32602 -3.1910529 -388.6493 0 25900 -388.64931 -388.64931 0.62174816 1.1589516 -0.052899036 0.75919189 -388.64931 0 26000 -388.64931 -388.64931 0.35687685 0.15409958 -0.022106496 0.93863748 -388.64931 0 26100 -388.64931 -388.64931 0.075938071 -0.12002923 0.45960659 -0.11176315 -388.64931 0 26200 -388.64931 -388.64931 0.0061000648 0.0020164161 0.017960359 -0.0016765811 -388.64931 0 26300 -388.64931 -388.64931 0.019043539 0.075077404 0.021497171 -0.039443958 -388.64931 0 26400 -388.64931 -388.64931 0.014598736 0.017577616 0.013542353 0.01267624 -388.64931 0 26500 -388.64931 -388.64931 -0.0041564141 -0.0027929382 -0.0050153175 -0.0046609867 -388.64931 0 26600 -388.64931 -388.64931 -3.6660391e-06 1.0531108e-05 -4.7643787e-06 -1.6764847e-05 -388.64931 0 26700 -388.64931 -388.64931 -1.1877122e-08 1.0898712e-08 3.8741315e-08 -8.5271393e-08 -388.64931 0 26800 -388.64931 -388.64931 8.2562966e-09 9.2084143e-09 9.0679825e-09 6.492493e-09 -388.64931 0 26822 -388.64931 -388.64931 3.5047332e-09 1.6771555e-09 4.336822e-09 4.5002222e-09 -388.64931 0 Loop time of 0.94162 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648133575 -388.649313975 -388.649313975 Force two-norm initial, final = 0.398734 2.34151e-11 Force max component initial, final = 0.298399 6.96028e-12 Final line search alpha, max atom move = 1 6.96028e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77788 | 0.77788 | 0.77788 | 0.0 | 82.61 Neigh | 0.030376 | 0.030376 | 0.030376 | 0.0 | 3.23 Comm | 0.030641 | 0.030641 | 0.030641 | 0.0 | 3.25 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.13 Other | | 0.1012 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14091 Ave neighs/atom = 121.474 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26822 -388.61962 -388.61962 -264.24743 -350.31032 -77.934546 -364.49743 -388.61962 0 26900 -388.62278 -388.62278 5.1456731 -2.3911727 11.433153 6.3950397 -388.62278 0 27000 -388.62299 -388.62299 4.5449196 -0.33472132 10.114694 3.854786 -388.62299 0 27100 -388.62299 -388.62299 -0.24457981 0.060574296 -0.18447071 -0.60984302 -388.62299 0 27200 -388.623 -388.623 2.2690027 2.2431625 2.8862645 1.6775812 -388.623 0 27300 -388.623 -388.623 -0.09004805 -0.13626493 -0.02010104 -0.11377818 -388.623 0 27400 -388.623 -388.623 -0.064114863 -0.015614073 -0.1018761 -0.074854415 -388.623 0 27500 -388.623 -388.623 -0.0021774706 -0.0035111792 -0.0015123986 -0.0015088339 -388.623 0 27600 -388.623 -388.623 -0.00036702585 -0.00022275161 -0.0002462011 -0.00063212483 -388.623 0 27700 -388.623 -388.623 -7.8219265e-07 1.5042221e-05 -2.2922938e-06 -1.5096505e-05 -388.623 0 27800 -388.623 -388.623 -3.7520578e-09 -1.8318286e-08 1.1608307e-08 -4.5461947e-09 -388.623 0 27900 -388.623 -388.623 -1.3798006e-08 -1.9562172e-08 -2.8720727e-08 6.8888817e-09 -388.623 0 27975 -388.623 -388.623 -8.348189e-09 -8.8465377e-09 -4.8240789e-09 -1.1373951e-08 -388.623 0 Loop time of 0.968582 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619623572 -388.622995649 -388.622995649 Force two-norm initial, final = 0.621891 1.85057e-11 Force max component initial, final = 0.43755 1.36501e-11 Final line search alpha, max atom move = 1 1.36501e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79826 | 0.79826 | 0.79826 | 0.0 | 82.41 Neigh | 0.033072 | 0.033072 | 0.033072 | 0.0 | 3.41 Comm | 0.031949 | 0.031949 | 0.031949 | 0.0 | 3.30 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.14 Other | | 0.1037 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14107 ave 14107 max 14107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14107 Ave neighs/atom = 121.612 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 : 27975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27975 -388.60046 -388.60046 -346.38422 -481.39424 -80.956472 -476.80195 -388.60046 0 28000 -388.60543 -388.60543 -36.073142 -231.0654 -46.44217 169.28814 -388.60543 0 28100 -388.60844 -388.60844 -4.9428745 -7.8087955 -7.0119037 -0.0079242439 -388.60844 0 28200 -388.61242 -388.61242 17.847555 25.61727 23.01312 4.9122759 -388.61242 0 28300 -388.61275 -388.61275 -10.781278 -8.7565183 -8.9811001 -14.606216 -388.61275 0 28400 -388.61277 -388.61277 -1.3159642 0.38543995 -1.0574506 -3.2758819 -388.61277 0 28500 -388.61277 -388.61277 2.791029 2.8244507 3.1487223 2.3999139 -388.61277 0 28600 -388.61277 -388.61277 -0.0017514918 0.0074989287 0.014229324 -0.026982728 -388.61277 0 28700 -388.61277 -388.61277 -0.0007624351 -0.0012355623 -0.00023083439 -0.00082090865 -388.61277 0 28800 -388.61277 -388.61277 -0.00018094557 -0.00017496872 -0.00018221844 -0.00018564954 -388.61277 0 28900 -388.61277 -388.61277 2.5109435e-10 2.5344112e-09 7.2149612e-08 -7.393074e-08 -388.61277 0 29000 -388.61277 -388.61277 -1.1270184e-09 5.8765918e-11 -4.0537952e-09 6.1397401e-10 -388.61277 0 29048 -388.61277 -388.61277 -1.520919e-08 -1.2798315e-08 -1.0181141e-08 -2.2648115e-08 -388.61277 0 Loop time of 0.983982 on 1 procs for 1073 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600456231 -388.612772381 -388.612772381 Force two-norm initial, final = 0.829412 3.38442e-11 Force max component initial, final = 0.577399 2.71733e-11 Final line search alpha, max atom move = 1 2.71733e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72467 | 0.72467 | 0.72467 | 0.0 | 73.65 Neigh | 0.1286 | 0.1286 | 0.1286 | 0.0 | 13.07 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 3.68 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.12 Other | | 0.09317 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14219 ave 14219 max 14219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14219 Ave neighs/atom = 122.578 Neighbor list builds = 320 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29048 -388.63587 -388.63587 -489.84275 -405.95508 -281.59334 -781.97983 -388.63587 0 29100 -388.65262 -388.65262 -48.233624 -35.988765 -46.261894 -62.450214 -388.65262 0 29200 -388.65452 -388.65452 -2.6974199 -2.7991035 -3.6066854 -1.6864707 -388.65452 0 29300 -388.6546 -388.6546 1.212901 -1.5469321 5.4059435 -0.22030841 -388.6546 0 29400 -388.65461 -388.65461 -1.2362112 2.3964337 -2.8902389 -3.2148285 -388.65461 0 29500 -388.65461 -388.65461 -0.038443564 -0.03604927 -0.06437312 -0.014908302 -388.65461 0 29600 -388.65461 -388.65461 -0.025396576 -0.11943724 0.011735426 0.031512088 -388.65461 0 29700 -388.65461 -388.65461 -0.013946616 0.013599344 -0.025399058 -0.030040134 -388.65461 0 29800 -388.65461 -388.65461 -0.043075948 -0.050372673 -0.052240722 -0.026614448 -388.65461 0 29900 -388.65461 -388.65461 0.0031581504 0.0031055235 0.0035746462 0.0027942815 -388.65461 0 29909 -388.65461 -388.65461 0.0002893044 0.00021619525 0.00046490113 0.00018681683 -388.65461 0 Loop time of 0.784208 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63587406 -388.654610694 -388.654610694 Force two-norm initial, final = 1.12948 8.15939e-07 Force max component initial, final = 0.93511 5.55163e-07 Final line search alpha, max atom move = 1 5.55163e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60369 | 0.60369 | 0.60369 | 0.0 | 76.98 Neigh | 0.072974 | 0.072974 | 0.072974 | 0.0 | 9.31 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 3.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.12 Other | | 0.07868 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 174 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 : 29909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29909 -388.71054 -388.71054 -485.06174 -408.83348 -218.76704 -827.58471 -388.71054 0 30000 -388.7253 -388.7253 5.2766859 -26.620808 -2.2463304 44.697196 -388.7253 0 30100 -388.72559 -388.72559 1.29006 1.1361669 1.7932302 0.94078298 -388.72559 0 30200 -388.72559 -388.72559 1.7924957 1.1114623 1.5683176 2.6977073 -388.72559 0 30300 -388.7256 -388.7256 0.10055217 -1.9896504 2.3030325 -0.011725636 -388.7256 0 30400 -388.7256 -388.7256 0.07958468 -0.08014155 0.17999346 0.13890213 -388.7256 0 30500 -388.7256 -388.7256 0.29407801 0.73317796 0.35494963 -0.20589358 -388.7256 0 30600 -388.7256 -388.7256 0.048363202 0.15125782 -0.043445352 0.037277135 -388.7256 0 30700 -388.7256 -388.7256 -0.014572284 -0.03139884 -0.0084017811 -0.00391623 -388.7256 0 30766 -388.7256 -388.7256 0.0075169498 0.0075158517 0.0082329298 0.0068020679 -388.7256 0 Loop time of 0.733539 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 = -388.710540101 -388.72559569 -388.72559569 Force two-norm initial, final = 1.16163 1.68866e-05 Force max component initial, final = 0.988119 9.81715e-06 Final line search alpha, max atom move = 1 9.81715e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58725 | 0.58725 | 0.58725 | 0.0 | 80.06 Neigh | 0.044802 | 0.044802 | 0.044802 | 0.0 | 6.11 Comm | 0.024508 | 0.024508 | 0.024508 | 0.0 | 3.34 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.13 Other | | 0.07585 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 30766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30766 -388.80951 -388.80951 -350.85601 -298.58628 -151.93701 -602.04474 -388.80951 0 30800 -388.81924 -388.81924 -8.7517331 -3.0626233 -5.2391955 -17.95338 -388.81924 0 30900 -388.82004 -388.82004 -3.8547912 -6.5109281 -5.753205 0.69975957 -388.82004 0 31000 -388.82008 -388.82008 0.52543534 0.76250476 0.37980348 0.43399778 -388.82008 0 31100 -388.82008 -388.82008 -0.59152049 -0.44594888 -0.97403635 -0.35457624 -388.82008 0 31200 -388.82008 -388.82008 -0.47058481 -0.40181248 -0.50941562 -0.50052634 -388.82008 0 31300 -388.82008 -388.82008 -0.43891224 -0.43860223 -0.32209635 -0.55603813 -388.82008 0 31400 -388.82008 -388.82008 -0.16218198 -0.065857529 -0.090235837 -0.33045257 -388.82008 0 31500 -388.82008 -388.82008 -0.064778493 -0.084427017 -0.27131621 0.16140775 -388.82008 0 31600 -388.82008 -388.82008 -0.010562961 -0.0058763013 -0.014869625 -0.010942956 -388.82008 0 31658 -388.82008 -388.82008 -0.0018734389 -0.002308558 0.0082624679 -0.011574227 -388.82008 0 Loop time of 0.806492 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 = -388.809511532 -388.820079787 -388.820079787 Force two-norm initial, final = 0.861366 1.99725e-05 Force max component initial, final = 0.717933 1.3803e-05 Final line search alpha, max atom move = 1 1.3803e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62898 | 0.62898 | 0.62898 | 0.0 | 77.99 Neigh | 0.066306 | 0.066306 | 0.066306 | 0.0 | 8.22 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 3.47 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.12 Other | | 0.08211 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14285 ave 14285 max 14285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14285 Ave neighs/atom = 123.147 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 : 31658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31658 -388.91762 -388.91762 -328.22135 -194.83592 -88.170337 -701.65779 -388.91762 0 31700 -388.92859 -388.92859 -97.739742 -184.95023 -123.12451 14.855512 -388.92859 0 31800 -388.93036 -388.93036 -9.9361094 -11.298374 -10.499326 -8.0106284 -388.93036 0 31900 -388.93039 -388.93039 -0.19979428 0.0012350254 -0.78347947 0.18286161 -388.93039 0 32000 -388.93039 -388.93039 0.045122419 0.39653728 -0.24360521 -0.017564813 -388.93039 0 32100 -388.93039 -388.93039 0.064959283 0.024095662 0.087503827 0.083278361 -388.93039 0 32200 -388.93039 -388.93039 0.018598869 0.033926942 0.010087045 0.01178262 -388.93039 0 32300 -388.93039 -388.93039 0.0011172475 0.00045314904 0.0031373787 -0.00023878515 -388.93039 0 32400 -388.93039 -388.93039 -1.6351212e-07 1.8340068e-07 2.9096009e-07 -9.6489713e-07 -388.93039 0 32468 -388.93039 -388.93039 -1.6280926e-09 -1.0629563e-06 -8.0189148e-07 1.8599635e-06 -388.93039 0 Loop time of 0.713936 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917623482 -388.930388405 -388.930388405 Force two-norm initial, final = 0.91386 2.7325e-09 Force max component initial, final = 0.83601 2.21698e-09 Final line search alpha, max atom move = 1 2.21698e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5473 | 0.5473 | 0.5473 | 0.0 | 76.66 Neigh | 0.069252 | 0.069252 | 0.069252 | 0.0 | 9.70 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 3.55 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.12 Other | | 0.07103 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 162 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 : 32468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32468 -389.04425 -389.04425 -410.24871 -257.0757 -128.449 -845.22143 -389.04425 0 32500 -389.05591 -389.05591 -216.09345 -185.17889 -304.56726 -158.53421 -389.05591 0 32600 -389.0571 -389.0571 10.872008 3.8242813 6.8893832 21.902361 -389.0571 0 32700 -389.05724 -389.05724 6.7574576 10.096274 2.0102538 8.1658453 -389.05724 0 32800 -389.05727 -389.05727 0.23718086 0.21409653 0.30833568 0.18911038 -389.05727 0 32900 -389.05727 -389.05727 -0.055939376 -0.10515917 0.0078118219 -0.070470783 -389.05727 0 33000 -389.05727 -389.05727 -0.0053853243 0.014962969 0.0020918794 -0.033210822 -389.05727 0 33100 -389.05727 -389.05727 0.00012090609 0.0001050887 8.4432388e-05 0.00017319719 -389.05727 0 33174 -389.05727 -389.05727 -4.9578289e-05 -4.9621761e-05 -5.2478669e-05 -4.6634437e-05 -389.05727 0 Loop time of 0.659479 on 1 procs for 706 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 = -389.044253661 -389.057267279 -389.057267279 Force two-norm initial, final = 1.10601 1.03229e-07 Force max component initial, final = 1.00606 6.24023e-08 Final line search alpha, max atom move = 1 6.24023e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49326 | 0.49326 | 0.49326 | 0.0 | 74.79 Neigh | 0.076573 | 0.076573 | 0.076573 | 0.0 | 11.61 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 3.61 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.06489 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 183 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 : 33174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33174 -389.18616 -389.18616 -370.48946 -217.58862 -126.69932 -767.18045 -389.18616 0 33200 -389.195 -389.195 -20.542517 -13.734976 -26.590895 -21.301679 -389.195 0 33300 -389.19601 -389.19601 -9.5466917 -21.887596 8.1334633 -14.885943 -389.19601 0 33400 -389.19608 -389.19608 -1.3617569 -0.33204752 -2.6275166 -1.1257066 -389.19608 0 33500 -389.19609 -389.19609 -0.23820167 -0.062971959 0.72469724 -1.3763303 -389.19609 0 33600 -389.19609 -389.19609 -0.064801728 -0.098064615 0.019673261 -0.11601383 -389.19609 0 33700 -389.19609 -389.19609 -0.0047337546 -0.0071318235 -0.00085779942 -0.0062116408 -389.19609 0 33746 -389.19609 -389.19609 -0.00037506952 -0.00043391792 -0.00026151556 -0.00042977508 -389.19609 0 Loop time of 0.498002 on 1 procs for 572 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186160092 -389.196087626 -389.196087626 Force two-norm initial, final = 1.0096 1.2651e-06 Force max component initial, final = 0.912305 5.15581e-07 Final line search alpha, max atom move = 1 5.15581e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40464 | 0.40464 | 0.40464 | 0.0 | 81.25 Neigh | 0.023878 | 0.023878 | 0.023878 | 0.0 | 4.79 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 3.28 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.13 Other | | 0.05237 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 33746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33746 -389.32481 -389.32481 -238.33015 -41.814573 -47.707798 -625.46808 -389.32481 0 33800 -389.33165 -389.33165 31.566286 45.806024 44.770339 4.1224964 -389.33165 0 33900 -389.33182 -389.33182 -2.6084112 -3.0000151 -2.3905811 -2.4346374 -389.33182 0 34000 -389.33183 -389.33183 -0.93341443 -1.5783423 -1.7818375 0.55993657 -389.33183 0 34100 -389.33183 -389.33183 -0.53278873 -1.5670886 0.45751362 -0.48879121 -389.33183 0 34200 -389.33183 -389.33183 0.25744083 0.18142519 0.20601368 0.38488363 -389.33183 0 34300 -389.33183 -389.33183 0.011136269 0.0034352096 0.21647151 -0.18649791 -389.33183 0 34400 -389.33183 -389.33183 0.13918418 0.11531412 0.13468362 0.16755479 -389.33183 0 34500 -389.33183 -389.33183 -0.0045289741 -0.0051244374 -0.0040608627 -0.004401622 -389.33183 0 34600 -389.33183 -389.33183 0.0010980561 0.00099676218 0.0013863365 0.00091106958 -389.33183 0 34700 -389.33183 -389.33183 1.7166192e-06 -2.5138647e-06 1.3857192e-06 6.2780031e-06 -389.33183 0 34800 -389.33183 -389.33183 5.6507305e-08 4.293183e-08 8.7942741e-08 3.8647345e-08 -389.33183 0 34900 -389.33183 -389.33183 3.0538604e-09 2.1091258e-08 -1.1916592e-08 -1.308509e-11 -389.33183 0 34922 -389.33183 -389.33183 -2.9568799e-10 1.1526854e-09 -6.4729137e-10 -1.392458e-09 -389.33183 0 Loop time of 1.02565 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 = -389.324811721 -389.331831796 -389.331831796 Force two-norm initial, final = 0.796576 2.85061e-12 Force max component initial, final = 0.743285 1.65516e-12 Final line search alpha, max atom move = 1 1.65516e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83423 | 0.83423 | 0.83423 | 0.0 | 81.34 Neigh | 0.048117 | 0.048117 | 0.048117 | 0.0 | 4.69 Comm | 0.03384 | 0.03384 | 0.03384 | 0.0 | 3.30 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.13 Other | | 0.1079 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 34922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34922 -389.44777 -389.44777 -131.61894 85.191905 -3.709774 -476.33895 -389.44777 0 35000 -389.45239 -389.45239 5.4129263 12.34556 8.7809126 -4.8876942 -389.45239 0 35100 -389.45247 -389.45247 -0.12448271 -0.26335901 -0.011845669 -0.09824347 -389.45247 0 35200 -389.45247 -389.45247 -0.13935617 0.035942284 0.023879871 -0.47789067 -389.45247 0 35300 -389.45247 -389.45247 -0.014404648 0.024257122 -0.098698018 0.031226952 -389.45247 0 35400 -389.45247 -389.45247 -0.005666208 -0.014159972 0.001336009 -0.0041746609 -389.45247 0 35500 -389.45247 -389.45247 -0.0053221241 -0.0014367791 -0.010864527 -0.0036650662 -389.45247 0 35600 -389.45247 -389.45247 -0.0036904116 -0.0037300052 -0.0040395504 -0.0033016791 -389.45247 0 35700 -389.45247 -389.45247 6.4795199e-06 4.9447565e-06 8.1383506e-06 6.3554525e-06 -389.45247 0 35768 -389.45247 -389.45247 -9.4331488e-08 2.4506627e-07 -7.395985e-07 2.1153777e-07 -389.45247 0 Loop time of 0.696858 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 = -389.447771691 -389.452468102 -389.452468102 Force two-norm initial, final = 0.618533 3.11023e-09 Force max component initial, final = 0.565819 8.78311e-10 Final line search alpha, max atom move = 1 8.78311e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57126 | 0.57126 | 0.57126 | 0.0 | 81.98 Neigh | 0.029473 | 0.029473 | 0.029473 | 0.0 | 4.23 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.24 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.13 Other | | 0.07251 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 35768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35768 -389.54593 -389.54593 -104.44429 95.131569 16.129277 -424.59372 -389.54593 0 35800 -389.54853 -389.54853 -57.707486 -44.751512 -95.61595 -32.754997 -389.54853 0 35900 -389.5487 -389.5487 -1.3466291 -2.2139388 -0.26263314 -1.5633154 -389.5487 0 36000 -389.5487 -389.5487 -0.47807724 -0.50888359 -0.45054126 -0.47480686 -389.5487 0 36100 -389.5487 -389.5487 -0.14500709 -0.23231706 -0.1105714 -0.09213282 -389.5487 0 36200 -389.5487 -389.5487 -0.038342705 -0.070363745 -0.024141348 -0.020523021 -389.5487 0 36267 -389.5487 -389.5487 0.0015535895 -3.3776002e-05 0.0052338443 -0.00053929993 -389.5487 0 Loop time of 0.447633 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545931056 -389.548703605 -389.548703605 Force two-norm initial, final = 0.546359 6.2874e-06 Force max component initial, final = 0.504216 6.2145e-06 Final line search alpha, max atom move = 1 6.2145e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34948 | 0.34948 | 0.34948 | 0.0 | 78.07 Neigh | 0.036696 | 0.036696 | 0.036696 | 0.0 | 8.20 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 3.45 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.13 Other | | 0.04533 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 36267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36267 -389.61192 -389.61192 -117.16694 6.2713264 32.574078 -390.34624 -389.61192 0 36300 -389.61339 -389.61339 18.566597 38.004329 6.1117265 11.583735 -389.61339 0 36400 -389.61355 -389.61355 6.6385987 8.7702931 4.7212993 6.4242037 -389.61355 0 36500 -389.61355 -389.61355 0.27702906 0.53146199 0.25673721 0.042887987 -389.61355 0 36600 -389.61355 -389.61355 1.0267265 1.0357005 1.7258101 0.31866898 -389.61355 0 36700 -389.61355 -389.61355 -0.1068413 -0.19821107 -0.14144824 0.019135417 -389.61355 0 36800 -389.61355 -389.61355 0.0028513903 0.0017705427 0.0082380029 -0.0014543747 -389.61355 0 36900 -389.61355 -389.61355 -6.9041706e-07 0.00012764113 -8.3669654e-05 -4.6042726e-05 -389.61355 0 37000 -389.61355 -389.61355 -0.00013396805 -0.00014065682 -0.00014210012 -0.00011914722 -389.61355 0 37018 -389.61355 -389.61355 3.1887127e-06 -4.2683733e-05 -8.5707833e-05 0.0001379577 -389.61355 0 Loop time of 0.6342 on 1 procs for 751 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 = -389.611918915 -389.613553261 -389.613553261 Force two-norm initial, final = 0.47939 2.39597e-07 Force max component initial, final = 0.463483 1.6385e-07 Final line search alpha, max atom move = 1 1.6385e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 81.77 Neigh | 0.027151 | 0.027151 | 0.027151 | 0.0 | 4.28 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 3.27 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.0667 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37018 -389.64802 -389.64802 -57.599745 -46.404451 42.387429 -168.78221 -389.64802 0 37100 -389.64829 -389.64829 -1.5126572 -6.2795407 2.0644962 -0.322927 -389.64829 0 37200 -389.6483 -389.6483 0.30853685 0.64986536 0.48166347 -0.20591827 -389.6483 0 37300 -389.6483 -389.6483 0.37575789 0.4543714 0.36656758 0.30633469 -389.6483 0 37400 -389.6483 -389.6483 -0.0079656279 0.0023168653 0.048807432 -0.075021181 -389.6483 0 37500 -389.6483 -389.6483 0.0019580861 0.0017227777 0.0022419702 0.0019095105 -389.6483 0 37600 -389.6483 -389.6483 8.8454748e-07 1.74295e-07 8.1006788e-07 1.6692796e-06 -389.6483 0 37700 -389.6483 -389.6483 8.7409095e-08 4.1623284e-07 -6.1355683e-08 -9.2649875e-08 -389.6483 0 37800 -389.6483 -389.6483 5.4492547e-08 5.1109296e-08 1.2325582e-07 -1.0887481e-08 -389.6483 0 37900 -389.6483 -389.6483 -2.7974404e-08 -4.2703953e-08 -1.2469794e-08 -2.8749466e-08 -389.6483 0 37942 -389.6483 -389.6483 3.8597166e-09 5.5709822e-09 3.5254015e-09 2.4827662e-09 -389.6483 0 Loop time of 0.791061 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648015743 -389.648297628 -389.648297628 Force two-norm initial, final = 0.218693 1.20543e-11 Force max component initial, final = 0.200373 6.61322e-12 Final line search alpha, max atom move = 1 6.61322e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66173 | 0.66173 | 0.66173 | 0.0 | 83.65 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 1.90 Comm | 0.025536 | 0.025536 | 0.025536 | 0.0 | 3.23 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.14 Other | | 0.08749 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 37942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37942 -389.65794 -389.65794 -11.701911 -55.978873 58.858419 -37.985281 -389.65794 0 38000 -389.65796 -389.65796 -0.065953071 -0.10291088 0.49510171 -0.59005004 -389.65796 0 38100 -389.65796 -389.65796 0.029621554 0.18120821 0.06294799 -0.15529154 -389.65796 0 38200 -389.65796 -389.65796 0.16619378 -0.075576387 0.13624332 0.4379144 -389.65796 0 38300 -389.65796 -389.65796 -0.25572349 -0.24645451 -0.29136894 -0.22934702 -389.65796 0 38400 -389.65796 -389.65796 -0.0040817774 -0.0015984254 -0.0077820949 -0.0028648118 -389.65796 0 38500 -389.65796 -389.65796 -1.9083962e-05 1.1744765e-05 -4.508975e-05 -2.39069e-05 -389.65796 0 38593 -389.65796 -389.65796 -3.3807332e-08 -1.5610811e-08 -6.4415891e-08 -2.1395295e-08 -389.65796 0 Loop time of 0.538648 on 1 procs for 651 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657942827 -389.657960721 -389.657960721 Force two-norm initial, final = 0.106829 2.07335e-10 Force max component initial, final = 0.0698696 7.64581e-11 Final line search alpha, max atom move = 1 7.64581e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45779 | 0.45779 | 0.45779 | 0.0 | 84.99 Neigh | 0.0036349 | 0.0036349 | 0.0036349 | 0.0 | 0.67 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.16 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.13 Other | | 0.05937 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38593 -389.65443 -389.65443 3.5300958 1.2715829 -3.9062829 13.224987 -389.65443 0 38600 -389.65443 -389.65443 -0.24281241 -0.1503253 -0.31206098 -0.26605094 -389.65443 0 38700 -389.65443 -389.65443 -0.00074095543 0.040350652 -0.018403917 -0.024169601 -389.65443 0 38800 -389.65443 -389.65443 -0.00020970324 -0.00023317803 -0.00021730387 -0.00017862781 -389.65443 0 38900 -389.65443 -389.65443 -4.3384199e-06 -6.1969982e-06 -5.3801679e-06 -1.4380937e-06 -389.65443 0 39000 -389.65443 -389.65443 -7.6854906e-08 -1.1862677e-07 -4.9568986e-08 -6.2368962e-08 -389.65443 0 39100 -389.65443 -389.65443 2.0778523e-08 2.5586463e-08 1.138123e-08 2.5367877e-08 -389.65443 0 39141 -389.65443 -389.65443 3.07519e-09 5.5501262e-09 2.0887298e-09 1.586714e-09 -389.65443 0 Loop time of 0.429328 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654429123 -389.654430532 -389.654430532 Force two-norm initial, final = 0.0167037 9.65622e-12 Force max component initial, final = 0.0156989 6.58838e-12 Final line search alpha, max atom move = 1 6.58838e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36655 | 0.36655 | 0.36655 | 0.0 | 85.38 Neigh | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.42 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04682 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39141 -389.64307 -389.64307 12.519022 -76.359801 69.694435 44.222431 -389.64307 0 39200 -389.64309 -389.64309 -1.4185268 -3.0046001 -1.6763098 0.42532956 -389.64309 0 39300 -389.64309 -389.64309 -0.68197782 -0.94891685 -1.2155135 0.11849686 -389.64309 0 39400 -389.64309 -389.64309 -0.32629338 -0.73193698 -0.34216463 0.09522147 -389.64309 0 39500 -389.64309 -389.64309 0.3350386 0.30491418 0.35675455 0.34344707 -389.64309 0 39579 -389.64309 -389.64309 0.00018744248 4.859947e-05 7.1968701e-05 0.00044175928 -389.64309 0 Loop time of 0.36052 on 1 procs for 438 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 = -389.643067484 -389.643092333 -389.643092333 Force two-norm initial, final = 0.133857 4.06635e-06 Force max component initial, final = 0.0906442 8.42416e-07 Final line search alpha, max atom move = 1 8.42416e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30739 | 0.30739 | 0.30739 | 0.0 | 85.26 Neigh | 0.0016847 | 0.0016847 | 0.0016847 | 0.0 | 0.47 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 3.12 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.14 Other | | 0.03959 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 39579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39579 -389.61886 -389.61886 13.602982 -113.59963 62.69177 91.716805 -389.61886 0 39600 -389.61892 -389.61892 -0.8373579 -2.3211565 2.2013022 -2.3922194 -389.61892 0 39700 -389.61893 -389.61893 0.084410516 -0.021544603 0.15338036 0.12139579 -389.61893 0 39800 -389.61893 -389.61893 0.17748817 0.23515851 0.13179112 0.16551487 -389.61893 0 39900 -389.61893 -389.61893 0.041811917 -0.099737401 0.13404151 0.091131646 -389.61893 0 39991 -389.61893 -389.61893 -0.0060915663 -0.0062396154 -0.0060821131 -0.0059529706 -389.61893 0 Loop time of 0.342713 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618855651 -389.618929468 -389.618929468 Force two-norm initial, final = 0.189468 1.4726e-05 Force max component initial, final = 0.134853 7.40836e-06 Final line search alpha, max atom move = 1 7.40836e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28967 | 0.28967 | 0.28967 | 0.0 | 84.52 Neigh | 0.0044358 | 0.0044358 | 0.0044358 | 0.0 | 1.29 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 3.17 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.15 Other | | 0.03716 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 39991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39991 -389.58803 -389.58803 -11.488496 -199.52709 42.670267 122.39133 -389.58803 0 40000 -389.58813 -389.58813 -13.678298 -14.792845 -21.896026 -4.3460239 -389.58813 0 40100 -389.58816 -389.58816 -0.2845774 -0.50483018 -0.3925685 0.043666467 -389.58816 0 40200 -389.58816 -389.58816 0.052348505 0.25472465 -0.0028745562 -0.094804578 -389.58816 0 40300 -389.58816 -389.58816 -0.00032325944 -0.00040876493 0.00077771403 -0.0013387274 -389.58816 0 40354 -389.58816 -389.58816 -0.00042916207 -0.00044033452 -0.00046648855 -0.00038066313 -389.58816 0 Loop time of 0.310455 on 1 procs for 363 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 = -389.588030725 -389.588158404 -389.588158404 Force two-norm initial, final = 0.283236 9.31028e-07 Force max component initial, final = 0.236861 5.53733e-07 Final line search alpha, max atom move = 1 5.53733e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25712 | 0.25712 | 0.25712 | 0.0 | 82.82 Neigh | 0.0099239 | 0.0099239 | 0.0099239 | 0.0 | 3.20 Comm | 0.0099671 | 0.0099671 | 0.0099671 | 0.0 | 3.21 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.13 Other | | 0.03296 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 40354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40354 -389.55508 -389.55508 -32.07682 -240.58458 5.010158 139.34396 -389.55508 0 40400 -389.55523 -389.55523 -4.021689 -8.7758388 -1.5140413 -1.7751868 -389.55523 0 40500 -389.55523 -389.55523 0.70644161 -1.3550478 -0.12805213 3.6024248 -389.55523 0 40600 -389.55523 -389.55523 0.2833856 0.51800934 0.16290987 0.16923759 -389.55523 0 40700 -389.55523 -389.55523 0.10787512 0.024567546 0.12333092 0.17572689 -389.55523 0 40800 -389.55523 -389.55523 0.0066204682 -0.0068144024 0.063077677 -0.03640187 -389.55523 0 40900 -389.55523 -389.55523 0.00028631461 0.00095366968 0.00012498254 -0.00021970838 -389.55523 0 41000 -389.55523 -389.55523 5.478421e-05 5.7181197e-05 5.9959013e-05 4.7212419e-05 -389.55523 0 41036 -389.55523 -389.55523 1.4713802e-05 2.2034393e-05 1.0441747e-05 1.1665266e-05 -389.55523 0 Loop time of 0.573119 on 1 procs for 682 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 = -389.555079547 -389.555232114 -389.555232114 Force two-norm initial, final = 0.330748 3.9438e-08 Force max component initial, final = 0.285599 2.61638e-08 Final line search alpha, max atom move = 1 2.61638e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48244 | 0.48244 | 0.48244 | 0.0 | 84.18 Neigh | 0.0095577 | 0.0095577 | 0.0095577 | 0.0 | 1.67 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 3.17 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.14 Other | | 0.06199 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 41036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41036 -389.5216 -389.5216 -22.249769 -188.40273 -37.407195 159.06061 -389.5216 0 41100 -389.52176 -389.52176 -0.99329808 -6.0922284 5.7186546 -2.6063205 -389.52176 0 41200 -389.52177 -389.52177 -0.52227216 -0.47439636 -0.59422822 -0.4981919 -389.52177 0 41300 -389.52177 -389.52177 -0.041599245 -0.26558749 0.21153345 -0.0707437 -389.52177 0 41400 -389.52177 -389.52177 -0.008659708 -0.063549507 -0.082625227 0.12019561 -389.52177 0 41500 -389.52177 -389.52177 -0.0069887847 -0.0051310835 -0.0085341086 -0.0073011621 -389.52177 0 41600 -389.52177 -389.52177 -8.6720131e-05 -7.0162189e-05 -0.00012637786 -6.3620344e-05 -389.52177 0 41700 -389.52177 -389.52177 -2.2130677e-06 -3.2749045e-05 -3.3411641e-06 2.9451006e-05 -389.52177 0 41800 -389.52177 -389.52177 1.7488581e-06 1.7099001e-06 2.068766e-06 1.4679083e-06 -389.52177 0 41888 -389.52177 -389.52177 8.3633325e-09 -2.7621747e-08 -5.0563082e-09 5.7768053e-08 -389.52177 0 Loop time of 0.711174 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521604349 -389.521767691 -389.521767691 Force two-norm initial, final = 0.296903 7.751e-11 Force max component initial, final = 0.223646 6.85567e-11 Final line search alpha, max atom move = 1 6.85567e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59434 | 0.59434 | 0.59434 | 0.0 | 83.57 Neigh | 0.017024 | 0.017024 | 0.017024 | 0.0 | 2.39 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 3.19 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.13 Other | | 0.07603 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 41888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41888 -389.4914 -389.4914 19.789174 -10.060731 -66.54131 135.96956 -389.4914 0 41900 -389.49149 -389.49149 1.582312 7.8474528 0.36840407 -3.4689208 -389.49149 0 42000 -389.49154 -389.49154 3.1940683 2.9841304 2.0045174 4.5935572 -389.49154 0 42100 -389.49154 -389.49154 0.086648365 0.038119711 0.043564009 0.17826137 -389.49154 0 42200 -389.49154 -389.49154 0.084579168 0.070892168 0.059620405 0.12322493 -389.49154 0 42300 -389.49154 -389.49154 -0.00061719113 -0.008068307 0.019398403 -0.013181669 -389.49154 0 42400 -389.49154 -389.49154 2.6403732e-05 -0.00052043176 0.00058376154 1.5881411e-05 -389.49154 0 42500 -389.49154 -389.49154 1.386529e-06 -6.5986077e-06 7.6598613e-06 3.0983335e-06 -389.49154 0 42502 -389.49154 -389.49154 2.8810224e-08 2.0137867e-07 3.8709057e-07 -5.0203857e-07 -389.49154 0 Loop time of 0.498538 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 = -389.491395725 -389.491535993 -389.491535993 Force two-norm initial, final = 0.181547 1.77635e-09 Force max component initial, final = 0.161402 5.95857e-10 Final line search alpha, max atom move = 1 5.95857e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42052 | 0.42052 | 0.42052 | 0.0 | 84.35 Neigh | 0.0081284 | 0.0081284 | 0.0081284 | 0.0 | 1.63 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 3.15 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.13 Other | | 0.05338 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 42502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42502 -389.47016 -389.47016 96.477416 218.30765 -57.835155 128.95975 -389.47016 0 42600 -389.47034 -389.47034 -0.12720669 -1.7055005 0.29254204 1.0313384 -389.47034 0 42700 -389.47034 -389.47034 -0.078227898 -0.0099018255 -0.17095903 -0.053822843 -389.47034 0 42800 -389.47034 -389.47034 -0.010178091 -0.0084728181 -0.011458727 -0.010602727 -389.47034 0 42900 -389.47034 -389.47034 -0.01438994 -0.048341585 0.010797394 -0.0056256307 -389.47034 0 42972 -389.47034 -389.47034 0.00055280604 0.00061405621 -0.0043118591 0.005356221 -389.47034 0 Loop time of 0.372957 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470163013 -389.470341957 -389.470341957 Force two-norm initial, final = 0.309999 8.34946e-06 Force max component initial, final = 0.259155 6.35864e-06 Final line search alpha, max atom move = 1 6.35864e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31377 | 0.31377 | 0.31377 | 0.0 | 84.13 Neigh | 0.0067902 | 0.0067902 | 0.0067902 | 0.0 | 1.82 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 3.19 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.14 Other | | 0.03987 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 42972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42972 -389.45558 -389.45558 4.3080955 -34.864246 -42.476762 90.265294 -389.45558 0 43000 -389.45563 -389.45563 0.42707191 -4.0885736 2.2076075 3.1621819 -389.45563 0 43100 -389.45563 -389.45563 -0.097300675 0.53481043 -0.16358212 -0.66313033 -389.45563 0 43200 -389.45563 -389.45563 -0.0095473948 -0.013451378 -0.015966726 0.0007759194 -389.45563 0 43300 -389.45563 -389.45563 -0.004354385 -0.0044128811 -0.0027183254 -0.0059319486 -389.45563 0 43400 -389.45563 -389.45563 1.8253469e-07 2.9333869e-05 1.6265612e-05 -4.5051877e-05 -389.45563 0 43500 -389.45563 -389.45563 -1.1749245e-06 -1.3409935e-06 -1.497474e-06 -6.8630606e-07 -389.45563 0 43600 -389.45563 -389.45563 3.2136941e-09 6.0083429e-09 2.2189312e-08 -1.8556573e-08 -389.45563 0 43666 -389.45563 -389.45563 3.164228e-09 6.1263742e-09 -7.4201417e-10 4.108324e-09 -389.45563 0 Loop time of 0.580984 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455583487 -389.455632789 -389.455632789 Force two-norm initial, final = 0.125938 2.05376e-11 Force max component initial, final = 0.10717 7.2741e-12 Final line search alpha, max atom move = 1 7.2741e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49022 | 0.49022 | 0.49022 | 0.0 | 84.38 Neigh | 0.0075529 | 0.0075529 | 0.0075529 | 0.0 | 1.30 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 3.20 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.14 Other | | 0.06368 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 43666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43666 -389.44024 -389.44024 58.957779 43.756946 1.6528626 131.46353 -389.44024 0 43700 -389.44033 -389.44033 -0.8330366 3.1387261 -2.7956578 -2.8421781 -389.44033 0 43800 -389.44034 -389.44034 0.67741371 0.58588798 -0.97077443 2.4171276 -389.44034 0 43900 -389.44034 -389.44034 1.4656991 -0.27755222 1.132102 3.5425475 -389.44034 0 44000 -389.44034 -389.44034 0.94014463 1.189366 1.5344566 0.096611229 -389.44034 0 44100 -389.44034 -389.44034 -0.36748574 -0.65842703 -0.54627749 0.1022473 -389.44034 0 44200 -389.44034 -389.44034 -0.1978803 -0.46326009 0.010575603 -0.14095641 -389.44034 0 44300 -389.44034 -389.44034 -0.13362042 -0.33585567 -0.078815423 0.013809843 -389.44034 0 44400 -389.44034 -389.44034 0.042278258 -0.1090318 0.15737638 0.078490192 -389.44034 0 44500 -389.44034 -389.44034 2.3629601e-05 -0.00011932745 -0.00049345384 0.00068367009 -389.44034 0 44600 -389.44034 -389.44034 2.8003185e-06 4.6862325e-06 1.7756714e-06 1.9390518e-06 -389.44034 0 44700 -389.44034 -389.44034 -2.2668395e-07 2.7354105e-07 -5.1452358e-07 -4.3906932e-07 -389.44034 0 44746 -389.44034 -389.44034 1.6946652e-08 1.7096914e-08 2.0455869e-08 1.3287172e-08 -389.44034 0 Loop time of 0.921166 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440235666 -389.440343688 -389.440343688 Force two-norm initial, final = 0.165679 4.43717e-11 Force max component initial, final = 0.156086 2.42913e-11 Final line search alpha, max atom move = 1 2.42913e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77697 | 0.77697 | 0.77697 | 0.0 | 84.35 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 1.38 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 3.15 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.13 Other | | 0.101 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 44746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44746 -389.42953 -389.42953 -43.164763 -229.92334 14.950477 85.47857 -389.42953 0 44800 -389.42961 -389.42961 -2.6690561 -5.5659671 4.066442 -6.5076431 -389.42961 0 44900 -389.42961 -389.42961 -0.26638314 -0.13089285 -0.35401515 -0.31424142 -389.42961 0 45000 -389.42961 -389.42961 -0.27342437 -0.29839856 -0.5258744 0.003999851 -389.42961 0 45100 -389.42961 -389.42961 -0.31968914 -0.47298874 -0.24410715 -0.24197152 -389.42961 0 45200 -389.42961 -389.42961 -0.10199195 -0.12950181 -0.10204642 -0.074427627 -389.42961 0 45300 -389.42961 -389.42961 -0.00014346988 -0.00012471229 -0.00012678728 -0.00017891008 -389.42961 0 45400 -389.42961 -389.42961 9.6115846e-05 9.5662224e-05 9.1139832e-05 0.00010154548 -389.42961 0 45500 -389.42961 -389.42961 2.5630479e-08 -4.5148594e-08 -4.2629361e-07 5.4833364e-07 -389.42961 0 45600 -389.42961 -389.42961 7.6535572e-09 8.2749654e-09 2.6782356e-09 1.200747e-08 -389.42961 0 45640 -389.42961 -389.42961 2.3915981e-09 6.6098371e-09 1.7253128e-09 -1.1603557e-09 -389.42961 0 Loop time of 0.733029 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429528327 -389.429610179 -389.429610179 Force two-norm initial, final = 0.292097 1.00758e-11 Force max component initial, final = 0.273012 7.85044e-12 Final line search alpha, max atom move = 1 7.85044e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62402 | 0.62402 | 0.62402 | 0.0 | 85.13 Neigh | 0.0063236 | 0.0063236 | 0.0063236 | 0.0 | 0.86 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 3.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.13 Other | | 0.0789 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 45640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45640 -389.42906 -389.42906 36.0008 -68.938854 51.436231 125.50502 -389.42906 0 45700 -389.42915 -389.42915 -0.47974724 -2.8867074 5.2638241 -3.8163584 -389.42915 0 45800 -389.42915 -389.42915 -0.15337128 -0.41851809 0.04338376 -0.084979521 -389.42915 0 45900 -389.42915 -389.42915 -0.32444738 -0.39264718 -0.2892518 -0.29144316 -389.42915 0 46000 -389.42915 -389.42915 0.0021302128 0.012233499 -0.010497374 0.0046545138 -389.42915 0 46100 -389.42915 -389.42915 -0.00013881043 -0.00086473306 0.0026850218 -0.00223672 -389.42915 0 46200 -389.42915 -389.42915 4.7447563e-05 2.5480254e-05 0.00016346768 -4.6605246e-05 -389.42915 0 46300 -389.42915 -389.42915 9.1521467e-06 1.1978981e-05 7.7206022e-07 1.4705399e-05 -389.42915 0 46400 -389.42915 -389.42915 -6.2446042e-08 3.0068898e-07 5.820241e-07 -1.0700512e-06 -389.42915 0 46500 -389.42915 -389.42915 6.3655424e-09 -8.0629736e-09 1.2618074e-08 1.4541527e-08 -389.42915 0 46514 -389.42915 -389.42915 4.8808114e-08 7.6095629e-08 3.3936704e-08 3.6392011e-08 -389.42915 0 Loop time of 0.738865 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 = -389.429062196 -389.429151557 -389.429151557 Force two-norm initial, final = 0.181269 1.08115e-10 Force max component initial, final = 0.149019 9.03686e-11 Final line search alpha, max atom move = 1 9.03686e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62424 | 0.62424 | 0.62424 | 0.0 | 84.49 Neigh | 0.010945 | 0.010945 | 0.010945 | 0.0 | 1.48 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.12 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.13 Other | | 0.07947 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 46514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46514 -389.43419 -389.43419 114.8366 124.20785 53.521272 166.78069 -389.43419 0 46600 -389.43439 -389.43439 8.150375 7.9714972 11.25127 5.2283581 -389.43439 0 46700 -389.43439 -389.43439 -0.11299889 -0.1055477 -0.12029126 -0.11315772 -389.43439 0 46800 -389.43439 -389.43439 -0.00035737494 -0.0086623158 0.045632843 -0.038042652 -389.43439 0 46900 -389.43439 -389.43439 -6.621921e-06 3.2121957e-05 7.8090056e-06 -5.9796725e-05 -389.43439 0 47000 -389.43439 -389.43439 -3.924896e-07 -7.0998199e-06 1.2476491e-06 4.674702e-06 -389.43439 0 47078 -389.43439 -389.43439 -3.00552e-09 -2.2642435e-08 -7.0268228e-09 2.0652698e-08 -389.43439 0 Loop time of 0.488326 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434188312 -389.434387963 -389.434387963 Force two-norm initial, final = 0.256018 6.31252e-11 Force max component initial, final = 0.198039 2.68886e-11 Final line search alpha, max atom move = 1 2.68886e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40619 | 0.40619 | 0.40619 | 0.0 | 83.18 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.87 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.13 Other | | 0.05197 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47078 -389.44172 -389.44172 169.1432 223.33966 36.676214 247.41372 -389.44172 0 47100 -389.4421 -389.4421 -8.0715587 0.5132455 6.7419931 -31.469915 -389.4421 0 47200 -389.44224 -389.44224 -3.5717567 -7.0468442 -3.7852201 0.1167943 -389.44224 0 47300 -389.44224 -389.44224 -1.6077633 -0.10813422 -2.0600065 -2.6551492 -389.44224 0 47400 -389.44224 -389.44224 -1.022351 -0.13869319 -0.93822631 -1.9901335 -389.44224 0 47500 -389.44224 -389.44224 -0.13662318 -0.090257228 -0.14469447 -0.17491786 -389.44224 0 47600 -389.44224 -389.44224 -0.19715964 -0.2022837 -0.19714492 -0.19205029 -389.44224 0 47700 -389.44224 -389.44224 -0.095650103 -0.11529904 -0.10935914 -0.06229213 -389.44224 0 47800 -389.44224 -389.44224 0.00027907553 -0.0050165447 0.007533627 -0.0016798557 -389.44224 0 47900 -389.44224 -389.44224 -2.3295618e-05 6.2523362e-05 -0.0001374254 5.0151851e-06 -389.44224 0 48000 -389.44224 -389.44224 -1.3208256e-05 -7.0258243e-06 -1.8990027e-05 -1.3608917e-05 -389.44224 0 48057 -389.44224 -389.44224 6.9353294e-07 7.3577724e-06 -1.6658529e-06 -3.6113206e-06 -389.44224 0 Loop time of 0.829688 on 1 procs for 979 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 = -389.441716327 -389.442244758 -389.442244758 Force two-norm initial, final = 0.400045 1.00211e-08 Force max component initial, final = 0.293835 8.73914e-09 Final line search alpha, max atom move = 1 8.73914e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68348 | 0.68348 | 0.68348 | 0.0 | 82.38 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 3.82 Comm | 0.026478 | 0.026478 | 0.026478 | 0.0 | 3.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.13 Other | | 0.08679 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 48057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48057 -389.45162 -389.45162 160.62077 179.39859 13.042937 289.42079 -389.45162 0 48100 -389.4522 -389.4522 11.053051 2.2022215 -3.5844881 34.54142 -389.4522 0 48200 -389.45228 -389.45228 -0.32204732 -0.11459429 -0.77915629 -0.072391366 -389.45228 0 48300 -389.45228 -389.45228 -0.20934218 -0.39754438 -0.082351967 -0.14813019 -389.45228 0 48400 -389.45228 -389.45228 -0.18610041 -0.26474011 -0.34404916 0.050488049 -389.45228 0 48500 -389.45228 -389.45228 0.04838216 0.40015866 -0.085837697 -0.16917448 -389.45228 0 48600 -389.45228 -389.45228 0.0019236232 0.0060122807 -0.0045738445 0.0043324333 -389.45228 0 48700 -389.45228 -389.45228 0.0037865965 0.0036048123 0.0046639798 0.0030909973 -389.45228 0 48800 -389.45228 -389.45228 0.00035952449 -0.0028877393 0.0031194233 0.00084688946 -389.45228 0 48900 -389.45228 -389.45228 5.7551336e-06 4.7361972e-06 7.0280022e-06 5.5012014e-06 -389.45228 0 48966 -389.45228 -389.45228 -2.019409e-08 -2.3875825e-08 -2.0454759e-08 -1.6251687e-08 -389.45228 0 Loop time of 0.769701 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451622217 -389.452279267 -389.452279267 Force two-norm initial, final = 0.406553 5.26857e-11 Force max component initial, final = 0.343818 2.83685e-11 Final line search alpha, max atom move = 1 2.83685e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63245 | 0.63245 | 0.63245 | 0.0 | 82.17 Neigh | 0.030658 | 0.030658 | 0.030658 | 0.0 | 3.98 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 3.24 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.08051 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 48966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48966 -389.46158 -389.46158 156.26639 111.85114 10.76376 346.18426 -389.46158 0 49000 -389.46232 -389.46232 12.001773 13.936375 14.763942 7.305002 -389.46232 0 49100 -389.46256 -389.46256 9.7930795 14.737695 15.210097 -0.568554 -389.46256 0 49200 -389.46257 -389.46257 1.8050014 2.9090045 1.0107852 1.4952146 -389.46257 0 49300 -389.46257 -389.46257 0.8324933 1.1552771 0.68665694 0.65554589 -389.46257 0 49400 -389.46258 -389.46258 -0.11027511 0.79454769 -1.0684164 -0.056956648 -389.46258 0 49500 -389.46258 -389.46258 0.012758625 0.022230383 0.0081534372 0.0078920548 -389.46258 0 49600 -389.46258 -389.46258 0.00067906718 0.0005840301 0.0011070864 0.000346085 -389.46258 0 49647 -389.46258 -389.46258 -0.00025597666 -0.00028221339 -0.0013164326 0.000830716 -389.46258 0 Loop time of 0.614269 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 = -389.461579499 -389.462576076 -389.462576076 Force two-norm initial, final = 0.434409 3.06836e-06 Force max component initial, final = 0.41137 1.56519e-06 Final line search alpha, max atom move = 1 1.56519e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48125 | 0.48125 | 0.48125 | 0.0 | 78.35 Neigh | 0.048707 | 0.048707 | 0.048707 | 0.0 | 7.93 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 3.41 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.13 Other | | 0.06245 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49647 -389.46987 -389.46987 175.98931 78.563118 37.603431 411.8014 -389.46987 0 49700 -389.4709 -389.4709 -0.67201829 9.1690209 6.7129053 -17.897981 -389.4709 0 49800 -389.47098 -389.47098 2.7570048 6.6777522 3.9405998 -2.3473376 -389.47098 0 49900 -389.471 -389.471 2.9748745 6.832824 3.1936474 -1.1018479 -389.471 0 50000 -389.47104 -389.47104 1.5413342 2.0921411 0.87993976 1.6519217 -389.47104 0 50100 -389.47104 -389.47104 0.11498467 0.17719347 0.070194043 0.09756649 -389.47104 0 50200 -389.47104 -389.47104 0.084000125 0.059412472 0.22913706 -0.036549154 -389.47104 0 50300 -389.47104 -389.47104 0.042233046 0.023559691 -0.0091936109 0.11233306 -389.47104 0 50400 -389.47104 -389.47104 -0.012096768 -0.012821558 -0.01245557 -0.011013175 -389.47104 0 50458 -389.47104 -389.47104 -0.0020769091 -0.0028686947 -0.0006374042 -0.0027246283 -389.47104 0 Loop time of 0.744814 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469867823 -389.471038783 -389.471038783 Force two-norm initial, final = 0.502631 6.33884e-06 Force max component initial, final = 0.489519 3.41158e-06 Final line search alpha, max atom move = 1 3.41158e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57334 | 0.57334 | 0.57334 | 0.0 | 76.98 Neigh | 0.06867 | 0.06867 | 0.06867 | 0.0 | 9.22 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 3.49 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.13 Other | | 0.07563 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50458 -389.46783 -389.46783 -49.737552 -59.214653 28.779031 -118.77703 -389.46783 0 50500 -389.46792 -389.46792 -28.668646 -27.818082 -23.842882 -34.344975 -389.46792 0 50600 -389.46793 -389.46793 0.58695533 -0.48366799 1.0078913 1.2366427 -389.46793 0 50700 -389.46793 -389.46793 -0.032693746 -0.032254062 -0.033052303 -0.032774873 -389.46793 0 50800 -389.46793 -389.46793 0.00034411811 0.00013263514 0.00030243787 0.00059728131 -389.46793 0 50900 -389.46793 -389.46793 -8.5540917e-05 -6.0918118e-05 -0.0001248305 -7.0874132e-05 -389.46793 0 51000 -389.46793 -389.46793 2.5754464e-08 1.8715446e-08 4.1822486e-08 1.6725461e-08 -389.46793 0 51030 -389.46793 -389.46793 7.7633058e-09 5.5317351e-09 9.1475074e-09 8.6106748e-09 -389.46793 0 Loop time of 0.490847 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467828719 -389.467929573 -389.467929573 Force two-norm initial, final = 0.162046 3.2268e-11 Force max component initial, final = 0.141242 1.08756e-11 Final line search alpha, max atom move = 1 1.08756e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40482 | 0.40482 | 0.40482 | 0.0 | 82.47 Neigh | 0.016582 | 0.016582 | 0.016582 | 0.0 | 3.38 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.05259 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 51030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51030 -389.44962 -389.44962 -173.9903 -136.93432 14.383447 -399.42001 -389.44962 0 51100 -389.45086 -389.45086 0.56854524 -2.8836357 0.90958263 3.6796887 -389.45086 0 51200 -389.45097 -389.45097 -0.034408839 -0.060775112 -0.021691049 -0.020760356 -389.45097 0 51300 -389.45098 -389.45098 0.3644184 0.33952182 0.40129198 0.35244141 -389.45098 0 51400 -389.45098 -389.45098 0.012787087 0.020424304 0.0087122158 0.0092247405 -389.45098 0 51500 -389.45098 -389.45098 -0.031331736 -0.044144511 -0.017310103 -0.032540594 -389.45098 0 51530 -389.45098 -389.45098 0.0017634224 0.00032783788 0.0039305547 0.0010318746 -389.45098 0 Loop time of 0.459862 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449619501 -389.450975429 -389.450975429 Force two-norm initial, final = 0.504346 5.79189e-06 Force max component initial, final = 0.474916 4.67064e-06 Final line search alpha, max atom move = 1 4.67064e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3661 | 0.3661 | 0.3661 | 0.0 | 79.61 Neigh | 0.030222 | 0.030222 | 0.030222 | 0.0 | 6.57 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 3.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.13 Other | | 0.04755 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 51530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51530 -389.4151 -389.4151 -112.84707 -133.66968 16.177034 -221.04856 -389.4151 0 51600 -389.41541 -389.41541 14.299799 17.813951 24.084032 1.0014121 -389.41541 0 51700 -389.41543 -389.41543 -0.58463859 -0.16273869 -0.30976797 -1.2814091 -389.41543 0 51800 -389.41543 -389.41543 0.039071047 0.018236542 0.037521969 0.06145463 -389.41543 0 51900 -389.41543 -389.41543 -0.057441914 -0.041350055 -0.062126675 -0.068849011 -389.41543 0 52000 -389.41543 -389.41543 0.016552243 -0.013389024 0.048067265 0.014978488 -389.41543 0 52100 -389.41543 -389.41543 -0.00045542689 -0.049165283 0.045109511 0.002689491 -389.41543 0 52200 -389.41543 -389.41543 0.044425945 0.051556725 0.047012775 0.034708336 -389.41543 0 52300 -389.41543 -389.41543 -0.0051458378 -0.0052056356 -0.0059075105 -0.0043243674 -389.41543 0 52400 -389.41543 -389.41543 -0.00013927704 -0.00023212678 3.4921928e-05 -0.00022062627 -389.41543 0 52500 -389.41543 -389.41543 -8.0832626e-06 -1.3420562e-05 5.5366353e-06 -1.6365861e-05 -389.41543 0 52590 -389.41543 -389.41543 2.4557739e-07 -4.2675814e-08 4.4072142e-07 3.3868655e-07 -389.41543 0 Loop time of 0.908109 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415103473 -389.41543331 -389.41543331 Force two-norm initial, final = 0.30994 1.61814e-09 Force max component initial, final = 0.262721 5.23638e-10 Final line search alpha, max atom move = 1 5.23638e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76065 | 0.76065 | 0.76065 | 0.0 | 83.76 Neigh | 0.019785 | 0.019785 | 0.019785 | 0.0 | 2.18 Comm | 0.028892 | 0.028892 | 0.028892 | 0.0 | 3.18 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.13 Other | | 0.09742 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 52590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52590 -389.35348 -389.35348 11.382076 -85.183084 9.7945563 109.53476 -389.35348 0 52600 -389.35433 -389.35433 -23.293424 -21.571934 -12.546684 -35.761653 -389.35433 0 52700 -389.3544 -389.3544 3.1637643 4.9515895 0.35835821 4.1813452 -389.3544 0 52800 -389.3544 -389.3544 1.1715372 0.98899545 2.2114541 0.31416221 -389.3544 0 52900 -389.3544 -389.3544 0.83080344 1.1530862 1.5725171 -0.23319294 -389.3544 0 53000 -389.3544 -389.3544 0.0026585086 -0.68345963 0.0023581644 0.68907699 -389.3544 0 53100 -389.3544 -389.3544 -3.0402324e-05 0.0046956473 -0.0085889826 0.0038021283 -389.3544 0 53200 -389.3544 -389.3544 1.6524203e-05 1.9427841e-05 3.6546938e-05 -6.4021679e-06 -389.3544 0 53300 -389.3544 -389.3544 -1.9245535e-05 -2.5530094e-05 -1.4511812e-05 -1.76947e-05 -389.3544 0 53400 -389.3544 -389.3544 -3.8150323e-08 7.6374043e-09 -1.055841e-07 -1.6504276e-08 -389.3544 0 53493 -389.3544 -389.3544 2.9505391e-09 2.4136592e-09 4.510282e-09 1.9276761e-09 -389.3544 0 Loop time of 0.742512 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 = -389.353480222 -389.354403865 -389.354403865 Force two-norm initial, final = 0.20091 1.08361e-11 Force max component initial, final = 0.13016 5.35937e-12 Final line search alpha, max atom move = 1 5.35937e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62814 | 0.62814 | 0.62814 | 0.0 | 84.60 Neigh | 0.010642 | 0.010642 | 0.010642 | 0.0 | 1.43 Comm | 0.023359 | 0.023359 | 0.023359 | 0.0 | 3.15 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.13 Other | | 0.07921 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 53493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53493 -389.2655 -389.2655 141.70125 -7.0046393 18.689007 413.4194 -389.2655 0 53500 -389.26797 -389.26797 -81.046214 -96.087087 -84.536941 -62.514615 -389.26797 0 53600 -389.26882 -389.26882 -2.9990009 -4.6905162 -3.0115049 -1.2949815 -389.26882 0 53700 -389.26882 -389.26882 -0.54985293 -1.7223193 0.25593368 -0.1831732 -389.26882 0 53800 -389.26882 -389.26882 -0.8806242 -0.79243289 -0.41789146 -1.4315482 -389.26882 0 53900 -389.26882 -389.26882 -0.26967114 -0.012114747 -0.44081687 -0.3560818 -389.26882 0 54000 -389.26882 -389.26882 -0.077769346 -0.21478758 -0.13941951 0.12089905 -389.26882 0 54100 -389.26882 -389.26882 -0.013940701 -0.015198169 -0.015833075 -0.010790859 -389.26882 0 54200 -389.26882 -389.26882 -0.0002934591 -0.0091636511 0.010077805 -0.0017945311 -389.26882 0 54300 -389.26882 -389.26882 -0.00053502639 -0.00059637102 -0.00053012772 -0.00047858042 -389.26882 0 54384 -389.26882 -389.26882 -6.0178339e-06 -1.390893e-06 -1.1852395e-05 -4.8102141e-06 -389.26882 0 Loop time of 0.749565 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265496296 -389.268824203 -389.268824203 Force two-norm initial, final = 0.53234 1.82847e-08 Force max component initial, final = 0.491292 1.40871e-08 Final line search alpha, max atom move = 1 1.40871e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62839 | 0.62839 | 0.62839 | 0.0 | 83.83 Neigh | 0.015829 | 0.015829 | 0.015829 | 0.0 | 2.11 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 3.18 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.14 Other | | 0.08031 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 54384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54384 -389.15997 -389.15997 237.59326 98.60382 36.663322 577.51265 -389.15997 0 54400 -389.16465 -389.16465 -98.573891 -125.14621 -60.721534 -109.85393 -389.16465 0 54500 -389.16506 -389.16506 -4.5509644 -6.5064174 -11.268039 4.1215638 -389.16506 0 54600 -389.16508 -389.16508 -0.042674889 -0.19179315 0.050931474 0.012837008 -389.16508 0 54700 -389.16508 -389.16508 0.2074366 0.12453238 0.24419288 0.25358455 -389.16508 0 54800 -389.16508 -389.16508 0.018241005 0.021415859 0.023104202 0.010202953 -389.16508 0 54900 -389.16508 -389.16508 -0.0039032483 -0.0063075029 -0.0022619409 -0.0031403012 -389.16508 0 55000 -389.16508 -389.16508 -0.00013749531 -0.00026770201 -2.3139135e-05 -0.00012164479 -389.16508 0 55100 -389.16508 -389.16508 -7.8462813e-06 -8.1789525e-06 -7.8377401e-06 -7.5221514e-06 -389.16508 0 55200 -389.16508 -389.16508 4.1757962e-08 6.0052785e-08 4.0862917e-08 2.4358184e-08 -389.16508 0 55209 -389.16508 -389.16508 -2.8824034e-09 2.4849144e-11 3.7057322e-09 -1.2377792e-08 -389.16508 0 Loop time of 0.688699 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159966209 -389.165081115 -389.165081115 Force two-norm initial, final = 0.746469 2.23906e-11 Force max component initial, final = 0.686451 1.47116e-11 Final line search alpha, max atom move = 1 1.47116e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56664 | 0.56664 | 0.56664 | 0.0 | 82.28 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 4.05 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 3.20 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.12 Other | | 0.07104 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 55209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55209 -389.04549 -389.04549 373.74824 253.30501 104.24299 763.69673 -389.04549 0 55300 -389.0532 -389.0532 6.5404283 6.9672312 5.8943588 6.7596949 -389.0532 0 55400 -389.05323 -389.05323 -0.82859525 1.0773682 -4.1002149 0.53706103 -389.05323 0 55500 -389.05323 -389.05323 -0.073447228 0.050419513 -0.22894322 -0.041817979 -389.05323 0 55600 -389.05323 -389.05323 -0.16257015 -0.47051674 0.13138354 -0.14857726 -389.05323 0 55700 -389.05323 -389.05323 0.019330672 0.022541717 0.016630395 0.018819903 -389.05323 0 55728 -389.05323 -389.05323 0.0030328105 0.0057393386 0.0020399669 0.0013191261 -389.05323 0 Loop time of 0.45638 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045492196 -389.053230364 -389.053230364 Force two-norm initial, final = 1.0163 7.64118e-06 Force max component initial, final = 0.908041 6.82777e-06 Final line search alpha, max atom move = 1 6.82777e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36886 | 0.36886 | 0.36886 | 0.0 | 80.82 Neigh | 0.023363 | 0.023363 | 0.023363 | 0.0 | 5.12 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 3.33 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.14 Other | | 0.04821 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 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 : 55728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55728 -388.93397 -388.93397 458.28633 353.57247 145.61037 875.67616 -388.93397 0 55800 -388.94345 -388.94345 -12.42183 -17.075544 -9.5920774 -10.597867 -388.94345 0 55900 -388.94357 -388.94357 -0.57022406 -1.5531745 -0.23336783 0.075870131 -388.94357 0 56000 -388.94358 -388.94358 0.15173103 0.11912583 0.18841701 0.14765024 -388.94358 0 56100 -388.94358 -388.94358 0.0026218305 0.018518595 0.0095668967 -0.02022 -388.94358 0 56200 -388.94358 -388.94358 -0.00055022615 -0.00048642221 -0.00047926886 -0.00068498736 -388.94358 0 56300 -388.94358 -388.94358 4.8228191e-07 2.0948055e-07 -2.6126057e-06 3.8499709e-06 -388.94358 0 56400 -388.94358 -388.94358 -4.8993083e-08 -1.8651595e-07 1.1997561e-07 -8.0438908e-08 -388.94358 0 56500 -388.94358 -388.94358 3.3039567e-10 6.6711115e-09 4.6221158e-09 -1.030204e-08 -388.94358 0 56546 -388.94358 -388.94358 2.3705242e-09 2.624513e-09 1.5689573e-09 2.9181023e-09 -388.94358 0 Loop time of 0.702532 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933968378 -388.943575731 -388.943575731 Force two-norm initial, final = 1.18823 1.09144e-11 Force max component initial, final = 1.04172 3.47174e-12 Final line search alpha, max atom move = 1 3.47174e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57956 | 0.57956 | 0.57956 | 0.0 | 82.50 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.40 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 3.24 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.13 Other | | 0.0753 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 56546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56546 -388.82801 -388.82801 378.3454 220.08903 70.680934 844.26624 -388.82801 0 56600 -388.83702 -388.83702 0.72492479 13.593364 -1.8211846 -9.5974053 -388.83702 0 56700 -388.83717 -388.83717 -0.44713593 -3.0173073 0.75778984 0.91810967 -388.83717 0 56800 -388.83718 -388.83718 0.17632895 0.35562814 -0.25575595 0.42911465 -388.83718 0 56900 -388.83718 -388.83718 -0.065835571 -0.064487202 -0.053937447 -0.079082062 -388.83718 0 57000 -388.83718 -388.83718 0.0041646436 0.0013868351 0.0062224114 0.0048846843 -388.83718 0 57100 -388.83718 -388.83718 -5.6260091e-08 -5.6982762e-06 3.2978671e-06 2.2316288e-06 -388.83718 0 57200 -388.83718 -388.83718 -8.5050872e-07 -8.8501924e-07 -8.3434234e-07 -8.3216458e-07 -388.83718 0 57207 -388.83718 -388.83718 1.3726149e-08 2.0098909e-08 -9.1698379e-09 3.0249376e-08 -388.83718 0 Loop time of 0.596253 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 = -388.828013443 -388.837175686 -388.837175686 Force two-norm initial, final = 1.09158 3.13766e-10 Force max component initial, final = 1.00499 6.49358e-11 Final line search alpha, max atom move = 1 6.49358e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4778 | 0.4778 | 0.4778 | 0.0 | 80.13 Neigh | 0.035251 | 0.035251 | 0.035251 | 0.0 | 5.91 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 3.35 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.06238 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 57207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57207 -388.72734 -388.72734 441.90643 322.09276 115.24883 888.37769 -388.72734 0 57300 -388.73834 -388.73834 29.664108 -9.6936809 77.466197 21.219808 -388.73834 0 57400 -388.73871 -388.73871 -0.88468287 -0.88646963 -0.024663406 -1.7429156 -388.73871 0 57500 -388.73871 -388.73871 0.79357903 4.1084551 -0.56937467 -1.1583433 -388.73871 0 57600 -388.73872 -388.73872 0.0025785988 0.007715627 -0.0020774047 0.002097574 -388.73872 0 57619 -388.73872 -388.73872 0.0027298575 -0.044955414 0.039258698 0.013886288 -388.73872 0 Loop time of 0.343939 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727337795 -388.738715389 -388.738715389 Force two-norm initial, final = 1.18094 8.347e-05 Force max component initial, final = 1.0581 5.35887e-05 Final line search alpha, max atom move = 1 5.35887e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27871 | 0.27871 | 0.27871 | 0.0 | 81.04 Neigh | 0.018264 | 0.018264 | 0.018264 | 0.0 | 5.31 Comm | 0.011329 | 0.011329 | 0.011329 | 0.0 | 3.29 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.13 Other | | 0.03512 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 57619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57619 -388.64671 -388.64671 489.40501 429.64456 175.91072 862.65976 -388.64671 0 57700 -388.66087 -388.66087 10.08573 11.194221 9.2079601 9.8550089 -388.66087 0 57800 -388.66163 -388.66163 -5.9942189 0.25601264 -8.7149865 -9.523683 -388.66163 0 57900 -388.66165 -388.66165 -0.13440791 0.058620362 -0.060934349 -0.40090976 -388.66165 0 58000 -388.66165 -388.66165 -0.18134233 -0.0095278716 -1.0832831 0.54878398 -388.66165 0 58100 -388.66165 -388.66165 0.28031553 0.26076941 0.35280403 0.22737313 -388.66165 0 58200 -388.66165 -388.66165 0.11698723 0.10129861 0.15969348 0.089969588 -388.66165 0 58300 -388.66165 -388.66165 0.075972669 0.067913487 0.10122387 0.058780653 -388.66165 0 58400 -388.66165 -388.66165 0.003082424 0.0060779431 0.0047432693 -0.0015739402 -388.66165 0 58445 -388.66165 -388.66165 0.019706541 0.030342924 0.012501369 0.016275331 -388.66165 0 Loop time of 0.731162 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 = -388.646710933 -388.661650056 -388.661650056 Force two-norm initial, final = 1.20989 4.42129e-05 Force max component initial, final = 1.02829 3.62166e-05 Final line search alpha, max atom move = 1 3.62166e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57844 | 0.57844 | 0.57844 | 0.0 | 79.11 Neigh | 0.051904 | 0.051904 | 0.051904 | 0.0 | 7.10 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 3.41 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.13 Other | | 0.07474 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 121 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 : 58445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58445 -388.60041 -388.60041 417.97282 419.04888 224.8968 609.97279 -388.60041 0 58500 -388.61707 -388.61707 100.93806 82.941053 170.4283 49.444824 -388.61707 0 58600 -388.62207 -388.62207 -4.9700547 -4.4517751 -3.1356117 -7.3227772 -388.62207 0 58700 -388.62216 -388.62216 -2.5495948 -2.760234 -3.5272725 -1.3612781 -388.62216 0 58800 -388.62218 -388.62218 1.5657631 1.883047 1.2382349 1.5760073 -388.62218 0 58900 -388.62218 -388.62218 0.71912389 0.69911437 0.84212617 0.61613112 -388.62218 0 59000 -388.62218 -388.62218 0.57668894 0.6498902 0.76741509 0.31276152 -388.62218 0 59100 -388.62218 -388.62218 0.30080086 0.48011665 0.20412571 0.21816022 -388.62218 0 59200 -388.62218 -388.62218 0.015934132 -0.073899023 -0.79748464 0.91918606 -388.62218 0 59300 -388.62218 -388.62218 -0.0063202926 -0.0078854333 -0.0036559311 -0.0074195135 -388.62218 0 59400 -388.62218 -388.62218 3.9109095e-05 -0.00035701229 0.00047822089 -3.8813186e-06 -388.62218 0 59500 -388.62218 -388.62218 -1.4015974e-06 0.00011297464 -6.3984552e-05 -5.319488e-05 -388.62218 0 59600 -388.62218 -388.62218 1.3930627e-07 1.3758893e-07 1.6519253e-07 1.1513734e-07 -388.62218 0 59664 -388.62218 -388.62218 8.3950258e-09 8.2658804e-09 7.6578947e-09 9.2613023e-09 -388.62218 0 Loop time of 1.06692 on 1 procs for 1219 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600408782 -388.622183822 -388.622183822 Force two-norm initial, final = 0.95508 1.79203e-11 Force max component initial, final = 0.728014 1.10495e-11 Final line search alpha, max atom move = 1 1.10495e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84379 | 0.84379 | 0.84379 | 0.0 | 79.09 Neigh | 0.076254 | 0.076254 | 0.076254 | 0.0 | 7.15 Comm | 0.036241 | 0.036241 | 0.036241 | 0.0 | 3.40 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.13 Other | | 0.109 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 189 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 : 59664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59664 -388.60211 -388.60211 429.02248 433.2066 165.27363 688.58722 -388.60211 0 59700 -388.61453 -388.61453 -311.72515 -242.91164 -463.34994 -228.91387 -388.61453 0 59800 -388.61789 -388.61789 -108.84155 -35.019642 -153.02849 -138.47653 -388.61789 0 59900 -388.61824 -388.61824 -1.3558785 2.6307794 -7.164094 0.46567929 -388.61824 0 60000 -388.61825 -388.61825 6.0430223 5.4315308 -6.4085929 19.106129 -388.61825 0 60100 -388.61825 -388.61825 0.01677454 -0.029683082 0.17888166 -0.098874961 -388.61825 0 60200 -388.61825 -388.61825 -0.0052542645 -0.0018998908 -0.012466979 -0.001395924 -388.61825 0 60300 -388.61825 -388.61825 -0.013111704 -0.024635906 -0.011608747 -0.0030904592 -388.61825 0 60400 -388.61825 -388.61825 -0.0088091152 0.066436013 -0.00043645806 -0.0924269 -388.61825 0 60418 -388.61825 -388.61825 0.04233203 0.05152002 0.033528216 0.041947855 -388.61825 0 Loop time of 0.667748 on 1 procs for 754 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 = -388.602111227 -388.618253341 -388.618253341 Force two-norm initial, final = 1.01405 9.13713e-05 Force max component initial, final = 0.823782 6.17521e-05 Final line search alpha, max atom move = 1 6.17521e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52327 | 0.52327 | 0.52327 | 0.0 | 78.36 Neigh | 0.052854 | 0.052854 | 0.052854 | 0.0 | 7.92 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 3.45 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06763 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60418 -388.63507 -388.63507 449.52591 572.25027 79.790407 696.53705 -388.63507 0 60500 -388.64302 -388.64302 9.0371259 3.8892352 7.4059395 15.816203 -388.64302 0 60600 -388.6432 -388.6432 0.89055702 -2.2652133 4.29781 0.63907437 -388.6432 0 60700 -388.64321 -388.64321 0.17319737 1.9981719 -2.089107 0.61052722 -388.64321 0 60800 -388.64321 -388.64321 -0.011507583 -0.020431407 -0.033052614 0.018961273 -388.64321 0 60900 -388.64321 -388.64321 -0.0018467154 0.0011351839 -0.0013327193 -0.0053426107 -388.64321 0 61000 -388.64321 -388.64321 -0.0061156077 -0.0057541276 -0.0062321755 -0.0063605199 -388.64321 0 61100 -388.64321 -388.64321 -0.0012560512 -0.0011874922 -0.0019283958 -0.0006522655 -388.64321 0 61200 -388.64321 -388.64321 2.2009686e-07 1.8870391e-07 1.8566329e-07 2.8592338e-07 -388.64321 0 61300 -388.64321 -388.64321 -6.7848532e-09 -6.7747863e-09 -7.6547692e-09 -5.9250041e-09 -388.64321 0 61301 -388.64321 -388.64321 2.8895883e-09 1.3410363e-08 7.0141026e-09 -1.17557e-08 -388.64321 0 Loop time of 0.740367 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 = -388.635069751 -388.643212891 -388.643212891 Force two-norm initial, final = 1.09693 2.47916e-11 Force max component initial, final = 0.835072 1.60883e-11 Final line search alpha, max atom move = 1 1.60883e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60884 | 0.60884 | 0.60884 | 0.0 | 82.23 Neigh | 0.027639 | 0.027639 | 0.027639 | 0.0 | 3.73 Comm | 0.024296 | 0.024296 | 0.024296 | 0.0 | 3.28 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.13 Other | | 0.07845 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 61301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61301 -388.66469 -388.66469 198.00174 229.774 69.216263 295.01495 -388.66469 0 61400 -388.6662 -388.6662 -2.7396532 -3.7190739 -2.5377114 -1.9621744 -388.6662 0 61500 -388.66624 -388.66624 0.4178922 0.85432461 0.75348427 -0.35413229 -388.66624 0 61600 -388.66624 -388.66624 0.23931189 0.57174252 0.15696534 -0.010772185 -388.66624 0 61700 -388.66624 -388.66624 0.52490159 0.93441461 0.032687105 0.60760305 -388.66624 0 61800 -388.66624 -388.66624 0.027676533 0.025101231 0.033713042 0.024215324 -388.66624 0 61900 -388.66624 -388.66624 3.085454e-05 2.8680562e-05 4.851582e-05 1.5367238e-05 -388.66624 0 62000 -388.66624 -388.66624 6.9126627e-07 2.7814088e-05 -1.2083543e-05 -1.3656746e-05 -388.66624 0 62100 -388.66624 -388.66624 9.1805678e-09 3.016526e-09 4.9299453e-10 2.4032183e-08 -388.66624 0 62200 -388.66624 -388.66624 -8.0492584e-09 -1.1837017e-08 -1.1421044e-08 -8.8971424e-10 -388.66624 0 62300 -388.66624 -388.66624 -5.6189295e-10 6.1686145e-10 -1.7793707e-09 -5.2316961e-10 -388.66624 0 62314 -388.66624 -388.66624 -1.0903576e-09 -3.1610971e-09 1.0172389e-09 -1.1272145e-09 -388.66624 0 Loop time of 0.867553 on 1 procs for 1013 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664686867 -388.666240326 -388.666240326 Force two-norm initial, final = 0.463396 4.63677e-12 Force max component initial, final = 0.354095 3.79525e-12 Final line search alpha, max atom move = 1 3.79525e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70601 | 0.70601 | 0.70601 | 0.0 | 81.38 Neigh | 0.038485 | 0.038485 | 0.038485 | 0.0 | 4.44 Comm | 0.028888 | 0.028888 | 0.028888 | 0.0 | 3.33 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.13 Other | | 0.09283 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 62314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62314 -388.67897 -388.67897 116.81347 137.23406 41.31816 171.8882 -388.67897 0 62400 -388.67945 -388.67945 -10.18746 -9.6594272 -12.460831 -8.4421217 -388.67945 0 62500 -388.67946 -388.67946 0.60481562 0.3297218 1.3377542 0.14697089 -388.67946 0 62600 -388.67946 -388.67946 0.53909186 0.88304287 -0.012341835 0.74657453 -388.67946 0 62700 -388.67946 -388.67946 0.042204163 -0.038188396 0.34092112 -0.17612023 -388.67946 0 62800 -388.67946 -388.67946 0.17364311 0.17957755 0.22601439 0.11533739 -388.67946 0 62900 -388.67946 -388.67946 0.0062212514 -0.058197695 0.013947209 0.06291424 -388.67946 0 63000 -388.67946 -388.67946 -0.0091730141 -0.02476887 -0.068377298 0.065627126 -388.67946 0 63100 -388.67946 -388.67946 -0.00010871064 8.0280893e-05 0.00039908471 -0.00080549752 -388.67946 0 63123 -388.67946 -388.67946 -0.00054517119 -2.3962958e-06 0.00080773861 -0.0024408559 -388.67946 0 Loop time of 0.688235 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67897173 -388.679457101 -388.679457101 Force two-norm initial, final = 0.272635 3.73516e-06 Force max component initial, final = 0.206407 2.93124e-06 Final line search alpha, max atom move = 1 2.93124e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57139 | 0.57139 | 0.57139 | 0.0 | 83.02 Neigh | 0.017798 | 0.017798 | 0.017798 | 0.0 | 2.59 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.24 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.13 Other | | 0.07565 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 63123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63123 -388.6801 -388.6801 5.7781805 6.8162064 2.0546836 8.4636516 -388.6801 0 63200 -388.6801 -388.6801 0.16112323 0.5425463 0.065782788 -0.12495941 -388.6801 0 63300 -388.6801 -388.6801 0.070106031 0.004029175 0.2309789 -0.024689987 -388.6801 0 63400 -388.6801 -388.6801 0.089436569 0.16089794 0.23181642 -0.12440465 -388.6801 0 63500 -388.6801 -388.6801 0.014343062 0.015820785 0.015721174 0.011487228 -388.6801 0 63589 -388.6801 -388.6801 -4.5391103e-05 -4.0119738e-05 3.3472684e-05 -0.00012952626 -388.6801 0 Loop time of 0.380171 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.680099138 -388.680100284 -388.680100284 Force two-norm initial, final = 0.0134727 6.77254e-07 Force max component initial, final = 0.010166 1.55579e-07 Final line search alpha, max atom move = 1 1.55579e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32308 | 0.32308 | 0.32308 | 0.0 | 84.98 Neigh | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.46 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 3.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.14 Other | | 0.04257 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 63589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63589 -388.66766 -388.66766 -104.46413 -124.16101 -37.069523 -152.16185 -388.66766 0 63600 -388.66792 -388.66792 26.886892 44.995105 21.331198 14.334373 -388.66792 0 63700 -388.66805 -388.66805 -3.9587943 -3.9300864 -6.3441963 -1.6021002 -388.66805 0 63800 -388.66805 -388.66805 0.060919367 0.28530807 -0.96226835 0.85971839 -388.66805 0 63900 -388.66805 -388.66805 0.26346714 0.1191767 0.305239 0.36598574 -388.66805 0 64000 -388.66805 -388.66805 -0.014561796 -0.015197012 -0.014472406 -0.014015971 -388.66805 0 64100 -388.66805 -388.66805 -0.00010827193 -5.6702102e-05 -0.00029977657 3.1662881e-05 -388.66805 0 64200 -388.66805 -388.66805 -4.2947158e-05 -5.1902064e-05 -2.5980064e-05 -5.0959346e-05 -388.66805 0 64300 -388.66805 -388.66805 8.8521344e-08 -7.6084611e-07 -1.0319903e-06 2.0584004e-06 -388.66805 0 64400 -388.66805 -388.66805 1.8817675e-08 2.0652791e-08 1.6993671e-08 1.8806562e-08 -388.66805 0 64435 -388.66805 -388.66805 -5.4667559e-09 -8.4152061e-09 -4.2613668e-09 -3.7236948e-09 -388.66805 0 Loop time of 0.71579 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 = -388.667664314 -388.668051384 -388.668051384 Force two-norm initial, final = 0.243424 1.56112e-11 Force max component initial, final = 0.182769 1.01065e-11 Final line search alpha, max atom move = 1 1.01065e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58329 | 0.58329 | 0.58329 | 0.0 | 81.49 Neigh | 0.030673 | 0.030673 | 0.030673 | 0.0 | 4.29 Comm | 0.023686 | 0.023686 | 0.023686 | 0.0 | 3.31 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.13 Other | | 0.077 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 64435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64435 -388.64454 -388.64454 -175.15298 -208.14437 -62.637129 -254.67744 -388.64454 0 64500 -388.64572 -388.64572 6.7238229 7.9717006 5.7594988 6.4402693 -388.64572 0 64600 -388.6458 -388.6458 3.5406881 3.9350059 4.7872065 1.8998518 -388.6458 0 64700 -388.6458 -388.6458 0.13980996 0.020365609 0.015894814 0.38316945 -388.6458 0 64800 -388.6458 -388.6458 0.008374417 -0.042509944 0.10300522 -0.035372027 -388.6458 0 64900 -388.6458 -388.6458 0.00027959868 6.1482485e-05 -0.0023131559 0.0030904694 -388.6458 0 65000 -388.6458 -388.6458 -2.347881e-06 -0.0006958664 0.00076428886 -7.5466106e-05 -388.6458 0 65100 -388.6458 -388.6458 2.1388317e-07 7.4246648e-07 -4.0145065e-07 3.0063368e-07 -388.6458 0 65200 -388.6458 -388.6458 -2.4311382e-07 -5.4501001e-08 -4.5252631e-07 -2.2231413e-07 -388.6458 0 65300 -388.6458 -388.6458 -1.0305535e-08 -1.599848e-08 -1.3187298e-08 -1.7308266e-09 -388.6458 0 65312 -388.6458 -388.6458 -6.22736e-09 -1.2801502e-08 -4.7539692e-09 -1.1266085e-09 -388.6458 0 Loop time of 0.739851 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 = -388.644540323 -388.645799868 -388.645799868 Force two-norm initial, final = 0.407749 1.67846e-11 Force max component initial, final = 0.305833 1.53686e-11 Final line search alpha, max atom move = 1 1.53686e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61105 | 0.61105 | 0.61105 | 0.0 | 82.59 Neigh | 0.02321 | 0.02321 | 0.02321 | 0.0 | 3.14 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 3.26 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.15 Other | | 0.08018 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 65312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65312 -388.61645 -388.61645 -279.73415 -379.90153 -77.898538 -381.40239 -388.61645 0 65400 -388.61998 -388.61998 37.069562 32.543692 42.717297 35.947699 -388.61998 0 65500 -388.62018 -388.62018 -0.57765288 0.56365881 -2.1855131 -0.11110433 -388.62018 0 65600 -388.62018 -388.62018 0.36741678 0.42739587 0.19260146 0.48225302 -388.62018 0 65700 -388.62018 -388.62018 0.68958523 0.80414132 0.57834349 0.68627089 -388.62018 0 65800 -388.62018 -388.62018 0.13287961 0.2309981 0.020224527 0.1474162 -388.62018 0 65900 -388.62018 -388.62018 0.19473949 0.4762903 -0.12012678 0.22805494 -388.62018 0 66000 -388.62018 -388.62018 0.13639776 0.3342687 -0.058016494 0.13294106 -388.62018 0 66100 -388.62018 -388.62018 0.0092542348 -0.024560366 -0.049616111 0.10193918 -388.62018 0 66200 -388.62018 -388.62018 -7.5158516e-05 -0.00028476161 0.00052552805 -0.00046624198 -388.62018 0 66300 -388.62018 -388.62018 1.1888205e-05 1.9156069e-06 1.6898938e-05 1.6850069e-05 -388.62018 0 66400 -388.62018 -388.62018 4.9520029e-09 -5.5737247e-07 -2.6207923e-07 8.343077e-07 -388.62018 0 66500 -388.62018 -388.62018 -1.815663e-09 3.7423542e-09 -1.4768787e-08 5.579444e-09 -388.62018 0 66600 -388.62018 -388.62018 -7.6096916e-08 -8.6151853e-08 -1.6068487e-07 1.8545978e-08 -388.62018 0 66700 -388.62018 -388.62018 8.6907158e-09 1.9054148e-08 7.5400557e-09 -5.2205602e-10 -388.62018 0 66745 -388.62018 -388.62018 4.2111998e-09 8.051269e-09 2.8792173e-09 1.703113e-09 -388.62018 0 Loop time of 1.19101 on 1 procs for 1433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616445572 -388.620180852 -388.620180852 Force two-norm initial, final = 0.661054 1.23934e-11 Force max component initial, final = 0.457808 9.66005e-12 Final line search alpha, max atom move = 1 9.66005e-12 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98581 | 0.98581 | 0.98581 | 0.0 | 82.77 Neigh | 0.037229 | 0.037229 | 0.037229 | 0.0 | 3.13 Comm | 0.038916 | 0.038916 | 0.038916 | 0.0 | 3.27 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.14 Other | | 0.1272 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 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 : 66745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66745 -388.59894 -388.59894 -343.47652 -472.06498 -80.081087 -478.2835 -388.59894 0 66800 -388.60691 -388.60691 145.19544 -30.503414 290.46089 175.62883 -388.60691 0 66900 -388.61613 -388.61613 -6.9532935 -13.33464 -10.542809 3.0175684 -388.61613 0 67000 -388.61689 -388.61689 -7.3819302 -6.6602743 -6.6899693 -8.795547 -388.61689 0 67100 -388.61693 -388.61693 0.065828078 0.10323133 0.0088251316 0.085427769 -388.61693 0 67200 -388.61693 -388.61693 -0.77541748 -1.7376133 -1.0167353 0.42809624 -388.61693 0 67300 -388.61693 -388.61693 -1.1183653 -1.7516172 -0.7939361 -0.80954269 -388.61693 0 67400 -388.61693 -388.61693 0.028344486 0.16168447 0.10621031 -0.18286132 -388.61693 0 67500 -388.61693 -388.61693 0.021122636 0.027074182 0.022763963 0.013529764 -388.61693 0 67565 -388.61693 -388.61693 -0.00560847 -0.0036579671 -0.0063773139 -0.0067901289 -388.61693 0 Loop time of 0.730801 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598943297 -388.616934302 -388.616934302 Force two-norm initial, final = 0.822885 1.20262e-05 Force max component initial, final = 0.5736 8.14629e-06 Final line search alpha, max atom move = 1 8.14629e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56025 | 0.56025 | 0.56025 | 0.0 | 76.66 Neigh | 0.070722 | 0.070722 | 0.070722 | 0.0 | 9.68 Comm | 0.025981 | 0.025981 | 0.025981 | 0.0 | 3.56 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.12 Other | | 0.07276 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67565 -388.64343 -388.64343 -482.18266 -404.14448 -261.79772 -780.60578 -388.64343 0 67600 -388.65803 -388.65803 87.880589 -33.920092 27.471516 270.09034 -388.65803 0 67700 -388.66059 -388.66059 -5.6643469 -6.139803 -5.3707083 -5.4825294 -388.66059 0 67800 -388.66078 -388.66078 0.090893014 0.48306069 -0.52976472 0.31938307 -388.66078 0 67900 -388.66079 -388.66079 -0.77554264 -2.150582 -0.67157042 0.49552454 -388.66079 0 68000 -388.66079 -388.66079 -0.049479565 0.44901346 0.057243935 -0.65469609 -388.66079 0 68100 -388.66079 -388.66079 -0.040462385 -0.042730154 -0.0431778 -0.035479202 -388.66079 0 68200 -388.66079 -388.66079 1.2635122e-05 -0.00011999651 -0.00012688908 0.00028479096 -388.66079 0 68300 -388.66079 -388.66079 -3.239247e-05 -3.8657556e-05 -3.5123821e-05 -2.3396033e-05 -388.66079 0 68400 -388.66079 -388.66079 -7.0633269e-07 -6.9274582e-07 -7.3055508e-07 -6.9569718e-07 -388.66079 0 68500 -388.66079 -388.66079 -1.4802546e-08 -1.4009057e-08 -1.5816546e-08 -1.4582034e-08 -388.66079 0 68564 -388.66079 -388.66079 -8.2297454e-09 -7.2537216e-09 -5.9697208e-09 -1.1465794e-08 -388.66079 0 Loop time of 0.868588 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 = -388.643432926 -388.660787768 -388.660787768 Force two-norm initial, final = 1.12046 3.31175e-11 Force max component initial, final = 0.933297 1.37082e-11 Final line search alpha, max atom move = 1 1.37082e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69504 | 0.69504 | 0.69504 | 0.0 | 80.02 Neigh | 0.052144 | 0.052144 | 0.052144 | 0.0 | 6.00 Comm | 0.029401 | 0.029401 | 0.029401 | 0.0 | 3.38 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.13 Other | | 0.09069 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 68564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68564 -388.7183 -388.7183 -484.69515 -408.25993 -215.12306 -830.70246 -388.7183 0 68600 -388.73145 -388.73145 -9.0967668 3.03646 -5.0187118 -25.308049 -388.73145 0 68700 -388.7335 -388.7335 3.867873 2.6411601 17.908897 -8.9464378 -388.7335 0 68800 -388.73361 -388.73361 -4.5933156 -3.8374139 -5.1707145 -4.7718183 -388.73361 0 68900 -388.73362 -388.73362 -0.75993862 -0.029283421 -0.69773702 -1.5527954 -388.73362 0 69000 -388.73362 -388.73362 0.23615118 0.06572472 0.42775465 0.21497418 -388.73362 0 69100 -388.73362 -388.73362 0.0013721578 0.00079159688 0.0019223544 0.001402522 -388.73362 0 69200 -388.73362 -388.73362 0.00098917652 0.0032989256 -0.0019316635 0.0016002675 -388.73362 0 69300 -388.73362 -388.73362 4.1036495e-05 4.8191151e-05 4.2855295e-05 3.2063039e-05 -388.73362 0 69400 -388.73362 -388.73362 -2.0403537e-08 -5.6415189e-08 8.999225e-08 -9.4787673e-08 -388.73362 0 69464 -388.73362 -388.73362 -1.135724e-09 -7.6003862e-10 -1.3323305e-09 -1.3148029e-09 -388.73362 0 Loop time of 0.795623 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 = -388.718302836 -388.733618311 -388.733618311 Force two-norm initial, final = 1.1638 2.98676e-12 Force max component initial, final = 0.991771 1.58858e-12 Final line search alpha, max atom move = 1 1.58858e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62374 | 0.62374 | 0.62374 | 0.0 | 78.40 Neigh | 0.061789 | 0.061789 | 0.061789 | 0.0 | 7.77 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 3.50 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.12 Other | | 0.08108 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69464 -388.81859 -388.81859 -341.35713 -285.96038 -151.3732 -586.7378 -388.81859 0 69500 -388.82794 -388.82794 -8.7200818 42.75255 -19.407256 -49.505539 -388.82794 0 69600 -388.82883 -388.82883 -5.9843816 -7.014013 -4.3249174 -6.6142142 -388.82883 0 69700 -388.82891 -388.82891 -0.05774831 0.18748384 -2.8218944 2.4611656 -388.82891 0 69800 -388.82892 -388.82892 -0.53852017 -1.459084 0.0045582281 -0.16103476 -388.82892 0 69900 -388.82892 -388.82892 0.081567604 0.082874407 0.075429748 0.086398656 -388.82892 0 70000 -388.82892 -388.82892 0.00010689939 -0.0016092358 -0.0008430959 0.0027730298 -388.82892 0 70100 -388.82892 -388.82892 -0.00045323665 -0.00028484018 0.00060988987 -0.0016847596 -388.82892 0 70200 -388.82892 -388.82892 -4.9997848e-08 2.7718915e-06 1.8429765e-06 -4.7648616e-06 -388.82892 0 70300 -388.82892 -388.82892 8.5612035e-10 -5.2763125e-08 4.3327474e-08 1.2004012e-08 -388.82892 0 70400 -388.82892 -388.82892 1.9452725e-08 1.9604444e-08 2.2812758e-08 1.5940973e-08 -388.82892 0 70408 -388.82892 -388.82892 9.7167215e-09 1.7849965e-08 1.8870352e-08 -7.5701524e-09 -388.82892 0 Loop time of 0.792209 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.818590929 -388.828916642 -388.828916642 Force two-norm initial, final = 0.839537 3.24671e-11 Force max component initial, final = 0.699627 2.24817e-11 Final line search alpha, max atom move = 1 2.24817e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63896 | 0.63896 | 0.63896 | 0.0 | 80.66 Neigh | 0.043716 | 0.043716 | 0.043716 | 0.0 | 5.52 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 3.30 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.14 Other | | 0.0821 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 70408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70408 -388.92717 -388.92717 -347.08801 -199.12551 -91.947914 -750.19061 -388.92717 0 70500 -388.94003 -388.94003 41.839001 32.663393 13.853016 79.000593 -388.94003 0 70600 -388.94054 -388.94054 0.2274196 3.539487 0.77795015 -3.6351784 -388.94054 0 70700 -388.94059 -388.94059 7.9155076 9.9182238 5.9029663 7.9253329 -388.94059 0 70800 -388.94059 -388.94059 -0.33954012 -0.24760632 -0.28417532 -0.48683872 -388.94059 0 70900 -388.94059 -388.94059 -0.4116541 -0.40802685 -0.4077969 -0.41913856 -388.94059 0 71000 -388.94059 -388.94059 -0.18895058 -0.19902909 -0.14472989 -0.22309277 -388.94059 0 71100 -388.94059 -388.94059 -0.027218185 -0.040332105 0.024068104 -0.065390552 -388.94059 0 71200 -388.94059 -388.94059 -0.00049003584 0.001184476 -0.00029092197 -0.0023636616 -388.94059 0 71300 -388.94059 -388.94059 -0.00073902187 -0.0014442604 -0.00058703219 -0.00018577304 -388.94059 0 71400 -388.94059 -388.94059 -8.2833043e-06 -8.9854695e-06 6.1764918e-06 -2.2040935e-05 -388.94059 0 71500 -388.94059 -388.94059 2.533105e-06 3.0139204e-06 2.4643258e-06 2.1210687e-06 -388.94059 0 71519 -388.94059 -388.94059 -1.549159e-08 -2.122959e-07 -2.9622383e-09 1.6878337e-07 -388.94059 0 Loop time of 0.990591 on 1 procs for 1111 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927173567 -388.940590106 -388.940590106 Force two-norm initial, final = 0.97 3.80449e-10 Force max component initial, final = 0.893779 2.52617e-10 Final line search alpha, max atom move = 1 2.52617e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78284 | 0.78284 | 0.78284 | 0.0 | 79.03 Neigh | 0.06931 | 0.06931 | 0.06931 | 0.0 | 7.00 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 3.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.13 Other | | 0.1028 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 Neighbor list builds = 165 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 : 71519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71519 -389.05639 -389.05639 -418.36186 -273.14641 -134.37035 -847.56881 -389.05639 0 71600 -389.0689 -389.0689 -109.68949 -88.026467 -68.924066 -172.11792 -389.0689 0 71700 -389.06926 -389.06926 -12.069438 -19.792386 -2.928141 -13.487786 -389.06926 0 71800 -389.06928 -389.06928 -0.49372532 0.14302907 -1.0624445 -0.56176052 -389.06928 0 71900 -389.06928 -389.06928 -0.24002714 0.48505565 -0.57115504 -0.63398202 -389.06928 0 72000 -389.06928 -389.06928 0.056936993 0.1493014 -0.066623816 0.088133395 -389.06928 0 72100 -389.06928 -389.06928 0.011811138 0.0055573488 0.020229653 0.0096464129 -389.06928 0 72128 -389.06928 -389.06928 0.01409273 0.04735105 0.002657733 -0.0077305925 -389.06928 0 Loop time of 0.531204 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056392675 -389.069282001 -389.069282001 Force two-norm initial, final = 1.11592 6.01068e-05 Force max component initial, final = 1.00877 5.62985e-05 Final line search alpha, max atom move = 1 5.62985e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41462 | 0.41462 | 0.41462 | 0.0 | 78.05 Neigh | 0.04363 | 0.04363 | 0.04363 | 0.0 | 8.21 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 3.48 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.05371 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 72128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72128 -389.19819 -389.19819 -359.49253 -203.23431 -121.07538 -754.16792 -389.19819 0 72200 -389.20764 -389.20764 11.822357 40.290426 -12.466613 7.6432567 -389.20764 0 72300 -389.20781 -389.20781 4.4770141 1.6618797 3.1219698 8.6471926 -389.20781 0 72400 -389.20782 -389.20782 5.617752 4.2614678 9.957926 2.6338622 -389.20782 0 72500 -389.20782 -389.20782 -0.056970517 0.033502496 -0.018547245 -0.1858668 -389.20782 0 72600 -389.20782 -389.20782 -0.091294984 -0.10258978 -0.095227957 -0.076067211 -389.20782 0 72700 -389.20782 -389.20782 -0.0060503176 0.011247615 -0.023268486 -0.0061300819 -389.20782 0 72800 -389.20782 -389.20782 -0.0024258873 -0.021874056 0.0021567391 0.012439655 -389.20782 0 72900 -389.20782 -389.20782 -2.6922006e-05 -1.7905864e-05 -2.9036462e-05 -3.3823691e-05 -389.20782 0 72955 -389.20782 -389.20782 -0.00011005963 -0.00011236551 -0.00011524298 -0.00010257041 -389.20782 0 Loop time of 0.711775 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 = -389.198189915 -389.207820014 -389.207820014 Force two-norm initial, final = 0.98955 2.27491e-07 Force max component initial, final = 0.896766 1.36949e-07 Final line search alpha, max atom move = 1 1.36949e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57099 | 0.57099 | 0.57099 | 0.0 | 80.22 Neigh | 0.042623 | 0.042623 | 0.042623 | 0.0 | 5.99 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 3.35 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.13 Other | | 0.07324 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72955 -389.3354 -389.3354 -231.165 -33.49359 -44.220493 -615.78091 -389.3354 0 73000 -389.34178 -389.34178 36.982647 57.169565 6.8259392 46.952437 -389.34178 0 73100 -389.34224 -389.34224 11.06891 17.388351 2.1329296 13.685448 -389.34224 0 73200 -389.34225 -389.34225 -0.29279746 -0.27778595 -0.29806065 -0.30254577 -389.34225 0 73300 -389.34225 -389.34225 0.1521818 -0.023175154 0.21723312 0.26248743 -389.34225 0 73400 -389.34225 -389.34225 -0.13697946 -0.57919601 0.29985691 -0.13159929 -389.34225 0 73500 -389.34225 -389.34225 -0.0042266529 -0.0057042245 -0.0029259116 -0.0040498225 -389.34225 0 73600 -389.34225 -389.34225 -0.00079471091 -0.0010409036 -0.00057090461 -0.00077232451 -389.34225 0 73700 -389.34225 -389.34225 1.9313803e-05 2.0091375e-05 1.9104863e-05 1.874517e-05 -389.34225 0 73800 -389.34225 -389.34225 -2.6601422e-08 -4.5042196e-08 -2.540147e-08 -9.3605997e-09 -389.34225 0 73816 -389.34225 -389.34225 -5.3768848e-08 -4.260674e-08 -7.7736968e-08 -4.0962835e-08 -389.34225 0 Loop time of 0.738432 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335404076 -389.342250642 -389.342250642 Force two-norm initial, final = 0.783903 1.16147e-10 Force max component initial, final = 0.731736 9.23383e-11 Final line search alpha, max atom move = 1 9.23383e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59368 | 0.59368 | 0.59368 | 0.0 | 80.40 Neigh | 0.042518 | 0.042518 | 0.042518 | 0.0 | 5.76 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 3.36 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.13 Other | | 0.07628 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 73816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73816 -389.4563 -389.4563 -124.28289 86.89774 2.3253471 -462.07175 -389.4563 0 73900 -389.46073 -389.46073 -7.3283598 -5.0360848 -4.9085601 -12.040434 -389.46073 0 74000 -389.46077 -389.46077 -0.99539539 -0.59822012 -0.56659124 -1.8213748 -389.46077 0 74100 -389.46077 -389.46077 -0.076867726 -0.65740737 -0.060881507 0.4876857 -389.46077 0 74200 -389.46077 -389.46077 0.071474994 0.067239899 0.073947984 0.073237098 -389.46077 0 74300 -389.46077 -389.46077 -0.015133812 -0.024500506 -0.01413731 -0.0067636207 -389.46077 0 74400 -389.46077 -389.46077 0.0054737804 0.0031371836 0.0066657435 0.0066184141 -389.46077 0 74500 -389.46077 -389.46077 3.1737289e-07 5.183683e-06 1.9228191e-06 -6.1543834e-06 -389.46077 0 74561 -389.46077 -389.46077 1.8873659e-06 2.9438697e-06 8.1867722e-07 1.8995507e-06 -389.46077 0 Loop time of 0.614952 on 1 procs for 745 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 = -389.456303682 -389.460771316 -389.460771316 Force two-norm initial, final = 0.601753 4.63749e-09 Force max component initial, final = 0.54885 3.49466e-09 Final line search alpha, max atom move = 1 3.49466e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5072 | 0.5072 | 0.5072 | 0.0 | 82.48 Neigh | 0.022103 | 0.022103 | 0.022103 | 0.0 | 3.59 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.22 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.13 Other | | 0.0649 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 74561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74561 -389.55137 -389.55137 -99.032117 95.040923 21.906989 -414.04426 -389.55137 0 74600 -389.55388 -389.55388 -3.0163291 -3.2469375 -7.2757018 1.4736518 -389.55388 0 74700 -389.55397 -389.55397 6.3973572 3.0196069 14.88485 1.2876148 -389.55397 0 74800 -389.55398 -389.55398 -0.11536948 -0.35274095 -0.15675549 0.163388 -389.55398 0 74900 -389.55398 -389.55398 0.023339364 0.11950077 -0.0045115349 -0.044971142 -389.55398 0 75000 -389.55398 -389.55398 0.0068194024 -0.036694689 0.075142081 -0.017989185 -389.55398 0 75023 -389.55398 -389.55398 0.00021191588 -0.015661341 0.014703578 0.0015935104 -389.55398 0 Loop time of 0.40783 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551374497 -389.553975253 -389.553975253 Force two-norm initial, final = 0.532866 2.64977e-05 Force max component initial, final = 0.491677 1.85895e-05 Final line search alpha, max atom move = 1 1.85895e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32001 | 0.32001 | 0.32001 | 0.0 | 78.47 Neigh | 0.031824 | 0.031824 | 0.031824 | 0.0 | 7.80 Comm | 0.013955 | 0.013955 | 0.013955 | 0.0 | 3.42 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.12 Other | | 0.04144 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 75023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75023 -389.61405 -389.61405 -112.43543 0.97407085 32.285431 -370.56579 -389.61405 0 75100 -389.61551 -389.61551 1.3791963 0.066657077 -5.6476228 9.7185545 -389.61551 0 75200 -389.61553 -389.61553 -0.81332621 -0.52201345 -0.9024905 -1.0154747 -389.61553 0 75300 -389.61553 -389.61553 0.05958538 -0.3368203 0.64501171 -0.12943526 -389.61553 0 75400 -389.61553 -389.61553 -0.042090049 -0.0054994319 -0.054839398 -0.065931317 -389.61553 0 75500 -389.61553 -389.61553 0.079247133 0.042853124 0.093582721 0.10130555 -389.61553 0 75600 -389.61553 -389.61553 0.063824829 0.071137102 0.0083712827 0.1119661 -389.61553 0 75700 -389.61553 -389.61553 0.013014079 0.0081749664 0.022216638 0.0086506313 -389.61553 0 75800 -389.61553 -389.61553 -0.002433733 -0.0020658094 -0.0082638183 0.0030284285 -389.61553 0 75900 -389.61553 -389.61553 -1.2254463e-05 -2.6062062e-05 -1.0395068e-05 -3.0625797e-07 -389.61553 0 76000 -389.61553 -389.61553 8.631708e-09 -5.2518221e-06 -4.5505074e-07 5.732768e-06 -389.61553 0 76093 -389.61553 -389.61553 1.1095227e-07 1.0195097e-07 1.2529084e-07 1.05615e-07 -389.61553 0 Loop time of 0.888087 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614050317 -389.615527154 -389.615527154 Force two-norm initial, final = 0.455024 2.63159e-10 Force max component initial, final = 0.439989 1.48725e-10 Final line search alpha, max atom move = 1 1.48725e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73184 | 0.73184 | 0.73184 | 0.0 | 82.41 Neigh | 0.032032 | 0.032032 | 0.032032 | 0.0 | 3.61 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 3.27 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.13 Other | | 0.09381 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 76093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76093 -389.64702 -389.64702 -48.555502 -41.786105 45.270984 -149.15138 -389.64702 0 76100 -389.64715 -389.64715 -7.8951196 -8.791362 -8.9979517 -5.8960451 -389.64715 0 76200 -389.64723 -389.64723 4.5401984 4.1669774 2.9470571 6.5065606 -389.64723 0 76300 -389.64723 -389.64723 0.80865838 -0.038606567 1.1820974 1.2824843 -389.64723 0 76400 -389.64723 -389.64723 0.87445214 0.29791969 1.4093595 0.91607724 -389.64723 0 76500 -389.64723 -389.64723 -0.031990411 -0.057716054 0.031852859 -0.070108038 -389.64723 0 76566 -389.64723 -389.64723 -0.00083165047 -0.0032675311 0.0040214067 -0.0032488271 -389.64723 0 Loop time of 0.399295 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.647018226 -389.647234375 -389.647234375 Force two-norm initial, final = 0.195656 1.10663e-05 Force max component initial, final = 0.177066 4.77322e-06 Final line search alpha, max atom move = 1 4.77322e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32427 | 0.32427 | 0.32427 | 0.0 | 81.21 Neigh | 0.018518 | 0.018518 | 0.018518 | 0.0 | 4.64 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 3.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.04259 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 76566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76566 -389.6542 -389.6542 -6.901826 -55.428273 61.147953 -26.425158 -389.6542 0 76600 -389.65421 -389.65421 1.3510905 2.0442933 2.3613589 -0.3523807 -389.65421 0 76700 -389.65421 -389.65421 0.00060480598 -0.0034408364 0.00048679345 0.0047684609 -389.65421 0 76800 -389.65421 -389.65421 -0.0029130313 -0.0029758838 -0.0028708583 -0.0028923518 -389.65421 0 76900 -389.65421 -389.65421 -1.502308e-06 -1.1666094e-05 -1.4567219e-05 2.172639e-05 -389.65421 0 77000 -389.65421 -389.65421 -2.7046378e-06 -2.5168669e-06 -3.1714342e-06 -2.4256125e-06 -389.65421 0 77100 -389.65421 -389.65421 -2.6776859e-08 -1.4914379e-08 -2.1475872e-08 -4.3940325e-08 -389.65421 0 77164 -389.65421 -389.65421 -7.2279417e-09 -1.0510745e-08 -2.7261822e-09 -8.4468977e-09 -389.65421 0 Loop time of 0.484689 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 = -389.654199092 -389.654210532 -389.654210532 Force two-norm initial, final = 0.10303 1.99024e-11 Force max component initial, final = 0.0725874 1.24779e-11 Final line search alpha, max atom move = 1 1.24779e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41337 | 0.41337 | 0.41337 | 0.0 | 85.29 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.37 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 3.14 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.14 Other | | 0.05349 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 77164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77164 -389.64361 -389.64361 12.530223 4.149962 -8.3510972 41.791803 -389.64361 0 77200 -389.64362 -389.64362 1.2631878 2.9979192 0.15232978 0.6393145 -389.64362 0 77300 -389.64362 -389.64362 1.1515534 0.41461287 0.9412581 2.0987891 -389.64362 0 77400 -389.64362 -389.64362 0.66048462 0.1706641 0.9705349 0.84025484 -389.64362 0 77500 -389.64362 -389.64362 0.45037725 0.26541148 0.46196108 0.62375917 -389.64362 0 77600 -389.64362 -389.64362 0.043769737 0.035640425 0.061125063 0.034543724 -389.64362 0 77700 -389.64362 -389.64362 0.0031923758 0.0074887221 -0.0021250318 0.0042134372 -389.64362 0 77800 -389.64362 -389.64362 0.00011732247 5.666188e-05 0.00021998246 7.5323084e-05 -389.64362 0 77900 -389.64362 -389.64362 6.9855191e-07 1.3732455e-06 1.3827966e-06 -6.6038638e-07 -389.64362 0 78000 -389.64362 -389.64362 1.3430986e-08 4.2409089e-08 3.6995973e-08 -3.9112104e-08 -389.64362 0 78100 -389.64362 -389.64362 8.8978674e-10 -4.5080785e-10 -1.2871373e-09 4.4073053e-09 -389.64362 0 78113 -389.64362 -389.64362 -3.1907969e-09 -4.1050385e-09 -2.5206146e-09 -2.9467377e-09 -389.64362 0 Loop time of 0.799289 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 = -389.643605677 -389.64362049 -389.64362049 Force two-norm initial, final = 0.0517784 7.36542e-12 Force max component initial, final = 0.0496097 4.87307e-12 Final line search alpha, max atom move = 1 4.87307e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67884 | 0.67884 | 0.67884 | 0.0 | 84.93 Neigh | 0.0045326 | 0.0045326 | 0.0045326 | 0.0 | 0.57 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 3.19 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.13 Other | | 0.08918 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78113 -389.62834 -389.62834 22.545736 -72.935162 72.595311 67.977059 -389.62834 0 78200 -389.62839 -389.62839 1.8884146 3.3722911 1.8378769 0.45507592 -389.62839 0 78300 -389.62839 -389.62839 1.0679363 0.23296308 1.0663581 1.9044877 -389.62839 0 78400 -389.62839 -389.62839 0.81835509 0.035751532 1.168199 1.2511148 -389.62839 0 78500 -389.62839 -389.62839 -0.024998069 0.16236999 -0.45831548 0.22095129 -389.62839 0 78600 -389.62839 -389.62839 -0.034872108 -0.010516538 -0.03374412 -0.060355667 -389.62839 0 78700 -389.62839 -389.62839 6.8062209e-05 8.3383774e-05 6.1568268e-05 5.9234585e-05 -389.62839 0 78738 -389.62839 -389.62839 -9.5611145e-06 -9.3541373e-06 -9.4221178e-06 -9.9070884e-06 -389.62839 0 Loop time of 0.528975 on 1 procs for 625 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 = -389.628342527 -389.628393374 -389.628393374 Force two-norm initial, final = 0.147511 2.36777e-08 Force max component initial, final = 0.0865804 1.17601e-08 Final line search alpha, max atom move = 1 1.17601e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44726 | 0.44726 | 0.44726 | 0.0 | 84.55 Neigh | 0.0050716 | 0.0050716 | 0.0050716 | 0.0 | 0.96 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 3.21 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.0588 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 78738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78738 -389.60073 -389.60073 29.876066 -119.51012 67.211299 141.92702 -389.60073 0 78800 -389.6009 -389.6009 -0.26082061 -0.99148377 0.38468573 -0.1756638 -389.6009 0 78900 -389.6009 -389.6009 0.79905693 0.82919069 -0.13672184 1.7047019 -389.6009 0 79000 -389.6009 -389.6009 0.89502448 0.43052507 0.22468668 2.0298617 -389.6009 0 79100 -389.6009 -389.6009 0.093012569 -0.39678632 0.43308956 0.24273447 -389.6009 0 79200 -389.60091 -389.60091 0.062938252 0.13010706 0.12978538 -0.071077679 -389.60091 0 79300 -389.60091 -389.60091 0.020143566 0.022896994 0.020738933 0.016794771 -389.60091 0 79355 -389.60091 -389.60091 -0.023712987 -0.021431815 -0.019805831 -0.029901316 -389.60091 0 Loop time of 0.514709 on 1 procs for 617 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 = -389.600725378 -389.600905111 -389.600905111 Force two-norm initial, final = 0.236912 5.15673e-05 Force max component initial, final = 0.168485 3.54921e-05 Final line search alpha, max atom move = 1 3.54921e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42776 | 0.42776 | 0.42776 | 0.0 | 83.11 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 2.86 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 3.24 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.14 Other | | 0.05472 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 79355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79355 -389.56689 -389.56689 3.4740592 -201.51131 41.367714 170.56577 -389.56689 0 79400 -389.56712 -389.56712 2.4964228 4.0259452 7.276314 -3.8129908 -389.56712 0 79500 -389.56713 -389.56713 -0.31875721 -0.42919713 -0.19496282 -0.33211169 -389.56713 0 79600 -389.56713 -389.56713 -0.10461744 -0.16606995 -0.042027877 -0.10575449 -389.56713 0 79700 -389.56713 -389.56713 -0.062461043 -0.024889424 0.041308243 -0.20380195 -389.56713 0 79800 -389.56713 -389.56713 -0.019026713 0.009101468 -0.0086641825 -0.057517426 -389.56713 0 79900 -389.56713 -389.56713 -0.0062213718 -0.033580863 -0.0074859549 0.022402703 -389.56713 0 80000 -389.56713 -389.56713 0.00081372434 -0.0011324194 0.0012487382 0.0023248543 -389.56713 0 80100 -389.56713 -389.56713 2.3062863e-05 0.00011537821 -7.2789242e-05 2.659962e-05 -389.56713 0 80200 -389.56713 -389.56713 -4.5933102e-07 1.081297e-05 -5.8888655e-06 -6.3020978e-06 -389.56713 0 80240 -389.56713 -389.56713 -1.1567676e-06 -1.1928887e-06 -1.1396335e-06 -1.1377806e-06 -389.56713 0 Loop time of 0.750088 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 = -389.566885387 -389.567125287 -389.567125287 Force two-norm initial, final = 0.319404 2.47439e-09 Force max component initial, final = 0.239228 1.41654e-09 Final line search alpha, max atom move = 1 1.41654e-09 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6336 | 0.6336 | 0.6336 | 0.0 | 84.47 Neigh | 0.0099778 | 0.0099778 | 0.0099778 | 0.0 | 1.33 Comm | 0.023706 | 0.023706 | 0.023706 | 0.0 | 3.16 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.13 Other | | 0.08161 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 80240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80240 -389.53121 -389.53121 -30.440503 -240.2452 -4.6700453 153.59373 -389.53121 0 80300 -389.53142 -389.53142 1.1625712 6.9920414 -8.1874428 4.6831151 -389.53142 0 80400 -389.53142 -389.53142 -0.15725676 -0.099693565 -0.02967991 -0.34239681 -389.53142 0 80500 -389.53142 -389.53142 -0.11237439 -0.14733848 -0.032929014 -0.15685569 -389.53142 0 80600 -389.53142 -389.53142 -0.044954114 -0.043567962 -0.037063309 -0.054231073 -389.53142 0 80700 -389.53142 -389.53142 0.001220377 -0.00089771458 0.0021744818 0.0023843637 -389.53142 0 80800 -389.53142 -389.53142 -4.458622e-06 -9.6291916e-05 3.0220987e-05 5.2695063e-05 -389.53142 0 80900 -389.53142 -389.53142 -7.7970049e-06 -8.6417635e-05 -0.00014073579 0.00020376241 -389.53142 0 81000 -389.53142 -389.53142 -1.2877226e-05 -1.6148603e-05 -8.6492971e-06 -1.3833779e-05 -389.53142 0 81100 -389.53142 -389.53142 -6.5939119e-09 -1.6978592e-08 -2.6445515e-09 -1.5859196e-10 -389.53142 0 81128 -389.53142 -389.53142 -3.537103e-09 -3.5552789e-09 -4.4283939e-09 -2.6276361e-09 -389.53142 0 Loop time of 0.733117 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 = -389.531211461 -389.531423449 -389.531423449 Force two-norm initial, final = 0.339854 1.36558e-11 Force max component initial, final = 0.285214 5.25713e-12 Final line search alpha, max atom move = 1 5.25713e-12 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61624 | 0.61624 | 0.61624 | 0.0 | 84.06 Neigh | 0.013636 | 0.013636 | 0.013636 | 0.0 | 1.86 Comm | 0.022944 | 0.022944 | 0.022944 | 0.0 | 3.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.14 Other | | 0.07913 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 33 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 : 81128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81128 -389.49614 -389.49614 -44.673062 -163.21576 -55.543911 84.740481 -389.49614 0 81200 -389.49623 -389.49623 -2.4451827 -2.2910971 -0.87310522 -4.1713457 -389.49623 0 81300 -389.49623 -389.49623 -0.0581942 -0.063329402 -0.068909329 -0.042343867 -389.49623 0 81400 -389.49623 -389.49623 0.00060760447 0.011701025 -0.0074391568 -0.0024390546 -389.49623 0 81500 -389.49623 -389.49623 1.8181545e-06 -6.0214298e-05 2.8334205e-05 3.7334557e-05 -389.49623 0 81600 -389.49623 -389.49623 7.1309383e-08 4.0542471e-07 -2.706966e-07 7.9200037e-08 -389.49623 0 81636 -389.49623 -389.49623 8.9318942e-08 7.3243307e-08 9.0097385e-08 1.0461613e-07 -389.49623 0 Loop time of 0.444897 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496135924 -389.496227356 -389.496227356 Force two-norm initial, final = 0.229289 1.8779e-10 Force max component initial, final = 0.193762 1.24169e-10 Final line search alpha, max atom move = 1 1.24169e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.375 | 0.375 | 0.375 | 0.0 | 84.29 Neigh | 0.006197 | 0.006197 | 0.006197 | 0.0 | 1.39 Comm | 0.014064 | 0.014064 | 0.014064 | 0.0 | 3.16 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04894 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 81636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81636 -389.46619 -389.46619 33.871671 33.468377 -51.810191 119.95683 -389.46619 0 81700 -389.46633 -389.46633 -0.58493374 -0.70461859 -0.39590984 -0.6542728 -389.46633 0 81800 -389.46633 -389.46633 -1.0200569 -1.3357298 -0.83758466 -0.88685621 -389.46633 0 81900 -389.46633 -389.46633 -0.0082283022 0.0024185396 -0.019933848 -0.0071695984 -389.46633 0 82000 -389.46633 -389.46633 -0.19620725 -0.20859868 -0.25617483 -0.12384824 -389.46633 0 82100 -389.46633 -389.46633 0.00012148935 0.00038394866 5.0465763e-05 -6.9946379e-05 -389.46633 0 82200 -389.46633 -389.46633 -6.6284792e-06 -5.0107108e-06 -6.8547683e-06 -8.0199586e-06 -389.46633 0 82300 -389.46633 -389.46633 -3.5716788e-07 -3.5571101e-07 -2.2157313e-06 1.4999386e-06 -389.46633 0 82384 -389.46633 -389.46633 5.7079562e-08 1.2011935e-07 3.7688747e-08 1.343059e-08 -389.46633 0 Loop time of 0.602675 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466189382 -389.466329952 -389.466329952 Force two-norm initial, final = 0.163261 1.53471e-10 Force max component initial, final = 0.142402 1.42595e-10 Final line search alpha, max atom move = 1 1.42595e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5102 | 0.5102 | 0.5102 | 0.0 | 84.66 Neigh | 0.0081384 | 0.0081384 | 0.0081384 | 0.0 | 1.35 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.11 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.15 Other | | 0.06455 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 82384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82384 -389.44621 -389.44621 91.225828 172.05265 -39.847896 141.47273 -389.44621 0 82400 -389.44634 -389.44634 -35.251328 -5.5780588 -39.697239 -60.478685 -389.44634 0 82500 -389.44638 -389.44638 0.0097413756 0.039683232 -0.045648492 0.035189387 -389.44638 0 82600 -389.44639 -389.44639 -0.088967626 -0.048603127 -0.18497058 -0.033329174 -389.44639 0 82700 -389.44639 -389.44639 -0.002300585 -0.0021305577 -0.0020150377 -0.0027561596 -389.44639 0 82800 -389.44639 -389.44639 -1.4186268e-05 0.00023514102 0.00016606832 -0.00044376815 -389.44639 0 82900 -389.44639 -389.44639 -1.8431788e-09 -5.5575646e-09 2.6564262e-08 -2.6536234e-08 -389.44639 0 82901 -389.44639 -389.44639 1.417683e-07 1.8460283e-07 -2.3904846e-07 4.7975053e-07 -389.44639 0 Loop time of 0.434635 on 1 procs for 517 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 = -389.446208318 -389.446385065 -389.446385065 Force two-norm initial, final = 0.270423 6.92652e-10 Force max component initial, final = 0.204258 5.69559e-10 Final line search alpha, max atom move = 1 5.69559e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35468 | 0.35468 | 0.35468 | 0.0 | 81.60 Neigh | 0.019244 | 0.019244 | 0.019244 | 0.0 | 4.43 Comm | 0.014256 | 0.014256 | 0.014256 | 0.0 | 3.28 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.13 Other | | 0.04578 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 82901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82901 -389.43211 -389.43211 21.969017 -6.8146265 -32.276207 104.99788 -389.43211 0 83000 -389.43217 -389.43217 -2.0759728 -1.8950748 -3.3715189 -0.96132463 -389.43217 0 83100 -389.43217 -389.43217 -1.0302694 -0.77266571 -1.9011707 -0.41697183 -389.43217 0 83200 -389.43217 -389.43217 -0.55403005 -0.88079305 -0.67112317 -0.11017392 -389.43217 0 83300 -389.43217 -389.43217 0.01086448 0.03771333 -0.092842103 0.087722213 -389.43217 0 83400 -389.43217 -389.43217 -0.001731497 0.054866234 0.0016659381 -0.061726663 -389.43217 0 83500 -389.43217 -389.43217 -0.0034555604 -0.006361712 0.0017658732 -0.0057708425 -389.43217 0 83600 -389.43217 -389.43217 -0.0034549274 -0.0044392461 -0.0060671951 0.00014165908 -389.43217 0 83700 -389.43217 -389.43217 -2.8903436e-06 -3.7895809e-06 -2.8848711e-06 -1.9965788e-06 -389.43217 0 83800 -389.43217 -389.43217 9.4511615e-08 1.3388204e-07 1.1849513e-09 1.4846785e-07 -389.43217 0 83900 -389.43217 -389.43217 1.2024586e-09 -5.7068385e-11 1.3408192e-09 2.323625e-09 -389.43217 0 83941 -389.43217 -389.43217 -4.4299893e-09 -2.0176308e-09 -6.744793e-09 -4.5275441e-09 -389.43217 0 Loop time of 0.880807 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432106449 -389.43216897 -389.43216897 Force two-norm initial, final = 0.131411 1.05215e-11 Force max component initial, final = 0.124668 8.00927e-12 Final line search alpha, max atom move = 1 8.00927e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74391 | 0.74391 | 0.74391 | 0.0 | 84.46 Neigh | 0.01123 | 0.01123 | 0.01123 | 0.0 | 1.27 Comm | 0.027846 | 0.027846 | 0.027846 | 0.0 | 3.16 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.13 Other | | 0.0964 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 83941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83941 -389.41813 -389.41813 40.678143 0.92942223 1.462891 119.64211 -389.41813 0 84000 -389.4182 -389.4182 -4.5944918 -9.4027139 7.4694325 -11.850194 -389.4182 0 84100 -389.4182 -389.4182 -1.9533099 -2.4620862 -2.7576645 -0.64017901 -389.4182 0 84200 -389.4182 -389.4182 -0.79594026 -0.24284693 -1.1233366 -1.0216372 -389.4182 0 84300 -389.41821 -389.41821 0.06022981 -0.88629991 0.3480062 0.71898313 -389.41821 0 84400 -389.41821 -389.41821 0.0012169898 -0.0028605212 0.0032435876 0.0032679032 -389.41821 0 84500 -389.41821 -389.41821 0.0025351468 0.0018164267 0.0030542891 0.0027347247 -389.41821 0 84600 -389.41821 -389.41821 6.8942057e-05 -0.00064714376 0.00038259514 0.00047137479 -389.41821 0 84700 -389.41821 -389.41821 2.1317088e-07 -6.4443352e-06 -1.0042398e-06 8.0880876e-06 -389.41821 0 84771 -389.41821 -389.41821 4.4888152e-07 8.8288586e-07 5.386207e-07 -7.4861992e-08 -389.41821 0 Loop time of 0.705744 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418127704 -389.418205355 -389.418205355 Force two-norm initial, final = 0.14295 1.30368e-09 Force max component initial, final = 0.14206 1.0484e-09 Final line search alpha, max atom move = 1 1.0484e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59328 | 0.59328 | 0.59328 | 0.0 | 84.06 Neigh | 0.012326 | 0.012326 | 0.012326 | 0.0 | 1.75 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 3.16 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.14 Other | | 0.07671 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84771 -389.40953 -389.40953 -28.052602 -178.05796 11.303964 82.596195 -389.40953 0 84800 -389.40959 -389.40959 -1.892977 -3.3362527 -7.2099856 4.8673073 -389.40959 0 84900 -389.4096 -389.4096 -0.05850099 -0.045172045 -0.060241473 -0.070089454 -389.4096 0 85000 -389.4096 -389.4096 -0.10454684 -0.16916931 -0.1046828 -0.039788413 -389.4096 0 85100 -389.4096 -389.4096 -0.010179972 -0.010147465 -0.026975578 0.0065831267 -389.4096 0 85200 -389.4096 -389.4096 -8.330918e-07 -4.7356716e-05 -9.4750735e-06 5.4332514e-05 -389.4096 0 85225 -389.4096 -389.4096 3.8578155e-05 7.8430259e-05 -7.5884389e-05 0.0001131886 -389.4096 0 Loop time of 0.355183 on 1 procs for 454 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 = -389.409534509 -389.409598565 -389.409598565 Force two-norm initial, final = 0.233885 1.96562e-07 Force max component initial, final = 0.211435 1.34383e-07 Final line search alpha, max atom move = 1 1.34383e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30078 | 0.30078 | 0.30078 | 0.0 | 84.68 Neigh | 0.0056784 | 0.0056784 | 0.0056784 | 0.0 | 1.60 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 3.12 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.13 Other | | 0.0371 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 85225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85225 -389.41107 -389.41107 11.554285 -80.539874 23.191145 92.011582 -389.41107 0 85300 -389.41113 -389.41113 -0.4014804 0.20549642 2.2397632 -3.6497008 -389.41113 0 85400 -389.41113 -389.41113 0.33218692 0.25900852 0.47272134 0.26483088 -389.41113 0 85500 -389.41113 -389.41113 0.00041902543 0.0018359682 -0.0005184223 -6.0469608e-05 -389.41113 0 85600 -389.41113 -389.41113 4.2773741e-05 -0.00022976072 0.00042392683 -6.5844883e-05 -389.41113 0 85700 -389.41113 -389.41113 -7.2829244e-07 3.2217304e-07 -2.274089e-06 -2.3296139e-07 -389.41113 0 85777 -389.41113 -389.41113 -1.9983691e-09 8.3395716e-10 -3.1838617e-09 -3.6452029e-09 -389.41113 0 Loop time of 0.471443 on 1 procs for 552 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 = -389.411074068 -389.411130985 -389.411130985 Force two-norm initial, final = 0.148811 8.8737e-12 Force max component initial, final = 0.109256 4.32795e-12 Final line search alpha, max atom move = 1 4.32795e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39676 | 0.39676 | 0.39676 | 0.0 | 84.16 Neigh | 0.0085847 | 0.0085847 | 0.0085847 | 0.0 | 1.82 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 3.15 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.05051 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 85777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85777 -389.41893 -389.41893 101.312 118.74725 33.616561 151.57218 -389.41893 0 85800 -389.41901 -389.41901 0.52079769 -2.2721427 1.144645 2.6898908 -389.41901 0 85900 -389.41905 -389.41905 -2.0187042 -4.2638121 0.017713659 -1.8100142 -389.41905 0 86000 -389.41905 -389.41905 -0.025531062 -0.027118785 -0.026022836 -0.023451563 -389.41905 0 86100 -389.41905 -389.41905 -0.00057220558 -0.0011770334 -0.00011578146 -0.00042380188 -389.41905 0 86200 -389.41905 -389.41905 4.6934686e-06 6.5178809e-06 2.1921531e-06 5.3703719e-06 -389.41905 0 86300 -389.41905 -389.41905 8.2977288e-08 -8.6910575e-08 2.6337828e-07 7.2464161e-08 -389.41905 0 86400 -389.41905 -389.41905 2.2315288e-09 2.9381169e-09 3.5202423e-09 2.3622725e-10 -389.41905 0 86418 -389.41905 -389.41905 -1.6492545e-09 -1.3186535e-09 -2.2470189e-09 -1.3820909e-09 -389.41905 0 Loop time of 0.566717 on 1 procs for 641 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 = -389.418925573 -389.419048714 -389.419048714 Force two-norm initial, final = 0.232808 4.44701e-12 Force max component initial, final = 0.179984 2.66878e-12 Final line search alpha, max atom move = 1 2.66878e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47543 | 0.47543 | 0.47543 | 0.0 | 83.89 Neigh | 0.011189 | 0.011189 | 0.011189 | 0.0 | 1.97 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 3.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.0613 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 86418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86418 -389.42953 -389.42953 159.40773 220.98177 32.255061 224.98637 -389.42953 0 86500 -389.42986 -389.42986 2.6627224 2.5006964 2.700071 2.7873999 -389.42986 0 86600 -389.42987 -389.42987 0.74379505 -0.17503062 1.4195355 0.98688026 -389.42987 0 86700 -389.42987 -389.42987 0.30852207 0.16412118 0.36234877 0.39909627 -389.42987 0 86800 -389.42987 -389.42987 -0.0065991338 -0.0033758412 0.0073103713 -0.023731931 -389.42987 0 86900 -389.42987 -389.42987 0.00060594751 -0.0013048937 0.0052430563 -0.00212032 -389.42987 0 87000 -389.42987 -389.42987 -1.9367586e-05 0.00086940092 -0.0002775474 -0.00064995628 -389.42987 0 87100 -389.42987 -389.42987 -2.0329318e-05 -1.960345e-05 8.2574639e-05 -0.00012395914 -389.42987 0 87200 -389.42987 -389.42987 -4.6729329e-08 -4.546287e-08 -5.0074875e-08 -4.4650243e-08 -389.42987 0 87268 -389.42987 -389.42987 6.6311901e-08 1.2472453e-07 1.3406333e-07 -5.9852156e-08 -389.42987 0 Loop time of 0.722233 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 = -389.42953304 -389.429871687 -389.429871687 Force two-norm initial, final = 0.37758 2.30359e-10 Force max component initial, final = 0.267197 1.59277e-10 Final line search alpha, max atom move = 1 1.59277e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60173 | 0.60173 | 0.60173 | 0.0 | 83.32 Neigh | 0.02032 | 0.02032 | 0.02032 | 0.0 | 2.81 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 3.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.13 Other | | 0.0761 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 87268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87268 -389.44187 -389.44187 160.57897 180.02417 20.249899 281.46284 -389.44187 0 87300 -389.44236 -389.44236 31.455093 64.86246 22.867647 6.6351729 -389.44236 0 87400 -389.44245 -389.44245 0.23394772 0.48709356 -1.3885066 1.6032562 -389.44245 0 87500 -389.44245 -389.44245 -0.032458938 -0.031839849 -0.042573433 -0.022963531 -389.44245 0 87600 -389.44245 -389.44245 0.33390709 0.25833802 0.27933322 0.46405004 -389.44245 0 87700 -389.44245 -389.44245 -0.014381873 -0.01886127 -0.019568068 -0.0047162805 -389.44245 0 87800 -389.44245 -389.44245 1.5534302e-05 0.00087716693 5.9256999e-05 -0.00088982102 -389.44245 0 87900 -389.44245 -389.44245 0.0019011664 0.0061940886 0.0020760623 -0.0025666516 -389.44245 0 88000 -389.44245 -389.44245 0.00010045081 -0.0014882719 0.0022106001 -0.00042097579 -389.44245 0 88100 -389.44245 -389.44245 -1.5993984e-07 1.9172683e-07 -7.8571355e-07 1.1416721e-07 -389.44245 0 88200 -389.44245 -389.44245 -1.0052154e-08 1.8840452e-09 3.5643349e-08 -6.7683855e-08 -389.44245 0 88300 -389.44245 -389.44245 -6.4568562e-09 7.7336835e-09 9.782821e-09 -3.6887073e-08 -389.44245 0 88393 -389.44245 -389.44245 1.0377972e-09 7.4203203e-10 3.9216871e-09 -1.5503276e-09 -389.44245 0 Loop time of 0.980585 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441870235 -389.442450523 -389.442450523 Force two-norm initial, final = 0.39914 7.17534e-12 Force max component initial, final = 0.334347 4.66067e-12 Final line search alpha, max atom move = 1 4.66067e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81219 | 0.81219 | 0.81219 | 0.0 | 82.83 Neigh | 0.03215 | 0.03215 | 0.03215 | 0.0 | 3.28 Comm | 0.03135 | 0.03135 | 0.03135 | 0.0 | 3.20 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.13 Other | | 0.1034 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 88393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88393 -389.4541 -389.4541 160.68145 114.96814 20.090655 346.98557 -389.4541 0 88400 -389.45449 -389.45449 30.416776 23.174151 9.919915 58.15626 -389.45449 0 88500 -389.45503 -389.45503 -4.0100257 -2.8727425 -5.1663385 -3.990996 -389.45503 0 88600 -389.45504 -389.45504 -0.050183462 1.2749158 -2.8201154 1.3946492 -389.45504 0 88700 -389.45504 -389.45504 0.033379916 0.077202866 0.083663074 -0.060726193 -389.45504 0 88800 -389.45504 -389.45504 -0.002355964 -0.0060383049 -0.00049514 -0.00053444699 -389.45504 0 88900 -389.45504 -389.45504 0.026191717 0.069661874 0.016956979 -0.0080437024 -389.45504 0 89000 -389.45504 -389.45504 0.0001564299 0.00015803553 0.00015723022 0.00015402395 -389.45504 0 89100 -389.45504 -389.45504 1.2312817e-08 1.6986421e-08 -1.7316649e-08 3.726868e-08 -389.45504 0 89200 -389.45504 -389.45504 -4.2803434e-09 4.8328936e-09 -2.8284471e-09 -1.4845477e-08 -389.45504 0 89265 -389.45504 -389.45504 4.20409e-09 7.2057852e-09 -1.7985325e-09 7.2050175e-09 -389.45504 0 Loop time of 0.737636 on 1 procs for 872 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 = -389.454100343 -389.455044561 -389.455044561 Force two-norm initial, final = 0.436871 1.63332e-11 Force max component initial, final = 0.412295 8.56507e-12 Final line search alpha, max atom move = 1 8.56507e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61352 | 0.61352 | 0.61352 | 0.0 | 83.17 Neigh | 0.020814 | 0.020814 | 0.020814 | 0.0 | 2.82 Comm | 0.023554 | 0.023554 | 0.023554 | 0.0 | 3.19 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.14 Other | | 0.07856 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 89265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89265 -389.46396 -389.46396 80.089992 28.876903 22.553516 188.83956 -389.46396 0 89300 -389.46419 -389.46419 3.8537527 8.2987952 -2.5024715 5.7649344 -389.46419 0 89400 -389.46426 -389.46426 -10.669647 -10.839814 -10.111839 -11.057287 -389.46426 0 89500 -389.46427 -389.46427 0.22968697 -0.27303969 0.38122232 0.58087826 -389.46427 0 89600 -389.46427 -389.46427 0.091311754 0.100442 0.091900636 0.081592622 -389.46427 0 89700 -389.46427 -389.46427 -0.04695804 -0.034990462 -0.04729634 -0.058587318 -389.46427 0 89800 -389.46427 -389.46427 -0.0085822106 -0.0095166791 -0.010042628 -0.0061873244 -389.46427 0 89900 -389.46427 -389.46427 5.4344129e-06 6.6860155e-06 3.357687e-05 -2.3959647e-05 -389.46427 0 90000 -389.46427 -389.46427 -1.7474221e-06 5.0552092e-06 -2.9528248e-06 -7.3446506e-06 -389.46427 0 90100 -389.46427 -389.46427 -5.4635771e-08 -1.3084059e-08 -3.185278e-08 -1.1897047e-07 -389.46427 0 90129 -389.46427 -389.46427 1.2578244e-09 -1.0344696e-08 -2.0956575e-09 1.6213826e-08 -389.46427 0 Loop time of 0.760994 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463959199 -389.464267496 -389.464267496 Force two-norm initial, final = 0.229659 2.73665e-11 Force max component initial, final = 0.22446 1.92696e-11 Final line search alpha, max atom move = 1 1.92696e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62487 | 0.62487 | 0.62487 | 0.0 | 82.11 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 3.74 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 3.23 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.13 Other | | 0.08191 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 90129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90129 -389.46379 -389.46379 -47.666161 -48.341734 19.36907 -114.02582 -389.46379 0 90200 -389.46387 -389.46387 1.1003391 1.7205412 0.8379814 0.74249481 -389.46387 0 90300 -389.46388 -389.46388 0.65204826 1.2949868 0.077020657 0.58413732 -389.46388 0 90400 -389.46388 -389.46388 0.7698334 1.2331735 0.56623355 0.51009317 -389.46388 0 90500 -389.46388 -389.46388 -2.6333418 -1.7052123 -2.4211142 -3.773699 -389.46388 0 90600 -389.46388 -389.46388 -0.38092369 -0.40026246 -0.84045562 0.097946996 -389.46388 0 90700 -389.46388 -389.46388 -0.26021954 -0.2604054 -0.059808468 -0.46044474 -389.46388 0 90800 -389.46388 -389.46388 -0.14333617 -0.057936381 -0.25718208 -0.11489006 -389.46388 0 90900 -389.46388 -389.46388 -0.003299351 -0.0057016325 0.00067675041 -0.0048731709 -389.46388 0 91000 -389.46388 -389.46388 -0.00025765592 -0.00033673162 -0.00010624224 -0.00032999389 -389.46388 0 91100 -389.46388 -389.46388 -2.0557914e-06 2.6864508e-06 -2.381007e-06 -6.4728179e-06 -389.46388 0 91176 -389.46388 -389.46388 1.285985e-07 1.7776325e-07 1.3842033e-07 6.9611911e-08 -389.46388 0 Loop time of 0.860889 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463787996 -389.463877424 -389.463877424 Force two-norm initial, final = 0.149676 5.60587e-10 Force max component initial, final = 0.135563 2.11322e-10 Final line search alpha, max atom move = 1 2.11322e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73284 | 0.73284 | 0.73284 | 0.0 | 85.13 Neigh | 0.0055926 | 0.0055926 | 0.0055926 | 0.0 | 0.65 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 3.12 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.13 Other | | 0.09428 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 91176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91176 -389.44795 -389.44795 -173.89989 -132.75232 -4.7811094 -384.16624 -389.44795 0 91200 -389.44871 -389.44871 4.5633514 2.1510737 3.7524875 7.7864931 -389.44871 0 91300 -389.44909 -389.44909 -1.2296602 -3.1202297 -1.9151656 1.3464147 -389.44909 0 91400 -389.4491 -389.4491 -0.52369719 -0.21691302 -0.67611586 -0.67806268 -389.4491 0 91500 -389.4491 -389.4491 -0.45110895 -0.26905493 -0.37743406 -0.70683785 -389.4491 0 91600 -389.4491 -389.4491 0.1453056 0.14347152 0.221619 0.07082629 -389.4491 0 91700 -389.4491 -389.4491 -0.01173117 -0.019645403 -0.022962604 0.0074144979 -389.4491 0 91800 -389.4491 -389.4491 -0.0033714348 -0.0029277018 -0.0010781993 -0.0061084034 -389.4491 0 91900 -389.4491 -389.4491 -1.5846569e-05 -0.0015258656 -0.0022255533 0.0037038792 -389.4491 0 92000 -389.4491 -389.4491 1.0951781e-08 3.287015e-07 -6.0775477e-07 3.119086e-07 -389.4491 0 92100 -389.4491 -389.4491 4.8444703e-08 -8.7807573e-09 1.0777439e-07 4.6340474e-08 -389.4491 0 92134 -389.4491 -389.4491 -4.9610965e-09 -5.080961e-09 -4.2819789e-09 -5.5203497e-09 -389.4491 0 Loop time of 0.826547 on 1 procs for 958 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 = -389.447946462 -389.449097254 -389.449097254 Force two-norm initial, final = 0.48518 1.15964e-11 Force max component initial, final = 0.456687 6.5639e-12 Final line search alpha, max atom move = 1 6.5639e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67449 | 0.67449 | 0.67449 | 0.0 | 81.60 Neigh | 0.03887 | 0.03887 | 0.03887 | 0.0 | 4.70 Comm | 0.026898 | 0.026898 | 0.026898 | 0.0 | 3.25 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.13 Other | | 0.08501 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92134 -389.41427 -389.41427 -115.64864 -132.25088 -2.6149928 -212.08005 -389.41427 0 92200 -389.41454 -389.41454 -1.1879442 -1.1397077 -1.4582746 -0.9658504 -389.41454 0 92300 -389.41456 -389.41456 -0.024492641 -0.10926751 0.079255936 -0.043466348 -389.41456 0 92400 -389.41456 -389.41456 0.19344914 0.22204842 0.17270249 0.18559651 -389.41456 0 92500 -389.41456 -389.41456 0.00014079872 0.00013198823 0.00017220164 0.00011820629 -389.41456 0 92505 -389.41456 -389.41456 -1.5068491e-05 -9.3945754e-05 8.9708249e-05 -4.0967969e-05 -389.41456 0 Loop time of 0.318705 on 1 procs for 371 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 = -389.414269097 -389.414555738 -389.414555738 Force two-norm initial, final = 0.299306 1.84535e-06 Force max component initial, final = 0.252022 4.24554e-07 Final line search alpha, max atom move = 1 4.24554e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25694 | 0.25694 | 0.25694 | 0.0 | 80.62 Neigh | 0.018513 | 0.018513 | 0.018513 | 0.0 | 5.81 Comm | 0.010522 | 0.010522 | 0.010522 | 0.0 | 3.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.13 Other | | 0.03224 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 92505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92505 -389.35223 -389.35223 14.964744 -77.758754 -8.3267702 130.97976 -389.35223 0 92600 -389.35322 -389.35322 0.52139108 3.8267716 -1.0547557 -1.2078427 -389.35322 0 92700 -389.35322 -389.35322 0.69207083 1.8531966 -0.65456653 0.87758245 -389.35322 0 92800 -389.35322 -389.35322 1.0103212 1.6462191 1.725218 -0.34047339 -389.35322 0 92900 -389.35322 -389.35322 -0.21206316 0.31598883 0.095729552 -1.0479079 -389.35322 0 93000 -389.35322 -389.35322 0.46974709 0.51938375 0.33852213 0.5513354 -389.35322 0 93100 -389.35322 -389.35322 -0.047356534 -0.074419832 -0.05503396 -0.01261581 -389.35322 0 93200 -389.35322 -389.35322 -0.0013021386 -0.0011295498 -0.0015144224 -0.0012624435 -389.35322 0 93300 -389.35322 -389.35322 -1.5689844e-06 1.4523083e-05 2.852732e-05 -4.7757356e-05 -389.35322 0 93400 -389.35322 -389.35322 5.4743957e-09 -5.6987074e-09 1.3509343e-08 8.6125514e-09 -389.35322 0 93471 -389.35322 -389.35322 1.3933339e-08 4.9424834e-09 7.4559769e-09 2.9401558e-08 -389.35322 0 Loop time of 0.819444 on 1 procs for 966 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352227321 -389.353221888 -389.353221888 Force two-norm initial, final = 0.217457 3.67562e-11 Force max component initial, final = 0.15562 3.49283e-11 Final line search alpha, max atom move = 1 3.49283e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69472 | 0.69472 | 0.69472 | 0.0 | 84.78 Neigh | 0.0093129 | 0.0093129 | 0.0093129 | 0.0 | 1.14 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 3.12 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.13 Other | | 0.08859 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 93471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93471 -389.26293 -389.26293 150.50267 6.7019382 6.9640505 437.84203 -389.26293 0 93500 -389.26622 -389.26622 5.8534644 2.8315787 14.197703 0.53111116 -389.26622 0 93600 -389.2665 -389.2665 1.4267257 0.72816656 2.4593267 1.0926837 -389.2665 0 93700 -389.2665 -389.2665 0.51072586 0.66505069 0.35511395 0.51201296 -389.2665 0 93800 -389.26651 -389.26651 1.2162563 1.1495581 0.46116464 2.0380462 -389.26651 0 93900 -389.26651 -389.26651 0.083535938 0.10341877 0.089226949 0.057962099 -389.26651 0 94000 -389.26651 -389.26651 0.0041012626 0.036939144 -0.002013453 -0.022621903 -389.26651 0 94100 -389.26651 -389.26651 0.031644341 0.019660137 0.031217266 0.04405562 -389.26651 0 94158 -389.26651 -389.26651 0.010091107 0.013734206 0.01019628 0.0063428366 -389.26651 0 Loop time of 0.590825 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262933924 -389.266506373 -389.266506373 Force two-norm initial, final = 0.561878 2.21501e-05 Force max component initial, final = 0.520236 1.63271e-05 Final line search alpha, max atom move = 1 1.63271e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 82.12 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 4.15 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.21 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.14 Other | | 0.06117 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 94158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94158 -389.15694 -389.15694 280.65267 120.59586 53.993676 667.36847 -389.15694 0 94200 -389.16313 -389.16313 19.335851 24.281339 15.136278 18.589937 -389.16313 0 94300 -389.16333 -389.16333 5.2361038 5.7188885 4.8686408 5.1207822 -389.16333 0 94400 -389.16334 -389.16334 -0.55525159 -0.62534105 -0.48220065 -0.55821307 -389.16334 0 94500 -389.16334 -389.16334 -0.8974872 -1.0019508 -0.79719064 -0.89332015 -389.16334 0 94600 -389.16334 -389.16334 -0.17581792 -0.0091039447 -0.2130679 -0.30528191 -389.16334 0 94700 -389.16334 -389.16334 -0.042726163 -0.068376154 -0.076746669 0.016944335 -389.16334 0 94800 -389.16334 -389.16334 -0.012753999 -0.026362193 -0.002688019 -0.0092117834 -389.16334 0 94900 -389.16334 -389.16334 -0.00019116016 -0.00054855813 0.0029726803 -0.0029976026 -389.16334 0 94934 -389.16334 -389.16334 -6.8278191e-06 -1.8319659e-05 5.7954913e-05 -6.0118711e-05 -389.16334 0 Loop time of 0.70171 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 = -389.156938106 -389.163341265 -389.163341265 Force two-norm initial, final = 0.855374 1.43116e-06 Force max component initial, final = 0.793165 3.66595e-07 Final line search alpha, max atom move = 1 3.66595e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55838 | 0.55838 | 0.55838 | 0.0 | 79.57 Neigh | 0.047476 | 0.047476 | 0.047476 | 0.0 | 6.77 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 3.33 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.13 Other | | 0.07143 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 94934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94934 -389.04499 -389.04499 382.19276 266.12259 110.62216 769.83352 -389.04499 0 95000 -389.05275 -389.05275 1.8350376 0.012022514 -4.5513719 10.044462 -389.05275 0 95100 -389.05286 -389.05286 -6.4212556 3.0015535 -9.7500831 -12.515237 -389.05286 0 95200 -389.05286 -389.05286 -0.47971896 -0.37935583 -0.43709301 -0.62270805 -389.05286 0 95300 -389.05286 -389.05286 -0.066483786 0.0016470032 0.013496383 -0.21459475 -389.05286 0 95400 -389.05286 -389.05286 -0.055123949 -0.045761896 -0.14679644 0.027186488 -389.05286 0 95500 -389.05286 -389.05286 -0.046575848 -0.01889855 0.083332014 -0.20416101 -389.05286 0 95600 -389.05286 -389.05286 -0.0096522805 -0.029327953 -0.016027797 0.016398909 -389.05286 0 95700 -389.05286 -389.05286 -0.0019814476 -0.0025581331 -0.0020312803 -0.0013549296 -389.05286 0 95800 -389.05286 -389.05286 -6.2713143e-05 -6.2181103e-05 -9.4343326e-05 -3.1615001e-05 -389.05286 0 95900 -389.05286 -389.05286 -3.3628521e-07 2.9916442e-07 -2.0510969e-06 7.4307687e-07 -389.05286 0 96000 -389.05286 -389.05286 -5.5227793e-08 -4.0960052e-08 -7.3394007e-08 -5.132932e-08 -389.05286 0 96100 -389.05286 -389.05286 -8.4121205e-09 -2.2028827e-10 -2.8731186e-08 3.7151124e-09 -389.05286 0 96200 -389.05286 -389.05286 -3.9179965e-09 -7.2064164e-09 -8.7927026e-09 4.2451295e-09 -389.05286 0 96242 -389.05286 -389.05286 -8.4638363e-10 -4.7135053e-11 -1.7865241e-09 -7.0549176e-10 -389.05286 0 Loop time of 1.10197 on 1 procs for 1308 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044989179 -389.052860682 -389.052860682 Force two-norm initial, final = 1.02897 3.29382e-12 Force max component initial, final = 0.915333 2.12512e-12 Final line search alpha, max atom move = 1 2.12512e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91556 | 0.91556 | 0.91556 | 0.0 | 83.08 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 2.88 Comm | 0.035497 | 0.035497 | 0.035497 | 0.0 | 3.22 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.14 Other | | 0.1174 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96242 -388.93327 -388.93327 396.32901 261.06911 93.27755 834.64037 -388.93327 0 96300 -388.9419 -388.9419 -14.624825 18.067721 -50.079889 -11.862307 -388.9419 0 96400 -388.9421 -388.9421 -0.99966 -0.64554267 -4.3385107 1.9850734 -388.9421 0 96500 -388.9421 -388.9421 -0.27158029 -0.08335598 -0.48337116 -0.24801373 -388.9421 0 96600 -388.9421 -388.9421 -0.0015989713 -0.10557128 0.067766963 0.033007401 -388.9421 0 96700 -388.9421 -388.9421 0.00029833783 -0.0016180162 0.0013742689 0.0011387608 -388.9421 0 96800 -388.9421 -388.9421 0.00012113313 -0.00044359732 0.0017661501 -0.00095915338 -388.9421 0 96880 -388.9421 -388.9421 3.5598409e-06 -2.5557325e-05 2.0323677e-05 1.591317e-05 -388.9421 0 Loop time of 0.567472 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 = -388.933266674 -388.942104327 -388.942104327 Force two-norm initial, final = 1.09795 1.34936e-07 Force max component initial, final = 0.992912 3.29461e-08 Final line search alpha, max atom move = 1 3.29461e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4605 | 0.4605 | 0.4605 | 0.0 | 81.15 Neigh | 0.027302 | 0.027302 | 0.027302 | 0.0 | 4.81 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.13 Other | | 0.05986 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 65 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 : 96880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96880 -388.82598 -388.82598 426.89778 289.55922 111.44822 879.68589 -388.82598 0 96900 -388.83482 -388.83482 -56.525282 -0.047720761 -79.83651 -89.691615 -388.83482 0 97000 -388.83589 -388.83589 -7.9213007 -4.3140415 -3.8084997 -15.641361 -388.83589 0 97100 -388.8359 -388.8359 -5.1856043 -4.7506414 -6.2411662 -4.5650053 -388.8359 0 97200 -388.8359 -388.8359 0.38056844 0.52477118 -0.023607635 0.64054178 -388.8359 0 97300 -388.8359 -388.8359 0.55554786 0.17512479 0.95241453 0.53910427 -388.8359 0 97400 -388.8359 -388.8359 0.064631125 0.054154665 0.094989694 0.044749017 -388.8359 0 97500 -388.8359 -388.8359 0.026710834 0.023254264 0.038765701 0.018112539 -388.8359 0 97600 -388.8359 -388.8359 0.00074560761 0.0081381509 -0.0033315025 -0.0025698256 -388.8359 0 97678 -388.8359 -388.8359 0.00043830379 0.00047766921 0.00064519954 0.00019204261 -388.8359 0 Loop time of 0.722338 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 = -388.825981523 -388.835899686 -388.835899686 Force two-norm initial, final = 1.16029 1.33271e-06 Force max component initial, final = 1.04709 7.68456e-07 Final line search alpha, max atom move = 1 7.68456e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57807 | 0.57807 | 0.57807 | 0.0 | 80.03 Neigh | 0.043165 | 0.043165 | 0.043165 | 0.0 | 5.98 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 3.37 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.07568 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97678 -388.72743 -388.72743 451.41072 327.15072 135.88972 891.19172 -388.72743 0 97700 -388.73748 -388.73748 -14.867742 24.569086 -58.620829 -10.551481 -388.73748 0 97800 -388.73913 -388.73913 -7.1582913 3.7901681 -18.861199 -6.4038426 -388.73913 0 97900 -388.7392 -388.7392 -0.94926862 -1.3905624 -0.041687145 -1.4155563 -388.7392 0 98000 -388.7392 -388.7392 -0.55606543 -0.99122036 -0.78866353 0.11168761 -388.7392 0 98100 -388.7392 -388.7392 -0.80150949 -1.1067159 -0.4893855 -0.80842707 -388.7392 0 98200 -388.7392 -388.7392 -0.80779723 -0.63429924 -1.1669152 -0.62217728 -388.7392 0 98300 -388.7392 -388.7392 -0.12769064 -0.32345894 0.077354112 -0.13696709 -388.7392 0 98400 -388.7392 -388.7392 -0.027623826 -0.048530315 0.081342359 -0.11568352 -388.7392 0 98500 -388.7392 -388.7392 0.0073326563 0.012233815 0.05161757 -0.041853416 -388.7392 0 98600 -388.7392 -388.7392 -5.7534138e-05 -6.7304171e-05 -0.00011746089 1.2162647e-05 -388.7392 0 98700 -388.7392 -388.7392 1.582989e-06 -4.3979886e-06 2.0561815e-05 -1.1414859e-05 -388.7392 0 98800 -388.7392 -388.7392 -1.844706e-07 -3.3101719e-07 -3.9516396e-08 -1.8287821e-07 -388.7392 0 98879 -388.7392 -388.7392 3.0566453e-08 2.5198338e-08 6.5661634e-08 8.393863e-10 -388.7392 0 Loop time of 1.03638 on 1 procs for 1201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727428935 -388.739203171 -388.739203171 Force two-norm initial, final = 1.18911 8.48226e-11 Force max component initial, final = 1.06147 7.82742e-11 Final line search alpha, max atom move = 1 7.82742e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85289 | 0.85289 | 0.85289 | 0.0 | 82.29 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 3.84 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 3.22 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.13 Other | | 0.1088 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98879 -388.64994 -388.64994 476.62431 412.74448 187.13573 829.99273 -388.64994 0 98900 -388.66118 -388.66118 -321.41926 -245.51866 -325.45887 -393.28024 -388.66118 0 99000 -388.66448 -388.66448 -6.5002009 -4.2456966 -31.647805 16.392899 -388.66448 0 99100 -388.66463 -388.66463 -4.770552 -5.1628269 -5.6096276 -3.5392015 -388.66463 0 99200 -388.66464 -388.66464 0.69952664 1.561219 0.33258876 0.20477211 -388.66464 0 99300 -388.66464 -388.66464 0.84654936 1.0396011 0.85761721 0.6424298 -388.66464 0 99400 -388.66464 -388.66464 0.0046047012 0.0078572446 -0.00076403681 0.0067208958 -388.66464 0 99500 -388.66464 -388.66464 0.0022094775 0.0019071201 0.0015593405 0.0031619719 -388.66464 0 99600 -388.66464 -388.66464 -0.00035726017 -0.00037918419 -0.00036166542 -0.0003309309 -388.66464 0 99700 -388.66464 -388.66464 5.0528045e-08 5.1292612e-08 4.8895225e-08 5.1396299e-08 -388.66464 0 99792 -388.66464 -388.66464 4.6787559e-08 -1.3397936e-08 1.3184262e-07 2.1917995e-08 -388.66464 0 Loop time of 0.786578 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649939039 -388.664640052 -388.664640052 Force two-norm initial, final = 1.16811 1.63953e-10 Force max component initial, final = 0.989418 1.57387e-10 Final line search alpha, max atom move = 1 1.57387e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62441 | 0.62441 | 0.62441 | 0.0 | 79.38 Neigh | 0.054454 | 0.054454 | 0.054454 | 0.0 | 6.92 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 3.38 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.13 Other | | 0.07992 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99792 -388.6067 -388.6067 403.39029 403.08317 226.05532 581.03236 -388.6067 0 99800 -388.613 -388.613 487.64347 486.91607 353.25054 622.7638 -388.613 0 99900 -388.6238 -388.6238 81.87625 16.874205 119.88222 108.87233 -388.6238 0 100000 -388.62453 -388.62453 -4.3273012 -16.929376 7.762986 -3.8155136 -388.62453 0 100100 -388.62457 -388.62457 -5.6585705 -6.5489881 -5.8553213 -4.571402 -388.62457 0 100200 -388.62458 -388.62458 -0.28269087 -0.29053273 -0.19205007 -0.36548979 -388.62458 0 100300 -388.62458 -388.62458 0.22288835 0.26621773 0.16754068 0.23490664 -388.62458 0 100400 -388.62458 -388.62458 0.00018530998 -0.00044016499 0.00060923793 0.00038685699 -388.62458 0 100500 -388.62458 -388.62458 1.7242641e-05 -0.00033260371 -3.9939869e-05 0.0004242715 -388.62458 0 100600 -388.62458 -388.62458 9.0692868e-07 1.0479223e-06 1.0908688e-06 5.8199496e-07 -388.62458 0 100700 -388.62458 -388.62458 -2.0172022e-08 -1.0234019e-07 1.1774015e-08 3.0050109e-08 -388.62458 0 100800 -388.62458 -388.62458 2.8583014e-09 3.159596e-09 2.3717718e-09 3.0435364e-09 -388.62458 0 100857 -388.62458 -388.62458 4.7695565e-09 5.5670975e-09 5.0486422e-09 3.6929296e-09 -388.62458 0 Loop time of 0.930751 on 1 procs for 1065 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606701011 -388.624576252 -388.624576252 Force two-norm initial, final = 0.917383 1.18759e-11 Force max component initial, final = 0.693561 6.65964e-12 Final line search alpha, max atom move = 1 6.65964e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73405 | 0.73405 | 0.73405 | 0.0 | 78.87 Neigh | 0.069269 | 0.069269 | 0.069269 | 0.0 | 7.44 Comm | 0.031804 | 0.031804 | 0.031804 | 0.0 | 3.42 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.12 Other | | 0.09429 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 163 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 : 100857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100857 -388.59998 -388.59998 361.37482 403.02681 134.59846 546.4992 -388.59998 0 100900 -388.61285 -388.61285 31.502345 58.831452 19.309554 16.36603 -388.61285 0 101000 -388.61527 -388.61527 -11.160226 -19.38631 -11.811323 -2.2830457 -388.61527 0 101100 -388.61598 -388.61598 -3.2921145 -4.0920966 -3.3244238 -2.459823 -388.61598 0 101200 -388.61599 -388.61599 0.044444261 -1.1381409 0.6640922 0.60738152 -388.61599 0 101300 -388.61599 -388.61599 -1.812478 -1.8882387 -1.6564463 -1.892749 -388.61599 0 101400 -388.61599 -388.61599 -0.05486492 -0.046638809 -0.099169083 -0.018786866 -388.61599 0 101500 -388.61599 -388.61599 -0.21631958 -0.092194384 -0.087660196 -0.46910417 -388.61599 0 101600 -388.61599 -388.61599 -0.051533206 -0.078615628 -0.077099695 0.0011157061 -388.61599 0 101700 -388.61599 -388.61599 -0.070181626 -0.049872541 -0.048990178 -0.11168216 -388.61599 0 101800 -388.61599 -388.61599 -0.23415035 -0.30291784 -0.18882927 -0.21070393 -388.61599 0 101900 -388.61599 -388.61599 -0.037901294 -0.015823519 -0.051935014 -0.045945348 -388.61599 0 102000 -388.61599 -388.61599 0.0075699246 0.012010757 0.0066113656 0.0040876509 -388.61599 0 102100 -388.61599 -388.61599 -0.00060395868 -0.0014321036 -0.0010171028 0.00063733037 -388.61599 0 102200 -388.61599 -388.61599 1.6438624e-05 0.00020144836 -9.8299708e-05 -5.3832775e-05 -388.61599 0 102300 -388.61599 -388.61599 3.3650094e-07 -3.4733756e-08 -8.96712e-07 1.9409486e-06 -388.61599 0 102400 -388.61599 -388.61599 -3.7236055e-09 -8.30602e-09 -3.633684e-09 7.6888747e-10 -388.61599 0 102489 -388.61599 -388.61599 1.0445409e-08 1.5337511e-08 -3.8061212e-09 1.9804836e-08 -388.61599 0 Loop time of 1.38943 on 1 procs for 1632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599979673 -388.615994225 -388.615994225 Force two-norm initial, final = 0.849672 3.03957e-11 Force max component initial, final = 0.653621 2.3686e-11 Final line search alpha, max atom move = 1 2.3686e-11 Iterations, force evaluations = 1632 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 80.33 Neigh | 0.082699 | 0.082699 | 0.082699 | 0.0 | 5.95 Comm | 0.046356 | 0.046356 | 0.046356 | 0.0 | 3.34 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.13 Other | | 0.1421 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 203 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 : 102489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102489 -388.63021 -388.63021 479.04748 574.50261 113.54165 749.09817 -388.63021 0 102500 -388.63615 -388.63615 -211.83642 -372.07804 -54.845783 -208.58542 -388.63615 0 102600 -388.63982 -388.63982 -75.504513 -22.330795 -114.96171 -89.221033 -388.63982 0 102700 -388.63998 -388.63998 -0.80345984 -4.4065627 9.1098695 -7.1136863 -388.63998 0 102800 -388.63998 -388.63998 1.1501229 1.7528969 0.067143344 1.6303283 -388.63998 0 102900 -388.63998 -388.63998 -0.021120738 0.0035697049 -0.071000082 0.0040681642 -388.63998 0 103000 -388.63998 -388.63998 -0.021519525 -0.022653955 -0.023407986 -0.018496635 -388.63998 0 103100 -388.63998 -388.63998 -0.0045758382 -0.0044068853 0.023081726 -0.032402355 -388.63998 0 103172 -388.63998 -388.63998 -0.030761104 -0.035638677 -0.024758777 -0.031885857 -388.63998 0 Loop time of 0.592641 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 = -388.630207081 -388.639983534 -388.639983534 Force two-norm initial, final = 1.15234 6.63739e-05 Force max component initial, final = 0.897924 4.27534e-05 Final line search alpha, max atom move = 1 4.27534e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47269 | 0.47269 | 0.47269 | 0.0 | 79.76 Neigh | 0.038456 | 0.038456 | 0.038456 | 0.0 | 6.49 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 3.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.06052 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 103172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103172 -388.66009 -388.66009 186.1008 216.15961 63.867952 278.27483 -388.66009 0 103200 -388.66121 -388.66121 7.4929676 -12.889567 17.330246 18.038223 -388.66121 0 103300 -388.66148 -388.66148 -43.183427 -21.060036 -49.324557 -59.165689 -388.66148 0 103400 -388.66151 -388.66151 -0.32529437 -0.081568498 -1.2655782 0.37126361 -388.66151 0 103500 -388.66151 -388.66151 -0.01760881 0.77914411 -0.15313869 -0.67883185 -388.66151 0 103600 -388.66151 -388.66151 -0.46436036 -0.29914905 -0.5421868 -0.55174523 -388.66151 0 103700 -388.66151 -388.66151 -0.22411996 -0.52475188 -0.008278677 -0.13932933 -388.66151 0 103800 -388.66151 -388.66151 -0.082706366 -0.10116309 -0.02684887 -0.12010714 -388.66151 0 103900 -388.66151 -388.66151 -0.00022604635 -5.793368e-05 -0.00085239153 0.00023218615 -388.66151 0 103958 -388.66151 -388.66151 0.0069844208 0.0065986723 0.0080630484 0.0062915418 -388.66151 0 Loop time of 0.696923 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 = -388.660085528 -388.661507102 -388.661507102 Force two-norm initial, final = 0.436398 1.48463e-05 Force max component initial, final = 0.333978 9.68197e-06 Final line search alpha, max atom move = 1 9.68197e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56284 | 0.56284 | 0.56284 | 0.0 | 80.76 Neigh | 0.034828 | 0.034828 | 0.034828 | 0.0 | 5.00 Comm | 0.023557 | 0.023557 | 0.023557 | 0.0 | 3.38 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.13 Other | | 0.07459 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 103958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103958 -388.67311 -388.67311 103.56767 121.90727 36.391324 152.40443 -388.67311 0 104000 -388.67345 -388.67345 0.42344383 -3.0265523 4.3698015 -0.072917678 -388.67345 0 104100 -388.6735 -388.6735 -0.023924628 0.084970454 -0.027060539 -0.1296838 -388.6735 0 104200 -388.6735 -388.6735 0.37057019 -0.22079799 1.0461634 0.28634514 -388.6735 0 104300 -388.6735 -388.6735 0.12514205 0.14716722 0.11129908 0.11695984 -388.6735 0 104400 -388.6735 -388.6735 7.0841157e-09 0.0056441333 -0.0040962096 -0.0015479024 -388.6735 0 104500 -388.6735 -388.6735 -3.0350486e-06 2.7503642e-05 3.4843246e-05 -7.1452034e-05 -388.6735 0 104600 -388.6735 -388.6735 -5.9949825e-07 -2.0979962e-06 3.2994063e-06 -2.9999048e-06 -388.6735 0 104700 -388.6735 -388.6735 3.1987375e-07 3.1635551e-07 3.4109153e-07 3.0217422e-07 -388.6735 0 104800 -388.6735 -388.6735 -2.3579135e-08 -1.106751e-07 -1.0184329e-08 5.0122026e-08 -388.6735 0 104900 -388.6735 -388.6735 -1.2513288e-09 -1.9297748e-09 -2.8425796e-09 1.0183682e-09 -388.6735 0 104924 -388.6735 -388.6735 -7.5582323e-10 -2.007152e-09 3.7963769e-10 -6.3995539e-10 -388.6735 0 Loop time of 0.823176 on 1 procs for 966 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673111808 -388.673499507 -388.673499507 Force two-norm initial, final = 0.241838 3.27564e-12 Force max component initial, final = 0.182994 2.41034e-12 Final line search alpha, max atom move = 1 2.41034e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67854 | 0.67854 | 0.67854 | 0.0 | 82.43 Neigh | 0.026795 | 0.026795 | 0.026795 | 0.0 | 3.26 Comm | 0.027035 | 0.027035 | 0.027035 | 0.0 | 3.28 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.13 Other | | 0.0893 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 104924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104924 -388.67327 -388.67327 -2.1531643 -2.5341299 -0.76371076 -3.1616523 -388.67327 0 105000 -388.67327 -388.67327 -0.11285397 -0.17925801 -0.026920342 -0.13238355 -388.67327 0 105100 -388.67327 -388.67327 -0.014702047 -0.013671098 -0.0163301 -0.014104943 -388.67327 0 105121 -388.67327 -388.67327 0.00075080709 0.0032627179 0.00010065642 -0.001110953 -388.67327 0 Loop time of 0.142746 on 1 procs for 197 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 = -388.673265416 -388.67326558 -388.67326558 Force two-norm initial, final = 0.00502309 1.02208e-05 Force max component initial, final = 0.00379711 3.91848e-06 Final line search alpha, max atom move = 1 3.91848e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12274 | 0.12274 | 0.12274 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044291 | 0.0044291 | 0.0044291 | 0.0 | 3.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.13 Other | | 0.01536 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 105121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105121 -388.66047 -388.66047 -102.51822 -122.48533 -35.888519 -149.18081 -388.66047 0 105200 -388.66085 -388.66085 -0.07640128 -10.739639 9.1019148 1.40852 -388.66085 0 105300 -388.66086 -388.66086 -0.078889748 -1.2259795 0.85889232 0.13041793 -388.66086 0 105400 -388.66086 -388.66086 -0.0015350014 -0.0002883527 0.0011924221 -0.0055090737 -388.66086 0 105500 -388.66086 -388.66086 -1.7755629e-05 1.0290859e-05 -6.2029858e-05 -1.5278874e-06 -388.66086 0 105522 -388.66086 -388.66086 -0.00034516767 -0.00082284996 -0.0005688423 0.00035618925 -388.66086 0 Loop time of 0.348931 on 1 procs for 401 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 = -388.660472424 -388.660861181 -388.660861181 Force two-norm initial, final = 0.239097 1.31694e-06 Force max component initial, final = 0.179164 9.8809e-07 Final line search alpha, max atom move = 1 9.8809e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27482 | 0.27482 | 0.27482 | 0.0 | 78.76 Neigh | 0.025033 | 0.025033 | 0.025033 | 0.0 | 7.17 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 3.51 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03631 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 105522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105522 -388.63773 -388.63773 -177.17453 -209.99799 -61.776396 -259.74922 -388.63773 0 105600 -388.63903 -388.63903 -6.4377959 -9.1419695 -6.4865259 -3.6848924 -388.63903 0 105700 -388.63907 -388.63907 0.071393509 0.74335411 -0.033339833 -0.49583375 -388.63907 0 105800 -388.63907 -388.63907 0.8992186 0.53936496 1.0975279 1.060763 -388.63907 0 105900 -388.63907 -388.63907 0.0036145091 -0.01121369 -0.00023685618 0.022294073 -388.63907 0 105985 -388.63907 -388.63907 -0.0022940995 -0.0024840688 -0.0023037955 -0.0020944343 -388.63907 0 Loop time of 0.381457 on 1 procs for 463 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6377344 -388.639066693 -388.639066693 Force two-norm initial, final = 0.413732 5.98909e-06 Force max component initial, final = 0.31188 2.98177e-06 Final line search alpha, max atom move = 1 2.98177e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31428 | 0.31428 | 0.31428 | 0.0 | 82.39 Neigh | 0.013731 | 0.013731 | 0.013731 | 0.0 | 3.60 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.28 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.15 Other | | 0.04031 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105985 -388.6109 -388.6109 -297.82588 -414.63895 -76.60685 -402.23183 -388.6109 0 106000 -388.61366 -388.61366 -65.182707 -95.545488 -118.041 18.038363 -388.61366 0 106100 -388.61506 -388.61506 11.035594 15.763358 8.5730805 8.7703428 -388.61506 0 106200 -388.61512 -388.61512 0.47940572 1.3552227 0.50349054 -0.42049606 -388.61512 0 106300 -388.61513 -388.61513 0.79277257 -0.19151848 1.0837355 1.4861007 -388.61513 0 106400 -388.61513 -388.61513 0.023165348 0.078712066 0.098493037 -0.10770906 -388.61513 0 106500 -388.61513 -388.61513 0.013193273 0.055450751 -0.019605815 0.0037348844 -388.61513 0 106600 -388.61513 -388.61513 0.0058272727 0.0030335959 0.0085359019 0.0059123205 -388.61513 0 106700 -388.61513 -388.61513 0.0034129486 0.0042335267 0.002959643 0.0030456761 -388.61513 0 106781 -388.61513 -388.61513 1.8433254e-05 -9.4751217e-05 0.00048015697 -0.00033010599 -388.61513 0 Loop time of 0.665892 on 1 procs for 796 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 = -388.610901449 -388.615126781 -388.615126781 Force two-norm initial, final = 0.707978 7.26966e-07 Force max component initial, final = 0.497629 5.75618e-07 Final line search alpha, max atom move = 1 5.75618e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 79.94 Neigh | 0.041517 | 0.041517 | 0.041517 | 0.0 | 6.23 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 3.38 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.06861 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106781 -388.59732 -388.59732 -405.34637 -487.21892 -188.22822 -540.59198 -388.59732 0 106800 -388.6049 -388.6049 -78.674063 37.461058 -49.520515 -223.96273 -388.6049 0 106900 -388.62387 -388.62387 -30.460456 -98.759978 31.134388 -23.755778 -388.62387 0 107000 -388.62499 -388.62499 -5.1332065 -7.5000467 -3.3896774 -4.5098953 -388.62499 0 107100 -388.62503 -388.62503 -0.44418148 -1.4604105 0.3780841 -0.25021808 -388.62503 0 107200 -388.62503 -388.62503 0.32030485 1.9899486 -0.51490868 -0.51412535 -388.62503 0 107300 -388.62503 -388.62503 0.10811054 0.19410337 0.065132672 0.065095586 -388.62503 0 107400 -388.62503 -388.62503 0.0064847825 -0.064260824 0.06134813 0.022367042 -388.62503 0 107500 -388.62503 -388.62503 0.02830928 0.010443863 0.038666772 0.035817206 -388.62503 0 107600 -388.62503 -388.62503 -2.7544906e-05 -4.4445369e-05 -2.0039894e-05 -1.8149455e-05 -388.62503 0 107700 -388.62503 -388.62503 1.1719776e-06 8.4547428e-06 -1.2157104e-06 -3.7230997e-06 -388.62503 0 107800 -388.62503 -388.62503 2.2542426e-09 2.3792938e-08 -2.3871028e-08 6.840818e-09 -388.62503 0 107827 -388.62503 -388.62503 2.1165335e-08 -1.2864152e-08 5.3187486e-08 2.3172672e-08 -388.62503 0 Loop time of 0.906212 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597321189 -388.625033185 -388.625033185 Force two-norm initial, final = 0.91447 7.3282e-11 Force max component initial, final = 0.648187 6.35583e-11 Final line search alpha, max atom move = 1 6.35583e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72961 | 0.72961 | 0.72961 | 0.0 | 80.51 Neigh | 0.049986 | 0.049986 | 0.049986 | 0.0 | 5.52 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.34 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.13 Other | | 0.09498 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 125 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 : 107827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107827 -388.65708 -388.65708 -420.49987 -381.62419 -141.64887 -738.22655 -388.65708 0 107900 -388.67089 -388.67089 24.042829 25.283291 24.819025 22.02617 -388.67089 0 108000 -388.67124 -388.67124 0.20604894 -3.4142681 12.521541 -8.4891261 -388.67124 0 108100 -388.67127 -388.67127 -0.19923968 -1.6525771 0.92662279 0.12823523 -388.67127 0 108200 -388.67127 -388.67127 1.277624 1.350242 1.3061093 1.1765207 -388.67127 0 108300 -388.67127 -388.67127 0.001740948 -0.022014508 0.011192524 0.016044828 -388.67127 0 108400 -388.67127 -388.67127 0.0042511829 0.0011538326 0.0064544237 0.0051452925 -388.67127 0 108500 -388.67127 -388.67127 0.00012770888 0.00060351911 -0.00096414656 0.00074375407 -388.67127 0 108600 -388.67127 -388.67127 -2.2142505e-05 -1.9724916e-05 -2.257636e-05 -2.4126241e-05 -388.67127 0 108700 -388.67127 -388.67127 4.8547793e-08 -3.2804065e-08 -2.14685e-07 3.9313245e-07 -388.67127 0 108728 -388.67127 -388.67127 1.0906079e-08 1.002636e-08 4.1121397e-09 1.8579738e-08 -388.67127 0 Loop time of 0.79698 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657082383 -388.67127174 -388.67127174 Force two-norm initial, final = 1.03144 2.7742e-11 Force max component initial, final = 0.882377 2.2209e-11 Final line search alpha, max atom move = 1 2.2209e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62842 | 0.62842 | 0.62842 | 0.0 | 78.85 Neigh | 0.057688 | 0.057688 | 0.057688 | 0.0 | 7.24 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 3.42 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.13 Other | | 0.08235 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108728 -388.73059 -388.73059 -472.87836 -403.1139 -211.85399 -803.66719 -388.73059 0 108800 -388.74508 -388.74508 -49.13182 -34.286039 -82.068697 -31.040725 -388.74508 0 108900 -388.74568 -388.74568 2.0438667 3.205616 -3.0981751 6.0241592 -388.74568 0 109000 -388.74569 -388.74569 0.944311 2.08506 0.55808507 0.18978798 -388.74569 0 109100 -388.74569 -388.74569 3.650003 5.5703333 1.1922822 4.1873936 -388.74569 0 109200 -388.74569 -388.74569 0.031180128 0.16429164 -0.047848434 -0.022902817 -388.74569 0 109300 -388.74569 -388.74569 0.0061988265 0.011462213 -0.003552081 0.010686347 -388.74569 0 109400 -388.74569 -388.74569 0.041639336 0.104233 -0.086149893 0.10683491 -388.74569 0 109471 -388.74569 -388.74569 -0.0014001508 -0.0065071999 -0.01750632 0.019813068 -388.74569 0 Loop time of 0.648192 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 = -388.73059349 -388.745688495 -388.745688495 Force two-norm initial, final = 1.13271 3.32423e-05 Force max component initial, final = 0.959407 2.36542e-05 Final line search alpha, max atom move = 1 2.36542e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52597 | 0.52597 | 0.52597 | 0.0 | 81.14 Neigh | 0.030106 | 0.030106 | 0.030106 | 0.0 | 4.64 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 3.34 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.13 Other | | 0.06952 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 109471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109471 -388.83115 -388.83115 -335.4309 -274.41283 -165.0809 -566.79897 -388.83115 0 109500 -388.84011 -388.84011 -138.67716 -227.6556 -43.886263 -144.48961 -388.84011 0 109600 -388.84136 -388.84136 -5.1530833 -18.204871 9.257447 -6.5118257 -388.84136 0 109700 -388.84137 -388.84137 -0.36769253 -0.99076222 0.32215335 -0.43446873 -388.84137 0 109800 -388.84137 -388.84137 -0.25627097 -0.22487756 -0.26290343 -0.28103194 -388.84137 0 109900 -388.84137 -388.84137 0.0092942481 0.036845698 -0.012926613 0.0039636587 -388.84137 0 109980 -388.84137 -388.84137 -0.0017408222 -0.0043807931 0.00012166153 -0.0009633351 -388.84137 0 Loop time of 0.45661 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 = -388.831154515 -388.841370078 -388.841370078 Force two-norm initial, final = 0.817772 6.41227e-06 Force max component initial, final = 0.675795 5.21854e-06 Final line search alpha, max atom move = 1 5.21854e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35895 | 0.35895 | 0.35895 | 0.0 | 78.61 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 7.51 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 3.42 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.12 Other | | 0.04708 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 79 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 : 109980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109980 -388.94011 -388.94011 -384.61145 -224.56981 -111.98075 -817.2838 -388.94011 0 110000 -388.95076 -388.95076 57.7134 53.547568 31.249449 88.343182 -388.95076 0 110100 -388.95509 -388.95509 -9.4929143 -23.520774 15.44504 -20.403009 -388.95509 0 110200 -388.95514 -388.95514 -1.7106838 -2.8339025 -0.1233279 -2.174821 -388.95514 0 110300 -388.95514 -388.95514 -1.7164446 -3.0668044 -0.58439762 -1.4981319 -388.95514 0 110400 -388.95514 -388.95514 -0.14660442 -0.10212306 -0.26363382 -0.074056374 -388.95514 0 110500 -388.95514 -388.95514 -0.13827121 -0.034056212 -0.16337263 -0.21738479 -388.95514 0 110600 -388.95514 -388.95514 -0.096478905 -0.074859964 0.0028788577 -0.21745561 -388.95514 0 110700 -388.95514 -388.95514 -0.0011959005 -0.015900802 0.059610515 -0.047297415 -388.95514 0 110800 -388.95514 -388.95514 -0.010962464 -0.010804807 -0.011513168 -0.010569419 -388.95514 0 110900 -388.95514 -388.95514 -0.0011079574 -0.0019641621 -0.00036651369 -0.00099319636 -388.95514 0 111000 -388.95514 -388.95514 -6.7725636e-06 1.7827856e-05 -2.982413e-05 -8.3214164e-06 -388.95514 0 111100 -388.95514 -388.95514 4.0779085e-07 4.677948e-07 -2.2251542e-07 9.7809317e-07 -388.95514 0 111200 -388.95514 -388.95514 1.9108481e-09 -8.8464464e-09 -1.7315711e-08 3.1894702e-08 -388.95514 0 111239 -388.95514 -388.95514 -2.1322941e-08 -1.7251584e-08 -1.9426043e-08 -2.7291195e-08 -388.95514 0 Loop time of 1.06486 on 1 procs for 1259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.940109225 -388.955143776 -388.955143776 Force two-norm initial, final = 1.05642 4.49441e-11 Force max component initial, final = 0.973625 3.2523e-11 Final line search alpha, max atom move = 1 3.2523e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87842 | 0.87842 | 0.87842 | 0.0 | 82.49 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 3.24 Comm | 0.034981 | 0.034981 | 0.034981 | 0.0 | 3.29 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.03 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.14 Other | | 0.1152 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111239 -389.07452 -389.07452 -379.96462 -213.38594 -101.47082 -825.03709 -389.07452 0 111300 -389.08582 -389.08582 -76.388082 -85.738067 -93.952176 -49.474004 -389.08582 0 111400 -389.08617 -389.08617 -7.4589169 -9.3492925 -5.8159253 -7.2115328 -389.08617 0 111500 -389.08618 -389.08618 4.3236974 3.4173303 4.6416045 4.9121573 -389.08618 0 111600 -389.08618 -389.08618 -0.47395897 -0.46664417 -0.55572397 -0.39950879 -389.08618 0 111700 -389.08618 -389.08618 0.00010044799 -0.016760382 0.0013759257 0.0156858 -389.08618 0 111800 -389.08618 -389.08618 -0.00012274652 -0.00034011424 -6.3244841e-05 3.5119532e-05 -389.08618 0 111900 -389.08618 -389.08618 -6.2900222e-07 1.7353192e-06 -5.0488565e-07 -3.1174402e-06 -389.08618 0 112000 -389.08618 -389.08618 -3.5446763e-08 3.9720845e-07 -5.7406612e-07 7.0517387e-08 -389.08618 0 112100 -389.08618 -389.08618 -1.6283712e-08 -2.9895516e-08 -8.4423768e-09 -1.0513245e-08 -389.08618 0 112164 -389.08618 -389.08618 -1.7361894e-09 -5.0026567e-10 -2.4209918e-09 -2.2873106e-09 -389.08618 0 Loop time of 0.822287 on 1 procs for 925 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074523396 -389.086176554 -389.086176554 Force two-norm initial, final = 1.06637 4.19043e-12 Force max component initial, final = 0.981741 2.87836e-12 Final line search alpha, max atom move = 1 2.87836e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65519 | 0.65519 | 0.65519 | 0.0 | 79.68 Neigh | 0.051543 | 0.051543 | 0.051543 | 0.0 | 6.27 Comm | 0.027945 | 0.027945 | 0.027945 | 0.0 | 3.40 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.13 Other | | 0.08637 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112164 -389.21399 -389.21399 -349.80697 -192.19184 -117.23295 -739.99611 -389.21399 0 112200 -389.22265 -389.22265 0.89405715 -11.579388 -14.884095 29.145655 -389.22265 0 112300 -389.22328 -389.22328 -3.3594757 -4.4542856 -1.0096244 -4.6145172 -389.22328 0 112400 -389.22329 -389.22329 0.37255207 0.38463179 0.37964833 0.35337608 -389.22329 0 112500 -389.22329 -389.22329 0.052372038 0.07891925 0.02385958 0.054337284 -389.22329 0 112600 -389.22329 -389.22329 0.53534383 0.62785912 0.61551765 0.36265472 -389.22329 0 112700 -389.22329 -389.22329 -0.024184331 -0.025380512 -0.021820356 -0.025352126 -389.22329 0 112800 -389.22329 -389.22329 -0.0016277228 -0.0026901367 -0.022491412 0.02029838 -389.22329 0 112900 -389.22329 -389.22329 0.0011699255 0.0011901812 0.0011869423 0.0011326531 -389.22329 0 113000 -389.22329 -389.22329 4.2603846e-07 -3.073378e-06 -7.7930519e-06 1.2144545e-05 -389.22329 0 113100 -389.22329 -389.22329 8.5555783e-10 -7.930276e-09 1.2951403e-08 -2.4544539e-09 -389.22329 0 113200 -389.22329 -389.22329 -6.3817459e-09 -6.7522257e-09 -2.4881551e-09 -9.904857e-09 -389.22329 0 113211 -389.22329 -389.22329 -5.5679034e-09 -5.1544723e-09 -6.792263e-09 -4.7569749e-09 -389.22329 0 Loop time of 0.877051 on 1 procs for 1047 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 = -389.213989377 -389.223291887 -389.223291887 Force two-norm initial, final = 0.969583 1.29585e-11 Force max component initial, final = 0.87983 8.07102e-12 Final line search alpha, max atom move = 1 8.07102e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72412 | 0.72412 | 0.72412 | 0.0 | 82.56 Neigh | 0.03042 | 0.03042 | 0.03042 | 0.0 | 3.47 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 3.26 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.13 Other | | 0.09259 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 113211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113211 -389.34833 -389.34833 -226.20596 -36.111023 -37.962776 -604.54409 -389.34833 0 113300 -389.35492 -389.35492 28.851851 32.094292 27.127627 27.333633 -389.35492 0 113400 -389.35498 -389.35498 -1.0408758 0.18340154 -1.3812042 -1.9248247 -389.35498 0 113500 -389.35498 -389.35498 0.11201063 -0.0056441602 0.258159 0.083517044 -389.35498 0 113600 -389.35498 -389.35498 -0.056494445 -0.077684854 -0.028398628 -0.063399851 -389.35498 0 113700 -389.35498 -389.35498 0.008358951 0.017077934 -0.025024063 0.033022982 -389.35498 0 113800 -389.35498 -389.35498 -0.0034069797 -0.0037857917 0.0039771791 -0.010412327 -389.35498 0 113900 -389.35498 -389.35498 0.00091625807 0.0028811261 0.0010562836 -0.0011886355 -389.35498 0 113929 -389.35498 -389.35498 -0.0032663809 -0.003032041 -0.0031096695 -0.0036574323 -389.35498 0 Loop time of 0.62658 on 1 procs for 718 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348332617 -389.354982334 -389.354982334 Force two-norm initial, final = 0.769945 7.02278e-06 Force max component initial, final = 0.71833 4.3469e-06 Final line search alpha, max atom move = 1 4.3469e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4975 | 0.4975 | 0.4975 | 0.0 | 79.40 Neigh | 0.042687 | 0.042687 | 0.042687 | 0.0 | 6.81 Comm | 0.021317 | 0.021317 | 0.021317 | 0.0 | 3.40 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.12 Other | | 0.06416 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 103 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 : 113929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113929 -389.46569 -389.46569 -113.54855 85.929057 10.484509 -437.05923 -389.46569 0 114000 -389.46971 -389.46971 -3.4123917 -1.8036747 -5.4599789 -2.9735214 -389.46971 0 114100 -389.46978 -389.46978 -1.2566475 -0.076977289 -2.02802 -1.6649452 -389.46978 0 114200 -389.46978 -389.46978 -0.56821883 -0.89431796 -0.2385286 -0.57180992 -389.46978 0 114300 -389.46978 -389.46978 0.14360533 0.34842289 0.090143214 -0.0077501013 -389.46978 0 114400 -389.46978 -389.46978 0.003626709 -0.00035859287 0.0030992217 0.0081394983 -389.46978 0 114500 -389.46978 -389.46978 -0.0011336957 -0.005691875 -0.0012766393 0.0035674273 -389.46978 0 114543 -389.46978 -389.46978 -0.00022491675 -3.1522444e-05 0.00015849412 -0.00080172192 -389.46978 0 Loop time of 0.517154 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465694393 -389.46978239 -389.46978239 Force two-norm initial, final = 0.571754 1.38323e-06 Force max component initial, final = 0.519106 9.52532e-07 Final line search alpha, max atom move = 1 9.52532e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41296 | 0.41296 | 0.41296 | 0.0 | 79.85 Neigh | 0.032835 | 0.032835 | 0.032835 | 0.0 | 6.35 Comm | 0.017442 | 0.017442 | 0.017442 | 0.0 | 3.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.13 Other | | 0.05311 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 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 : 114543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114543 -389.55575 -389.55575 -87.25396 95.778974 32.170925 -389.71178 -389.55575 0 114600 -389.55798 -389.55798 9.1740236 8.8239823 10.917979 7.7801101 -389.55798 0 114700 -389.55805 -389.55805 1.6957092 0.0065134887 2.455734 2.62488 -389.55805 0 114800 -389.55806 -389.55806 -0.64473211 -1.3313603 -1.8291697 1.2263337 -389.55806 0 114900 -389.55806 -389.55806 4.4535581 3.129499 5.3740628 4.8571124 -389.55806 0 115000 -389.55806 -389.55806 0.34042453 0.89094525 -0.064791533 0.19511986 -389.55806 0 115100 -389.55806 -389.55806 0.32551194 0.15030884 0.54306978 0.2831572 -389.55806 0 115200 -389.55806 -389.55806 0.30163287 0.33308231 0.14474895 0.42706735 -389.55806 0 115300 -389.55806 -389.55806 -0.00015808685 0.0010724197 -8.8797629e-05 -0.0014578826 -389.55806 0 115369 -389.55806 -389.55806 4.9657234e-05 9.6818862e-05 -7.9096849e-05 0.00013124969 -389.55806 0 Loop time of 0.705072 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555751479 -389.55805759 -389.55805759 Force two-norm initial, final = 0.50373 9.78796e-07 Force max component initial, final = 0.462762 1.78196e-07 Final line search alpha, max atom move = 1 1.78196e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56865 | 0.56865 | 0.56865 | 0.0 | 80.65 Neigh | 0.038296 | 0.038296 | 0.038296 | 0.0 | 5.43 Comm | 0.023572 | 0.023572 | 0.023572 | 0.0 | 3.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.07354 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 115369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115369 -389.61304 -389.61304 -97.382983 3.6963204 40.127839 -335.97311 -389.61304 0 115400 -389.61414 -389.61414 -48.262853 -62.830295 -49.551386 -32.406878 -389.61414 0 115500 -389.61426 -389.61426 -1.2008979 -0.85489383 -1.4337236 -1.3140763 -389.61426 0 115600 -389.61426 -389.61426 0.82876561 1.7216415 0.94689885 -0.18224358 -389.61426 0 115700 -389.61426 -389.61426 0.20363576 0.16843763 0.14769133 0.2947783 -389.61426 0 115800 -389.61426 -389.61426 -0.005035436 -0.0036071045 -0.0083629981 -0.0031362054 -389.61426 0 115862 -389.61426 -389.61426 -0.0012343504 -0.0010208079 -0.0016144749 -0.0010677682 -389.61426 0 Loop time of 0.437223 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613038761 -389.614259724 -389.614259724 Force two-norm initial, final = 0.413582 2.73818e-06 Force max component initial, final = 0.398903 1.9164e-06 Final line search alpha, max atom move = 1 1.9164e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35139 | 0.35139 | 0.35139 | 0.0 | 80.37 Neigh | 0.024502 | 0.024502 | 0.024502 | 0.0 | 5.60 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.04601 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 115862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115862 -389.64067 -389.64067 -30.41374 -29.69967 55.168835 -116.71038 -389.64067 0 115900 -389.64079 -389.64079 -1.4477698 -1.378914 -7.8028172 4.838422 -389.64079 0 116000 -389.6408 -389.6408 -0.1615594 -0.24622897 -0.18156378 -0.056885447 -389.6408 0 116100 -389.6408 -389.6408 0.0091507586 -0.067707733 0.089305866 0.0058541438 -389.6408 0 116200 -389.6408 -389.6408 0.00014671812 -0.00015274779 0.0021944424 -0.0016015402 -389.6408 0 116281 -389.6408 -389.6408 -4.3950466e-07 -5.1409927e-05 3.6634623e-05 1.345679e-05 -389.6408 0 Loop time of 0.349712 on 1 procs for 419 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 = -389.640670121 -389.640797289 -389.640797289 Force two-norm initial, final = 0.159938 7.68671e-08 Force max component initial, final = 0.138551 6.10287e-08 Final line search alpha, max atom move = 1 6.10287e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28452 | 0.28452 | 0.28452 | 0.0 | 81.36 Neigh | 0.016184 | 0.016184 | 0.016184 | 0.0 | 4.63 Comm | 0.011719 | 0.011719 | 0.011719 | 0.0 | 3.35 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.03675 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 116281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116281 -389.64311 -389.64311 1.5816503 -52.754538 64.236994 -6.7375044 -389.64311 0 116300 -389.64312 -389.64312 -0.17107861 0.60720693 0.66153624 -1.781979 -389.64312 0 116400 -389.64312 -389.64312 -0.046931081 -0.027567735 -0.12344473 0.010219219 -389.64312 0 116481 -389.64312 -389.64312 0.014383759 0.015400003 0.010716117 0.017035155 -389.64312 0 Loop time of 0.173119 on 1 procs for 200 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643109348 -389.643115662 -389.643115662 Force two-norm initial, final = 0.099006 3.52627e-05 Force max component initial, final = 0.0762549 2.02225e-05 Final line search alpha, max atom move = 1 2.02225e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14792 | 0.14792 | 0.14792 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005455 | 0.005455 | 0.005455 | 0.0 | 3.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.13 Other | | 0.01947 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116481 -389.62555 -389.62555 23.004673 6.7409044 -14.777594 77.050708 -389.62555 0 116500 -389.62559 -389.62559 -13.63602 -28.350264 1.162677 -13.720473 -389.62559 0 116600 -389.6256 -389.6256 -0.037760105 -0.080902677 0.13576382 -0.16814146 -389.6256 0 116700 -389.6256 -389.6256 0.070980465 0.057969828 0.13602138 0.018950188 -389.6256 0 116800 -389.6256 -389.6256 0.037307936 -0.024426805 0.018008735 0.11834188 -389.6256 0 116900 -389.6256 -389.6256 0.0030121055 -0.00016847374 0.0056649327 0.0035398575 -389.6256 0 117000 -389.6256 -389.6256 6.0206606e-06 2.2182585e-05 2.3300643e-05 -2.7421246e-05 -389.6256 0 117100 -389.6256 -389.6256 -4.3721129e-06 -3.9310227e-06 -4.0127942e-06 -5.1725219e-06 -389.6256 0 117200 -389.6256 -389.6256 -4.1967918e-08 -6.0126374e-08 2.5069079e-08 -9.0846459e-08 -389.6256 0 117300 -389.6256 -389.6256 6.7578781e-10 3.5164963e-09 -3.7586013e-09 2.2694684e-09 -389.6256 0 117400 -389.6256 -389.6256 -6.7196608e-10 -6.407503e-09 -2.7160651e-09 7.1076698e-09 -389.6256 0 117401 -389.6256 -389.6256 7.5229181e-09 7.498881e-09 7.1394439e-09 7.9304293e-09 -389.6256 0 Loop time of 0.722465 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625551537 -389.625603584 -389.625603584 Force two-norm initial, final = 0.0954752 1.5878e-11 Force max component initial, final = 0.091466 9.41362e-12 Final line search alpha, max atom move = 1 9.41362e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6121 | 0.6121 | 0.6121 | 0.0 | 84.72 Neigh | 0.0079601 | 0.0079601 | 0.0079601 | 0.0 | 1.10 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 3.17 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.14 Other | | 0.07829 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117401 -389.60426 -389.60426 51.162446 -68.388441 83.346302 138.52948 -389.60426 0 117500 -389.60446 -389.60446 -0.97475757 0.35524241 -2.0099896 -1.2695256 -389.60446 0 117600 -389.60446 -389.60446 0.029619531 -0.19617928 0.092448301 0.19258957 -389.60446 0 117700 -389.60446 -389.60446 -0.0014289544 -0.0017525247 -0.0016093472 -0.00092499121 -389.60446 0 117800 -389.60446 -389.60446 2.8094118e-06 -1.7168568e-05 2.6143475e-05 -5.466713e-07 -389.60446 0 117900 -389.60446 -389.60446 2.5732741e-09 -3.1197395e-07 1.9554443e-07 1.2414934e-07 -389.60446 0 118000 -389.60446 -389.60446 5.4396413e-09 3.6130125e-09 9.0972006e-09 3.6087108e-09 -389.60446 0 118047 -389.60446 -389.60446 3.5818424e-10 -5.3673572e-10 8.3168554e-10 7.7960291e-10 -389.60446 0 Loop time of 0.529476 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 = -389.604262227 -389.604464946 -389.604464946 Force two-norm initial, final = 0.212751 2.40096e-12 Force max component initial, final = 0.164452 9.87313e-13 Final line search alpha, max atom move = 1 9.87313e-13 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44142 | 0.44142 | 0.44142 | 0.0 | 83.37 Neigh | 0.013404 | 0.013404 | 0.013404 | 0.0 | 2.53 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 3.21 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.13 Other | | 0.05683 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 118047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118047 -389.57123 -389.57123 50.156962 -120.89591 67.534637 203.83216 -389.57123 0 118100 -389.5716 -389.5716 0.83150147 -11.999153 -0.96378899 15.457446 -389.5716 0 118200 -389.57161 -389.57161 0.58378832 0.69513569 0.27543518 0.7807941 -389.57161 0 118300 -389.57161 -389.57161 -0.022566788 0.070887418 -0.16068247 0.022094692 -389.57161 0 118400 -389.57161 -389.57161 -0.051471707 -0.33699289 -0.42076316 0.60334093 -389.57161 0 118500 -389.57161 -389.57161 -0.0012341125 -0.024133439 0.013100825 0.0073302765 -389.57161 0 118600 -389.57161 -389.57161 -0.0017850093 -0.0035377603 -0.00080050368 -0.0010167639 -389.57161 0 118700 -389.57161 -389.57161 -0.0033520994 -0.005235364 -0.002261583 -0.0025593512 -389.57161 0 118756 -389.57161 -389.57161 -2.6246765e-07 -2.9361069e-05 -2.212225e-05 5.0695916e-05 -389.57161 0 Loop time of 0.581336 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571233001 -389.571610493 -389.571610493 Force two-norm initial, final = 0.298028 3.14753e-07 Force max component initial, final = 0.241989 6.68607e-08 Final line search alpha, max atom move = 1 6.68607e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48208 | 0.48208 | 0.48208 | 0.0 | 82.93 Neigh | 0.018434 | 0.018434 | 0.018434 | 0.0 | 3.17 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 3.26 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.14 Other | | 0.06095 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 118756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118756 -389.53285 -389.53285 -8.9969529 -204.62584 14.184919 163.45006 -389.53285 0 118800 -389.53314 -389.53314 -1.602992 -4.55675 -5.2358731 4.9836472 -389.53314 0 118900 -389.53316 -389.53316 -2.7614797 -4.7045933 -0.51143534 -3.0684103 -389.53316 0 119000 -389.53316 -389.53316 -1.4356969 -1.567715 -0.27439042 -2.4649853 -389.53316 0 119100 -389.53316 -389.53316 -0.86981667 -0.19569532 -1.949952 -0.46380269 -389.53316 0 119200 -389.53316 -389.53316 -0.0045656434 -0.018750942 0.010366296 -0.0053122838 -389.53316 0 119300 -389.53316 -389.53316 -0.00068434157 -0.00088179774 -0.00062718677 -0.0005440402 -389.53316 0 119358 -389.53316 -389.53316 -0.001136012 -0.0010607686 -0.0013189468 -0.0010283205 -389.53316 0 Loop time of 0.500355 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 = -389.532848415 -389.533159738 -389.533159738 Force two-norm initial, final = 0.314958 3.00277e-06 Force max component initial, final = 0.242947 1.56596e-06 Final line search alpha, max atom move = 1 1.56596e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41299 | 0.41299 | 0.41299 | 0.0 | 82.54 Neigh | 0.018149 | 0.018149 | 0.018149 | 0.0 | 3.63 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.22 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.14 Other | | 0.05229 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 119358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119358 -389.49374 -389.49374 -66.343872 -231.29444 -34.536438 66.799262 -389.49374 0 119400 -389.49385 -389.49385 1.4529618 1.1841345 1.8478188 1.3269321 -389.49385 0 119500 -389.49385 -389.49385 -0.15548741 0.14938398 -0.38353879 -0.23230743 -389.49385 0 119600 -389.49385 -389.49385 -0.72180528 -0.38608338 -1.2446113 -0.53472113 -389.49385 0 119700 -389.49385 -389.49385 -0.13844771 -0.31983406 0.076681873 -0.17219095 -389.49385 0 119800 -389.49385 -389.49385 0.0066476639 -0.093760092 0.052476499 0.061226584 -389.49385 0 119900 -389.49385 -389.49385 -1.4574447e-05 0.00017361691 -0.00054113293 0.00032379267 -389.49385 0 120000 -389.49385 -389.49385 -9.4441707e-08 5.1025359e-06 4.2580977e-05 -4.7966838e-05 -389.49385 0 120100 -389.49385 -389.49385 -4.2800457e-06 -4.2226474e-06 -4.531595e-06 -4.0858948e-06 -389.49385 0 120200 -389.49385 -389.49385 -5.2098276e-10 8.9960813e-09 -2.9874371e-08 1.9315341e-08 -389.49385 0 120254 -389.49385 -389.49385 5.2582177e-09 5.7376944e-09 5.0274597e-09 5.009499e-09 -389.49385 0 Loop time of 0.731192 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 = -389.493735091 -389.493852923 -389.493852923 Force two-norm initial, final = 0.290592 1.15058e-11 Force max component initial, final = 0.274615 6.81351e-12 Final line search alpha, max atom move = 1 6.81351e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62002 | 0.62002 | 0.62002 | 0.0 | 84.80 Neigh | 0.0090523 | 0.0090523 | 0.0090523 | 0.0 | 1.24 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.11 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.13 Other | | 0.07824 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 120254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120254 -389.45701 -389.45701 -14.243006 -123.25153 -33.042167 113.56468 -389.45701 0 120300 -389.45717 -389.45717 -16.876662 -24.8535 -3.5556149 -22.22087 -389.45717 0 120400 -389.45717 -389.45717 -0.31325302 -0.26901349 -0.34591275 -0.32483281 -389.45717 0 120500 -389.45717 -389.45717 -0.024361542 -0.1085535 -0.093738631 0.1292075 -389.45717 0 120600 -389.45717 -389.45717 -0.0062419915 -0.019548196 -9.1868249e-05 0.00091409001 -389.45717 0 120700 -389.45717 -389.45717 0.00012200427 -0.001007561 0.0010967476 0.00027682616 -389.45717 0 120800 -389.45717 -389.45717 6.0077441e-06 1.7674664e-05 -5.6133101e-08 4.0470089e-07 -389.45717 0 120900 -389.45717 -389.45717 -2.129139e-06 -2.6960112e-06 -1.0005072e-06 -2.6908987e-06 -389.45717 0 120926 -389.45717 -389.45717 1.5834111e-08 4.1510477e-09 1.1670443e-09 4.2184241e-08 -389.45717 0 Loop time of 0.556852 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457011228 -389.457174081 -389.457174081 Force two-norm initial, final = 0.206605 8.56317e-11 Force max component initial, final = 0.146326 5.00729e-11 Final line search alpha, max atom move = 1 5.00729e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46838 | 0.46838 | 0.46838 | 0.0 | 84.11 Neigh | 0.010632 | 0.010632 | 0.010632 | 0.0 | 1.91 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 3.16 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.13 Other | | 0.05938 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 120926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120926 -389.42734 -389.42734 78.906664 86.705778 -16.824012 166.83822 -389.42734 0 121000 -389.4276 -389.4276 1.7761374 4.1407724 -4.8115725 5.9992122 -389.4276 0 121100 -389.42761 -389.42761 0.74662923 0.67113644 0.89155412 0.67719713 -389.42761 0 121200 -389.42761 -389.42761 0.091087137 0.016878712 0.18014244 0.076240264 -389.42761 0 121300 -389.42761 -389.42761 -0.01302789 -0.13616007 0.21259584 -0.11551945 -389.42761 0 121400 -389.42761 -389.42761 -0.007610714 -0.0086889624 -0.0047367386 -0.0094064411 -389.42761 0 121440 -389.42761 -389.42761 -5.2281077e-05 0.00012218157 0.00031775068 -0.00059677548 -389.42761 0 Loop time of 0.440282 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427337934 -389.427608821 -389.427608821 Force two-norm initial, final = 0.229227 9.33492e-07 Force max component initial, final = 0.198073 7.08474e-07 Final line search alpha, max atom move = 1 7.08474e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36813 | 0.36813 | 0.36813 | 0.0 | 83.61 Neigh | 0.010448 | 0.010448 | 0.010448 | 0.0 | 2.37 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 3.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04712 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 121440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121440 -389.40823 -389.40823 82.018619 119.03714 -20.759393 147.77811 -389.40823 0 121500 -389.4084 -389.4084 -7.4443979 -5.2300826 -13.905309 -3.1978024 -389.4084 0 121600 -389.4084 -389.4084 -0.66908656 -0.73013674 -1.2849344 0.0078114622 -389.4084 0 121700 -389.4084 -389.4084 -0.058555029 -0.061561553 -0.057124128 -0.056979407 -389.4084 0 121800 -389.4084 -389.4084 -4.9020658e-05 -0.00039978308 0.00042664121 -0.0001739201 -389.4084 0 121900 -389.4084 -389.4084 3.7681796e-07 3.8836074e-07 3.4643661e-07 3.9565651e-07 -389.4084 0 122000 -389.4084 -389.4084 1.3017764e-09 -1.255155e-08 5.220183e-09 1.1236696e-08 -389.4084 0 122019 -389.4084 -389.4084 4.601606e-09 -1.1481459e-08 2.1831607e-08 3.4546704e-09 -389.4084 0 Loop time of 0.490168 on 1 procs for 579 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408233268 -389.408404188 -389.408404188 Force two-norm initial, final = 0.229095 3.05978e-11 Force max component initial, final = 0.175465 2.59285e-11 Final line search alpha, max atom move = 1 2.59285e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41271 | 0.41271 | 0.41271 | 0.0 | 84.20 Neigh | 0.0076475 | 0.0076475 | 0.0076475 | 0.0 | 1.56 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 3.17 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.14 Other | | 0.05344 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 122019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122019 -389.39484 -389.39484 36.38951 15.267953 -20.140514 114.04109 -389.39484 0 122100 -389.39491 -389.39491 5.0298347 6.721784 1.7763068 6.5914133 -389.39491 0 122200 -389.39491 -389.39491 -0.15629313 -0.048533299 -0.38132307 -0.039023033 -389.39491 0 122300 -389.39491 -389.39491 0.16151871 -0.004056687 0.19553612 0.29307668 -389.39491 0 122400 -389.39491 -389.39491 0.00047184066 0.28760031 -0.22412257 -0.062062215 -389.39491 0 122500 -389.39491 -389.39491 -7.3661231e-05 0.0024256257 -0.0046564645 0.0020098552 -389.39491 0 122600 -389.39491 -389.39491 -0.0010282124 -0.0029867795 0.00057915615 -0.00067701394 -389.39491 0 122627 -389.39491 -389.39491 2.4174159e-05 0.00036805644 -0.00028745536 -8.0786036e-06 -389.39491 0 Loop time of 0.507534 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 = -389.394842448 -389.394914436 -389.394914436 Force two-norm initial, final = 0.139702 9.27705e-07 Force max component initial, final = 0.135422 4.37082e-07 Final line search alpha, max atom move = 1 4.37082e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42574 | 0.42574 | 0.42574 | 0.0 | 83.88 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 2.02 Comm | 0.016343 | 0.016343 | 0.016343 | 0.0 | 3.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.13 Other | | 0.0544 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 122627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122627 -389.38256 -389.38256 20.352506 -36.392722 -4.8642062 102.31445 -389.38256 0 122700 -389.38262 -389.38262 -0.44683396 -0.49818714 -0.17495113 -0.66736362 -389.38262 0 122800 -389.38262 -389.38262 0.0053924848 -0.0010916159 0.026597131 -0.0093280607 -389.38262 0 122900 -389.38262 -389.38262 0.0050590836 0.031205159 -0.011203087 -0.0048248205 -389.38262 0 123000 -389.38262 -389.38262 0.00061625279 -0.023420222 0.0041035993 0.021165381 -389.38262 0 123100 -389.38262 -389.38262 0.00071140487 0.00069457352 0.00030309096 0.0011365501 -389.38262 0 123200 -389.38262 -389.38262 4.3554094e-08 -1.3048145e-07 2.2834632e-07 3.2797415e-08 -389.38262 0 123300 -389.38262 -389.38262 2.9427359e-08 3.5044487e-08 2.5688363e-08 2.7549227e-08 -389.38262 0 123400 -389.38262 -389.38262 -9.4201178e-09 -1.0418455e-08 -7.3828528e-09 -1.0459045e-08 -389.38262 0 123448 -389.38262 -389.38262 -1.484124e-09 -1.6091628e-09 -1.8187835e-09 -1.0244257e-09 -389.38262 0 Loop time of 0.691296 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 = -389.38256298 -389.382616447 -389.382616447 Force two-norm initial, final = 0.129656 4.1238e-12 Force max component initial, final = 0.121503 2.16004e-12 Final line search alpha, max atom move = 1 2.16004e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58578 | 0.58578 | 0.58578 | 0.0 | 84.74 Neigh | 0.0075314 | 0.0075314 | 0.0075314 | 0.0 | 1.09 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 3.15 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.14 Other | | 0.07506 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 123448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123448 -389.37647 -389.37647 -21.605154 -130.87396 -3.1672883 69.225785 -389.37647 0 123500 -389.37652 -389.37652 -0.33837396 -0.35568038 0.17959909 -0.83904059 -389.37652 0 123600 -389.37652 -389.37652 -0.00024482415 0.40201621 -0.36695182 -0.035798856 -389.37652 0 123700 -389.37652 -389.37652 -0.04428745 -0.024875583 -0.033417786 -0.074568982 -389.37652 0 123800 -389.37652 -389.37652 3.5712381e-05 2.2589096e-05 0.00020378863 -0.00011924058 -389.37652 0 123900 -389.37652 -389.37652 1.0877441e-06 3.5047461e-07 1.2023691e-06 1.7103886e-06 -389.37652 0 123986 -389.37652 -389.37652 -1.9093622e-09 -1.0177605e-08 -3.4760934e-09 7.9256121e-09 -389.37652 0 Loop time of 0.428266 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376470376 -389.376519099 -389.376519099 Force two-norm initial, final = 0.176707 2.39584e-11 Force max component initial, final = 0.155424 1.20886e-11 Final line search alpha, max atom move = 1 1.20886e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36346 | 0.36346 | 0.36346 | 0.0 | 84.87 Neigh | 0.0052161 | 0.0052161 | 0.0052161 | 0.0 | 1.22 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 3.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.14 Other | | 0.04544 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 123986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123986 -389.38071 -389.38071 -10.9054 -97.920923 -1.9864212 67.191144 -389.38071 0 124000 -389.38077 -389.38077 3.8512579 11.709621 0.37185849 -0.52770585 -389.38077 0 124100 -389.38078 -389.38078 0.060167869 0.36567331 -0.18509675 -7.2953646e-05 -389.38078 0 124200 -389.38078 -389.38078 0.069514169 0.13266601 -0.017510356 0.093386858 -389.38078 0 124299 -389.38078 -389.38078 -0.002287371 0.0020159662 -0.0063985277 -0.0024795515 -389.38078 0 Loop time of 0.261818 on 1 procs for 313 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 = -389.380712655 -389.380780526 -389.380780526 Force two-norm initial, final = 0.143802 2.32526e-05 Force max component initial, final = 0.116287 7.59848e-06 Final line search alpha, max atom move = 1 7.59848e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2183 | 0.2183 | 0.2183 | 0.0 | 83.38 Neigh | 0.0072954 | 0.0072954 | 0.0072954 | 0.0 | 2.79 Comm | 0.0083137 | 0.0083137 | 0.0083137 | 0.0 | 3.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.14 Other | | 0.02749 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 124299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124299 -389.39242 -389.39242 81.858795 105.88938 13.553011 126.134 -389.39242 0 124300 -389.39243 -389.39243 -25.68441 -11.445385 -70.32269 4.7148449 -389.39243 0 124400 -389.39251 -389.39251 0.41318674 -0.033511043 1.2942427 -0.021171471 -389.39251 0 124500 -389.39251 -389.39251 0.37869556 0.060520388 0.45081464 0.62475166 -389.39251 0 124600 -389.39251 -389.39251 0.10399672 0.2169997 0.043447402 0.051543068 -389.39251 0 124700 -389.39251 -389.39251 -0.0010544567 -0.0060001228 -0.00077872611 0.0036154788 -389.39251 0 124800 -389.39251 -389.39251 -0.0085365018 -0.0074371226 -0.0099259981 -0.0082463846 -389.39251 0 124900 -389.39251 -389.39251 0.0046750466 0.0040822546 0.0051438626 0.0047990227 -389.39251 0 124936 -389.39251 -389.39251 -7.0565996e-06 -0.00086162337 0.00045103775 0.00038941583 -389.39251 0 Loop time of 0.518771 on 1 procs for 637 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 = -389.392418071 -389.392510227 -389.392510227 Force two-norm initial, final = 0.197459 1.25937e-06 Force max component initial, final = 0.149791 1.02326e-06 Final line search alpha, max atom move = 1 1.02326e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43205 | 0.43205 | 0.43205 | 0.0 | 83.28 Neigh | 0.015343 | 0.015343 | 0.015343 | 0.0 | 2.96 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.12 Other | | 0.05398 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 124936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124936 -389.40803 -389.40803 138.32854 208.89084 16.227528 189.86724 -389.40803 0 125000 -389.40822 -389.40822 4.8107732 0.3099152 10.450126 3.6722784 -389.40822 0 125100 -389.40824 -389.40824 0.62461076 0.44600349 1.2418016 0.18602718 -389.40824 0 125200 -389.40824 -389.40824 0.5476473 0.79243275 -0.021897342 0.87240651 -389.40824 0 125300 -389.40824 -389.40824 -0.11495947 -0.24245216 -0.1112594 0.0088331399 -389.40824 0 125400 -389.40824 -389.40824 0.0014037195 0.0019940169 -0.0030921968 0.0053093383 -389.40824 0 125484 -389.40824 -389.40824 -0.00014611883 0.00061997051 -0.0069913076 0.0059329806 -389.40824 0 Loop time of 0.473489 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40802574 -389.408240972 -389.408240972 Force two-norm initial, final = 0.336617 1.09437e-05 Force max component initial, final = 0.248097 8.30628e-06 Final line search alpha, max atom move = 1 8.30628e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39895 | 0.39895 | 0.39895 | 0.0 | 84.26 Neigh | 0.0074668 | 0.0074668 | 0.0074668 | 0.0 | 1.58 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 3.14 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.14 Other | | 0.05143 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 125484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125484 -389.42525 -389.42525 149.42318 176.78613 23.272456 248.21095 -389.42525 0 125500 -389.42548 -389.42548 -20.449074 -43.269552 -35.202735 17.125065 -389.42548 0 125600 -389.42564 -389.42564 0.56192614 0.4141995 0.92800377 0.34357515 -389.42564 0 125700 -389.42564 -389.42564 -0.42332312 -0.55354429 -0.92726678 0.2108417 -389.42564 0 125800 -389.42564 -389.42564 -0.68048983 -1.1477994 -0.52250212 -0.37116792 -389.42564 0 125900 -389.42564 -389.42564 0.255562 0.1634059 0.32100157 0.28227854 -389.42564 0 126000 -389.42564 -389.42564 0.061671042 0.034743604 0.14742804 0.002841486 -389.42564 0 126100 -389.42564 -389.42564 0.027927501 0.047689101 -0.0051837748 0.041277177 -389.42564 0 126200 -389.42564 -389.42564 0.00022158129 0.008008325 -0.0034990234 -0.0038445577 -389.42564 0 126225 -389.42564 -389.42564 -0.059301251 -0.066393946 -0.056518219 -0.054991588 -389.42564 0 Loop time of 0.628974 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425245864 -389.42563734 -389.42563734 Force two-norm initial, final = 0.364241 0.000122569 Force max component initial, final = 0.294855 7.88807e-05 Final line search alpha, max atom move = 1 7.88807e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51696 | 0.51696 | 0.51696 | 0.0 | 82.19 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 3.94 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 3.22 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.13 Other | | 0.06601 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 126225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126225 -389.44183 -389.44183 140.31004 104.57056 26.696374 289.66318 -389.44183 0 126300 -389.44258 -389.44258 5.1740174 7.7708094 12.672792 -4.9215496 -389.44258 0 126400 -389.44265 -389.44265 1.0617475 1.728065 -0.82362689 2.2808043 -389.44265 0 126500 -389.44265 -389.44265 0.71852551 1.3298994 -0.17266698 0.99834411 -389.44265 0 126600 -389.44265 -389.44265 0.17295469 0.25185959 0.41867751 -0.15167304 -389.44265 0 126700 -389.44265 -389.44265 -0.053569874 -0.011169051 -0.080932746 -0.068607824 -389.44265 0 126800 -389.44265 -389.44265 -0.0049335866 -0.003621202 -0.0084092462 -0.0027703114 -389.44265 0 126900 -389.44265 -389.44265 -0.00048485575 -0.0016614744 0.00020559053 1.3165703e-06 -389.44265 0 127000 -389.44265 -389.44265 -2.5505492e-05 -2.8324826e-05 -2.4116057e-05 -2.4075593e-05 -389.44265 0 127100 -389.44265 -389.44265 1.0122392e-07 -9.3974436e-09 8.933573e-08 2.2373346e-07 -389.44265 0 127180 -389.44265 -389.44265 -9.4022472e-09 -4.3740858e-09 -1.560004e-08 -8.2326152e-09 -389.44265 0 Loop time of 0.80055 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441829965 -389.442651683 -389.442651683 Force two-norm initial, final = 0.368813 2.32555e-11 Force max component initial, final = 0.34418 1.85456e-11 Final line search alpha, max atom move = 1 1.85456e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65572 | 0.65572 | 0.65572 | 0.0 | 81.91 Neigh | 0.032866 | 0.032866 | 0.032866 | 0.0 | 4.11 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 3.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.13 Other | | 0.08473 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 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 : 127180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127180 -389.45532 -389.45532 -24.283414 -25.50629 4.3060854 -51.650036 -389.45532 0 127200 -389.45536 -389.45536 -2.2999642 -0.87128399 -1.1893178 -4.8392908 -389.45536 0 127300 -389.45537 -389.45537 -0.14081383 -0.17380373 -0.11125336 -0.1373844 -389.45537 0 127400 -389.45537 -389.45537 0.015038018 0.015207008 0.016009866 0.01389718 -389.45537 0 127500 -389.45537 -389.45537 3.8579608e-06 -3.0488211e-06 3.4352301e-05 -1.9729597e-05 -389.45537 0 127600 -389.45537 -389.45537 -1.8235292e-06 -1.8498775e-06 -1.9351475e-06 -1.6855627e-06 -389.45537 0 127636 -389.45537 -389.45537 5.5554579e-08 1.2412525e-07 2.9591739e-09 3.9579318e-08 -389.45537 0 Loop time of 0.380834 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455315014 -389.455374024 -389.455374024 Force two-norm initial, final = 0.071327 2.02813e-10 Force max component initial, final = 0.0613917 1.47528e-10 Final line search alpha, max atom move = 1 1.47528e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3153 | 0.3153 | 0.3153 | 0.0 | 82.79 Neigh | 0.011752 | 0.011752 | 0.011752 | 0.0 | 3.09 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.20 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.14 Other | | 0.04098 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 127636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127636 -389.45863 -389.45863 13.817043 -0.93633347 11.426012 30.96145 -389.45863 0 127700 -389.45864 -389.45864 0.21781174 0.24893685 0.19995252 0.20454585 -389.45864 0 127800 -389.45864 -389.45864 0.020594857 0.015542964 0.026567538 0.019674069 -389.45864 0 127900 -389.45864 -389.45864 0.0024927376 0.0042733067 0.00073516629 0.0024697398 -389.45864 0 127982 -389.45864 -389.45864 6.1139651e-05 3.2932885e-05 9.6816391e-05 5.3669678e-05 -389.45864 0 Loop time of 0.283659 on 1 procs for 346 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458631825 -389.458638299 -389.458638299 Force two-norm initial, final = 0.0394502 4.65564e-07 Force max component initial, final = 0.0367987 1.15073e-07 Final line search alpha, max atom move = 1 1.15073e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23891 | 0.23891 | 0.23891 | 0.0 | 84.22 Neigh | 0.004595 | 0.004595 | 0.004595 | 0.0 | 1.62 Comm | 0.0090468 | 0.0090468 | 0.0090468 | 0.0 | 3.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.13 Other | | 0.0307 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127982 -389.44637 -389.44637 -164.38856 -124.89466 -20.809867 -347.46115 -389.44637 0 128000 -389.44692 -389.44692 70.335341 78.127562 107.1352 25.743259 -389.44692 0 128100 -389.44724 -389.44724 -2.6909321 -3.655929 -4.9642561 0.54738885 -389.44724 0 128200 -389.44726 -389.44726 -0.043921951 0.035977822 -0.20110069 0.033357009 -389.44726 0 128300 -389.44726 -389.44726 0.1943032 0.14961722 0.24235175 0.19094063 -389.44726 0 128400 -389.44727 -389.44727 -0.0010889029 -0.10936057 -0.035109232 0.1412031 -389.44727 0 128500 -389.44727 -389.44727 -0.013402958 -0.015441516 -0.013500511 -0.011266846 -389.44727 0 128600 -389.44727 -389.44727 -0.00026146851 -0.00031336835 -0.00025721761 -0.00021381957 -389.44727 0 128641 -389.44727 -389.44727 4.0219814e-07 7.1222924e-07 -3.1798128e-07 8.1234645e-07 -389.44727 0 Loop time of 0.603659 on 1 procs for 659 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 = -389.446370454 -389.447265023 -389.447265023 Force two-norm initial, final = 0.441393 7.67093e-09 Force max component initial, final = 0.412981 1.74191e-09 Final line search alpha, max atom move = 1 1.74191e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47563 | 0.47563 | 0.47563 | 0.0 | 78.79 Neigh | 0.045698 | 0.045698 | 0.045698 | 0.0 | 7.57 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 3.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.06107 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128641 -389.41484 -389.41484 -129.06707 -139.7333 -25.624881 -221.84303 -389.41484 0 128700 -389.41509 -389.41509 -4.9314549 14.726878 -19.386002 -10.135241 -389.41509 0 128800 -389.41513 -389.41513 -0.24160846 -0.28613454 -0.15764093 -0.28104991 -389.41513 0 128900 -389.41513 -389.41513 0.0023837607 -0.055096285 0.24996025 -0.18771268 -389.41513 0 129000 -389.41513 -389.41513 -0.00050666907 -3.6044132e-05 -0.0011960837 -0.00028787941 -389.41513 0 129100 -389.41513 -389.41513 5.5938771e-08 -5.6669376e-07 -6.5023496e-06 7.2368596e-06 -389.41513 0 129200 -389.41513 -389.41513 -7.2561731e-10 7.9439446e-08 -5.842941e-08 -2.3186889e-08 -389.41513 0 129286 -389.41513 -389.41513 -6.4495652e-09 -1.2290155e-08 -8.3076366e-09 1.2490964e-09 -389.41513 0 Loop time of 0.535156 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 = -389.414838961 -389.415127535 -389.415127535 Force two-norm initial, final = 0.314861 1.89384e-11 Force max component initial, final = 0.263591 1.46009e-11 Final line search alpha, max atom move = 1 1.46009e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44362 | 0.44362 | 0.44362 | 0.0 | 82.89 Neigh | 0.017643 | 0.017643 | 0.017643 | 0.0 | 3.30 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 3.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05593 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 129286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129286 -389.3541 -389.3541 12.087743 -71.727587 -27.725912 135.71673 -389.3541 0 129300 -389.35502 -389.35502 33.636618 14.909744 20.369476 65.630634 -389.35502 0 129400 -389.35508 -389.35508 -0.69051942 -0.27835883 0.39120257 -2.184402 -389.35508 0 129500 -389.35508 -389.35508 0.017404173 0.012699587 0.040929476 -0.0014165436 -389.35508 0 129600 -389.35508 -389.35508 0.0037132603 0.0035208598 0.0039046491 0.0037142719 -389.35508 0 129666 -389.35508 -389.35508 0.00041464881 0.00041866751 0.0004077234 0.00041755551 -389.35508 0 Loop time of 0.331367 on 1 procs for 380 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354096874 -389.355082928 -389.355082928 Force two-norm initial, final = 0.221641 8.88261e-07 Force max component initial, final = 0.161226 4.97462e-07 Final line search alpha, max atom move = 1 4.97462e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27271 | 0.27271 | 0.27271 | 0.0 | 82.30 Neigh | 0.012347 | 0.012347 | 0.012347 | 0.0 | 3.73 Comm | 0.010732 | 0.010732 | 0.010732 | 0.0 | 3.24 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.13 Other | | 0.03506 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 129666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129666 -389.26535 -389.26535 158.23141 26.061688 0.30362893 448.32892 -389.26535 0 129700 -389.26872 -389.26872 -33.511618 -26.715214 -26.536289 -47.283351 -389.26872 0 129800 -389.26892 -389.26892 0.17300695 -0.35638978 1.0504646 -0.175054 -389.26892 0 129900 -389.26893 -389.26893 1.1926922 0.48862318 1.5308089 1.5586445 -389.26893 0 130000 -389.26893 -389.26893 0.5107853 1.0361758 0.61307532 -0.11689525 -389.26893 0 130100 -389.26893 -389.26893 -0.00037775644 0.0033659447 -0.004759466 0.00026025201 -389.26893 0 130174 -389.26893 -389.26893 0.00097509022 -0.00020912034 0.00098582781 0.0021485632 -389.26893 0 Loop time of 0.445758 on 1 procs for 508 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26535248 -389.268926372 -389.268926372 Force two-norm initial, final = 0.575843 4.75908e-06 Force max component initial, final = 0.532617 2.55208e-06 Final line search alpha, max atom move = 1 2.55208e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35316 | 0.35316 | 0.35316 | 0.0 | 79.23 Neigh | 0.031756 | 0.031756 | 0.031756 | 0.0 | 7.12 Comm | 0.01524 | 0.01524 | 0.01524 | 0.0 | 3.42 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.13 Other | | 0.04494 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 130174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130174 -389.15935 -389.15935 297.70515 149.05294 54.589226 689.47328 -389.15935 0 130200 -389.16561 -389.16561 -77.276433 -98.818063 -72.779954 -60.231282 -389.16561 0 130300 -389.16615 -389.16615 -5.7047798 -5.6070982 -9.2160845 -2.2911567 -389.16615 0 130400 -389.16616 -389.16616 -1.808576 -2.5902357 -1.0501674 -1.785325 -389.16616 0 130500 -389.16616 -389.16616 -1.522643 -1.2797325 -1.0667889 -2.2214077 -389.16616 0 130600 -389.16616 -389.16616 0.0025030381 0.018459595 0.052315534 -0.063266015 -389.16616 0 130700 -389.16616 -389.16616 -0.10865041 -0.098806054 -0.10956722 -0.11757795 -389.16616 0 130800 -389.16616 -389.16616 0.071666335 0.018690157 0.12025354 0.076055311 -389.16616 0 130900 -389.16616 -389.16616 0.0039213318 0.0024857923 0.0050513169 0.0042268862 -389.16616 0 131000 -389.16616 -389.16616 0.0004342088 0.00051217084 0.00040218717 0.0003882684 -389.16616 0 131100 -389.16616 -389.16616 7.6692603e-09 1.7986887e-08 -3.0995848e-08 3.6016742e-08 -389.16616 0 131172 -389.16616 -389.16616 2.2851438e-09 6.4555346e-09 1.3419431e-08 -1.3019534e-08 -389.16616 0 Loop time of 0.835704 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159350415 -389.166159585 -389.166159585 Force two-norm initial, final = 0.88916 3.20557e-11 Force max component initial, final = 0.819305 1.59528e-11 Final line search alpha, max atom move = 1 1.59528e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68395 | 0.68395 | 0.68395 | 0.0 | 81.84 Neigh | 0.037361 | 0.037361 | 0.037361 | 0.0 | 4.47 Comm | 0.02715 | 0.02715 | 0.02715 | 0.0 | 3.25 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.12 Other | | 0.08602 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 89 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 : 131172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131172 -389.04864 -389.04864 398.31862 240.77045 113.29241 840.893 -389.04864 0 131200 -389.05678 -389.05678 -3.9559412 -15.363963 37.720475 -34.224336 -389.05678 0 131300 -389.05721 -389.05721 -7.7978065 5.0060212 -9.7226476 -18.676793 -389.05721 0 131400 -389.05729 -389.05729 -0.59698331 0.58624449 -1.4488137 -0.9283807 -389.05729 0 131500 -389.05729 -389.05729 -0.37848703 -0.50889587 -0.16906444 -0.45750079 -389.05729 0 131600 -389.05729 -389.05729 0.070037406 0.27614272 -0.085369189 0.019338689 -389.05729 0 131700 -389.05729 -389.05729 0.067129505 -0.020425235 0.089074356 0.13273939 -389.05729 0 131800 -389.05729 -389.05729 0.016235814 0.020783306 0.019943112 0.0079810224 -389.05729 0 131900 -389.05729 -389.05729 0.0017702971 0.00052005321 0.0013199636 0.0034708747 -389.05729 0 132000 -389.05729 -389.05729 -0.0019353077 -0.0024412612 -0.0017508248 -0.001613837 -389.05729 0 132100 -389.05729 -389.05729 -3.8630564e-05 -9.0151025e-05 -1.5561547e-05 -1.017912e-05 -389.05729 0 132125 -389.05729 -389.05729 3.4345336e-06 -5.101493e-06 1.3473963e-05 1.9311306e-06 -389.05729 0 Loop time of 0.812529 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048642057 -389.057293656 -389.057293656 Force two-norm initial, final = 1.0986 1.80596e-08 Force max component initial, final = 0.999726 1.60264e-08 Final line search alpha, max atom move = 1 1.60264e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66231 | 0.66231 | 0.66231 | 0.0 | 81.51 Neigh | 0.036949 | 0.036949 | 0.036949 | 0.0 | 4.55 Comm | 0.02674 | 0.02674 | 0.02674 | 0.0 | 3.29 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.13 Other | | 0.08528 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 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 : 132125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132125 -388.93658 -388.93658 390.59469 247.1648 95.568095 829.05119 -388.93658 0 132200 -388.94527 -388.94527 -24.811893 -18.7271 -41.365546 -14.343034 -388.94527 0 132300 -388.94539 -388.94539 0.82531325 0.2237509 0.51694644 1.7352424 -388.94539 0 132400 -388.94539 -388.94539 -0.51070729 -0.26821566 -0.15501828 -1.1088879 -388.94539 0 132500 -388.94539 -388.94539 0.0067760568 0.013229832 0.0022962843 0.0048020538 -388.94539 0 132600 -388.94539 -388.94539 0.00019758042 0.00023711368 0.00021122849 0.0001443991 -388.94539 0 132700 -388.94539 -388.94539 4.4994304e-07 4.7360139e-07 4.0456594e-07 4.7166178e-07 -388.94539 0 132800 -388.94539 -388.94539 4.7480176e-08 4.6768864e-08 3.7638278e-08 5.8033386e-08 -388.94539 0 132823 -388.94539 -388.94539 2.0936885e-09 3.710482e-10 3.5567271e-09 2.3532902e-09 -388.94539 0 Loop time of 0.606764 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 = -388.936584711 -388.945390821 -388.945390821 Force two-norm initial, final = 1.08774 8.09491e-12 Force max component initial, final = 0.986185 4.23295e-12 Final line search alpha, max atom move = 1 4.23295e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48858 | 0.48858 | 0.48858 | 0.0 | 80.52 Neigh | 0.033525 | 0.033525 | 0.033525 | 0.0 | 5.53 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 3.35 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.12 Other | | 0.06346 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 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 : 132823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132823 -388.82865 -388.82865 473.51446 355.56007 154.67049 910.31281 -388.82865 0 132900 -388.83922 -388.83922 7.1123309 8.3260362 8.0533725 4.9575842 -388.83922 0 133000 -388.83935 -388.83935 -0.89585165 -1.0630304 -0.88125332 -0.74327127 -388.83935 0 133100 -388.83935 -388.83935 -0.6309363 -1.5034548 -0.31363036 -0.075723705 -388.83935 0 133200 -388.83935 -388.83935 0.02137506 0.063207645 -7.5725678e-05 0.00099325977 -388.83935 0 133300 -388.83935 -388.83935 -0.19398836 -0.36822589 0.22375054 -0.43748972 -388.83935 0 133400 -388.83935 -388.83935 -0.00026098936 -0.00014561453 0.00027817227 -0.00091552582 -388.83935 0 133500 -388.83935 -388.83935 -4.2473325e-05 -0.00042121135 9.9762193e-05 0.00019402918 -388.83935 0 133600 -388.83935 -388.83935 -5.5119212e-06 -3.9061178e-06 -5.6042366e-06 -7.0254094e-06 -388.83935 0 133700 -388.83935 -388.83935 6.574854e-09 1.0946254e-08 6.8585926e-09 1.9197155e-09 -388.83935 0 133800 -388.83935 -388.83935 -1.9136761e-09 -4.6032717e-09 3.5251303e-09 -4.6628869e-09 -388.83935 0 133894 -388.83935 -388.83935 -4.635762e-09 -1.6541358e-09 -4.2328689e-09 -8.0202814e-09 -388.83935 0 Loop time of 0.90762 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828653084 -388.839351309 -388.839351309 Force two-norm initial, final = 1.22804 1.20917e-11 Force max component initial, final = 1.08346 9.54628e-12 Final line search alpha, max atom move = 1 9.54628e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74013 | 0.74013 | 0.74013 | 0.0 | 81.55 Neigh | 0.041046 | 0.041046 | 0.041046 | 0.0 | 4.52 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 3.30 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.14 Other | | 0.09505 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 133894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133894 -388.73286 -388.73286 455.65152 324.06365 156.5212 886.36971 -388.73286 0 133900 -388.73991 -388.73991 -224.97759 -270.46753 -365.43632 -39.02894 -388.73991 0 134000 -388.74466 -388.74466 -147.45913 -119.01197 -187.17551 -136.18989 -388.74466 0 134100 -388.74479 -388.74479 0.99084355 1.1129791 1.0179433 0.8416083 -388.74479 0 134200 -388.74479 -388.74479 0.71038197 1.1447328 0.66250833 0.32390479 -388.74479 0 134300 -388.74479 -388.74479 0.0050066729 0.10673432 -0.060038582 -0.031675723 -388.74479 0 134400 -388.74479 -388.74479 0.0058941408 0.0047073878 0.0065134233 0.0064616112 -388.74479 0 134500 -388.74479 -388.74479 0.0003129811 0.00048197649 0.00029100747 0.00016595933 -388.74479 0 134548 -388.74479 -388.74479 5.8087731e-06 -6.4580714e-05 0.00014486274 -6.2855707e-05 -388.74479 0 Loop time of 0.579602 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.732862236 -388.744787834 -388.744787834 Force two-norm initial, final = 1.1858 2.03792e-07 Force max component initial, final = 1.05573 1.72689e-07 Final line search alpha, max atom move = 1 1.72689e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46218 | 0.46218 | 0.46218 | 0.0 | 79.74 Neigh | 0.037373 | 0.037373 | 0.037373 | 0.0 | 6.45 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 3.37 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.13 Other | | 0.05963 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134548 -388.65834 -388.65834 462.71197 390.67382 201.21778 796.2443 -388.65834 0 134600 -388.6713 -388.6713 23.728549 -7.3723324 71.82707 6.7309098 -388.6713 0 134700 -388.67266 -388.67266 -21.688128 -15.961508 -17.158492 -31.944385 -388.67266 0 134800 -388.67268 -388.67268 0.99058601 -0.25066349 3.711386 -0.48896451 -388.67268 0 134900 -388.67268 -388.67268 0.056522868 -0.24232013 -0.57717874 0.98906747 -388.67268 0 135000 -388.67268 -388.67268 -0.0033467347 -0.0042043052 -0.0031444661 -0.0026914328 -388.67268 0 135100 -388.67268 -388.67268 5.627473e-05 0.0025486853 -0.0011669811 -0.0012128801 -388.67268 0 135128 -388.67268 -388.67268 -4.0670513e-07 -2.5444709e-05 1.2945332e-05 1.1279262e-05 -388.67268 0 Loop time of 0.513452 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658344176 -388.672683542 -388.672683542 Force two-norm initial, final = 1.12367 1.93806e-07 Force max component initial, final = 0.949234 4.23678e-08 Final line search alpha, max atom move = 1 4.23678e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 78.79 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 7.44 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 3.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.05233 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135128 -388.61654 -388.61654 319.52838 355.97564 97.450856 505.15863 -388.61654 0 135200 -388.62887 -388.62887 34.756962 49.893631 29.943144 24.434112 -388.62887 0 135300 -388.62977 -388.62977 -1.881879 -11.701075 9.902247 -3.8468086 -388.62977 0 135400 -388.62978 -388.62978 -0.31918679 -0.18970017 -0.37589723 -0.39196296 -388.62978 0 135500 -388.62979 -388.62979 -0.59766413 -1.5625791 -0.4394324 0.20901915 -388.62979 0 135600 -388.62979 -388.62979 -0.064190765 -0.054404626 -0.064061955 -0.074105714 -388.62979 0 135700 -388.62979 -388.62979 -0.020487197 -0.022249767 -0.017500356 -0.021711469 -388.62979 0 135800 -388.62979 -388.62979 -0.0087271441 -0.02074019 0.00090520505 -0.0063464475 -388.62979 0 135829 -388.62979 -388.62979 0.0050761082 -0.0096837935 0.010353249 0.014558869 -388.62979 0 Loop time of 0.612332 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616541783 -388.62978656 -388.62978656 Force two-norm initial, final = 0.777054 2.955e-05 Force max component initial, final = 0.60304 1.73737e-05 Final line search alpha, max atom move = 1 1.73737e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47792 | 0.47792 | 0.47792 | 0.0 | 78.05 Neigh | 0.050554 | 0.050554 | 0.050554 | 0.0 | 8.26 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 3.47 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.06174 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135829 -388.59882 -388.59882 335.04915 365.40702 110.64116 529.09927 -388.59882 0 135900 -388.61274 -388.61274 -118.20909 -150.72656 -97.471879 -106.42882 -388.61274 0 136000 -388.61377 -388.61377 -0.70488322 -1.4826475 0.19416058 -0.82616279 -388.61377 0 136100 -388.61379 -388.61379 -0.92280042 -2.0439721 -1.0513379 0.32690873 -388.61379 0 136200 -388.61379 -388.61379 0.0055489887 0.019066202 -0.0052166459 0.0027974098 -388.61379 0 136300 -388.61379 -388.61379 0.098213353 0.35742373 0.15759832 -0.220382 -388.61379 0 136400 -388.61379 -388.61379 -0.053403368 -0.13470745 -0.050454317 0.024951663 -388.61379 0 136500 -388.61379 -388.61379 0.40929479 0.4228897 0.43134571 0.37364896 -388.61379 0 136600 -388.61379 -388.61379 0.17701153 0.19184927 0.17314397 0.16604135 -388.61379 0 136700 -388.61379 -388.61379 0.0013807141 0.0023118481 0.0018568045 -2.6510145e-05 -388.61379 0 136800 -388.61379 -388.61379 0.0024254216 0.0027083172 0.0026447096 0.0019232381 -388.61379 0 136900 -388.61379 -388.61379 0.0005633108 0.00064949037 0.00059087859 0.00044956344 -388.61379 0 137000 -388.61379 -388.61379 9.3340806e-07 2.3109281e-06 1.0567212e-06 -5.6742512e-07 -388.61379 0 137085 -388.61379 -388.61379 -1.1305548e-08 -9.4486022e-09 -1.8016488e-08 -6.4515547e-09 -388.61379 0 Loop time of 1.06286 on 1 procs for 1256 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598815823 -388.613792695 -388.613792695 Force two-norm initial, final = 0.801865 4.08249e-11 Force max component initial, final = 0.632532 2.15903e-11 Final line search alpha, max atom move = 1 2.15903e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86747 | 0.86747 | 0.86747 | 0.0 | 81.62 Neigh | 0.048123 | 0.048123 | 0.048123 | 0.0 | 4.53 Comm | 0.034766 | 0.034766 | 0.034766 | 0.0 | 3.27 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.13 Other | | 0.1109 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137085 -388.61784 -388.61784 493.47126 561.38924 167.83549 751.18906 -388.61784 0 137100 -388.62724 -388.62724 -26.716496 -11.066402 -34.2868 -34.796287 -388.62724 0 137200 -388.63255 -388.63255 -48.397173 -39.685699 -11.065603 -94.440218 -388.63255 0 137300 -388.6334 -388.6334 -4.6749646 -0.573491 -7.9605565 -5.4908464 -388.6334 0 137400 -388.63341 -388.63341 -0.75479998 -1.2347789 -1.0533005 0.023679388 -388.63341 0 137500 -388.63341 -388.63341 0.18458838 0.011133674 0.32890372 0.21372773 -388.63341 0 137600 -388.63341 -388.63341 0.19865698 0.17096194 0.23767011 0.1873389 -388.63341 0 137700 -388.63341 -388.63341 -0.30769119 -0.51296954 -0.11947384 -0.29063018 -388.63341 0 137800 -388.63341 -388.63341 -0.1354302 -0.15685802 -0.09969306 -0.14973953 -388.63341 0 137900 -388.63341 -388.63341 0.00962877 0.0094760248 -0.0019525556 0.021362841 -388.63341 0 138000 -388.63341 -388.63341 -0.014536552 -0.0027353667 0.025580558 -0.066454846 -388.63341 0 138100 -388.63341 -388.63341 0.013885164 -0.00021843841 0.015822075 0.026051856 -388.63341 0 138200 -388.63341 -388.63341 0.001408374 0.0014260555 0.00016850877 0.0026305577 -388.63341 0 138300 -388.63341 -388.63341 1.0859674e-05 -2.0816338e-05 5.5129354e-06 4.7882424e-05 -388.63341 0 138400 -388.63341 -388.63341 2.4458916e-07 5.1326857e-07 9.8023246e-07 -7.5973356e-07 -388.63341 0 138416 -388.63341 -388.63341 -8.1479929e-08 -1.5152508e-07 2.6257558e-07 -3.5549029e-07 -388.63341 0 Loop time of 1.14334 on 1 procs for 1331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617836884 -388.633414026 -388.633414026 Force two-norm initial, final = 1.15519 7.26731e-10 Force max component initial, final = 0.899897 4.25968e-10 Final line search alpha, max atom move = 1 4.25968e-10 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9319 | 0.9319 | 0.9319 | 0.0 | 81.51 Neigh | 0.050165 | 0.050165 | 0.050165 | 0.0 | 4.39 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 3.33 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.13 Other | | 0.1214 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138416 -388.65177 -388.65177 167.71348 195.5913 55.323077 252.22606 -388.65177 0 138500 -388.65298 -388.65298 -4.0496462 -3.9192249 -3.1226353 -5.1070785 -388.65298 0 138600 -388.65301 -388.65301 -0.5330854 -0.55576291 -0.41692138 -0.62657191 -388.65301 0 138700 -388.65301 -388.65301 -0.66986602 -0.72461768 -0.55020723 -0.73477315 -388.65301 0 138800 -388.65301 -388.65301 -0.24813387 0.04725362 -0.58928176 -0.20237348 -388.65301 0 138900 -388.65301 -388.65301 0.00012752498 0.0012999214 -0.0018469629 0.00092961646 -388.65301 0 139000 -388.65301 -388.65301 0.0013440283 0.0014751135 0.0011985423 0.001358429 -388.65301 0 139100 -388.65301 -388.65301 -1.9359346e-06 -3.5657373e-05 1.8688484e-05 1.1161086e-05 -388.65301 0 139182 -388.65301 -388.65301 -5.240072e-08 -1.7927729e-07 1.1724494e-07 -9.5169818e-08 -388.65301 0 Loop time of 0.639188 on 1 procs for 766 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 = -388.651772444 -388.653010946 -388.653010946 Force two-norm initial, final = 0.3948 6.82723e-10 Force max component initial, final = 0.302671 2.15191e-10 Final line search alpha, max atom move = 1 2.15191e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52424 | 0.52424 | 0.52424 | 0.0 | 82.02 Neigh | 0.024246 | 0.024246 | 0.024246 | 0.0 | 3.79 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 3.32 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.13 Other | | 0.06852 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 139182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139182 -388.66332 -388.66332 89.260715 106.03757 30.036161 131.70842 -388.66332 0 139200 -388.66354 -388.66354 2.5067302 -1.0392673 3.9032625 4.6561953 -388.66354 0 139300 -388.66363 -388.66363 0.15485882 -1.1535422 1.3124411 0.30567753 -388.66363 0 139400 -388.66363 -388.66363 -0.17406255 0.40214457 -0.64650394 -0.27782829 -388.66363 0 139500 -388.66363 -388.66363 0.00068836174 -0.00081770206 -0.0013497173 0.0042325046 -388.66363 0 139600 -388.66363 -388.66363 -3.2443827e-06 2.3817352e-05 4.3630945e-05 -7.7181445e-05 -388.66363 0 139700 -388.66363 -388.66363 -4.2430737e-09 -3.9243254e-09 -1.1940869e-08 3.1359734e-09 -388.66363 0 139800 -388.66363 -388.66363 -1.1433013e-08 3.4506034e-09 -1.9908683e-08 -1.7840959e-08 -388.66363 0 139892 -388.66363 -388.66363 -5.1787261e-12 9.6776493e-10 -3.6977087e-09 2.7144076e-09 -388.66363 0 Loop time of 0.596585 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663318338 -388.663625785 -388.663625785 Force two-norm initial, final = 0.209192 9.25868e-12 Force max component initial, final = 0.158117 4.44018e-12 Final line search alpha, max atom move = 1 4.44018e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49246 | 0.49246 | 0.49246 | 0.0 | 82.55 Neigh | 0.018385 | 0.018385 | 0.018385 | 0.0 | 3.08 Comm | 0.01951 | 0.01951 | 0.01951 | 0.0 | 3.27 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.06528 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 139892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139892 -388.6626 -388.6626 -8.9238023 -10.642826 -3.0457481 -13.082833 -388.6626 0 139900 -388.66261 -388.66261 -1.0863674 -2.5910845 0.21986736 -0.88788512 -388.66261 0 140000 -388.66261 -388.66261 -0.002588885 -0.0065528409 -0.0010789348 -0.0001348794 -388.66261 0 140100 -388.66261 -388.66261 -0.00093170352 -0.0010171584 -0.00072090918 -0.001057043 -388.66261 0 140200 -388.66261 -388.66261 -0.00030701946 -0.0002931512 -0.00021783787 -0.00041006931 -388.66261 0 140262 -388.66261 -388.66261 -1.111522e-05 -5.8395674e-06 -1.8708123e-05 -8.797969e-06 -388.66261 0 Loop time of 0.29932 on 1 procs for 370 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.662603802 -388.66260683 -388.66260683 Force two-norm initial, final = 0.0208741 3.39527e-08 Force max component initial, final = 0.0157093 2.24634e-08 Final line search alpha, max atom move = 1 2.24634e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25493 | 0.25493 | 0.25493 | 0.0 | 85.17 Neigh | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.30 Comm | 0.0095429 | 0.0095429 | 0.0095429 | 0.0 | 3.19 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.14 Other | | 0.03346 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 140262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140262 -388.64986 -388.64986 -97.809003 -118.29079 -32.313076 -142.82314 -388.64986 0 140300 -388.6502 -388.6502 -2.6704604 -3.953301 -1.1693218 -2.8887583 -388.6502 0 140400 -388.65025 -388.65025 -1.1551688 4.1247833 -2.529002 -5.0612876 -388.65025 0 140500 -388.65025 -388.65025 -0.56857733 -0.21129099 0.067625619 -1.5620666 -388.65025 0 140600 -388.65025 -388.65025 -0.14786678 0.15829552 0.11237422 -0.71427008 -388.65025 0 140700 -388.65025 -388.65025 0.019215251 0.02308594 0.020199551 0.01436026 -388.65025 0 140800 -388.65025 -388.65025 0.0019224086 0.0075323916 0.0066084909 -0.0083736568 -388.65025 0 140900 -388.65025 -388.65025 0.00024543373 0.00029884038 8.3448146e-05 0.00035401266 -388.65025 0 141000 -388.65025 -388.65025 -3.4931151e-07 -3.0358825e-07 -4.3320115e-07 -3.1114514e-07 -388.65025 0 141100 -388.65025 -388.65025 8.0434276e-09 8.7432666e-09 4.5205798e-09 1.0866436e-08 -388.65025 0 141150 -388.65025 -388.65025 5.2732025e-09 1.5669366e-08 1.2100436e-08 -1.1950195e-08 -388.65025 0 Loop time of 0.744219 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649859427 -388.650247809 -388.650247809 Force two-norm initial, final = 0.229223 2.93741e-11 Force max component initial, final = 0.171493 1.88119e-11 Final line search alpha, max atom move = 1 1.88119e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61705 | 0.61705 | 0.61705 | 0.0 | 82.91 Neigh | 0.021111 | 0.021111 | 0.021111 | 0.0 | 2.84 Comm | 0.024206 | 0.024206 | 0.024206 | 0.0 | 3.25 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.14 Other | | 0.08065 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 141150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141150 -388.62814 -388.62814 -172.46805 -205.67006 -56.288422 -255.44568 -388.62814 0 141200 -388.62936 -388.62936 -2.4688512 -8.4013762 3.5126732 -2.5178507 -388.62936 0 141300 -388.6295 -388.6295 1.8746042 1.8476344 2.4822445 1.2939336 -388.6295 0 141400 -388.6295 -388.6295 0.23778995 0.25476483 0.2724527 0.18615232 -388.6295 0 141500 -388.6295 -388.6295 0.017013175 0.014563553 0.029223033 0.0072529388 -388.6295 0 141600 -388.6295 -388.6295 -0.0097894181 0.0031029934 -0.019426336 -0.013044912 -388.6295 0 141700 -388.6295 -388.6295 0.0022991628 0.0060347297 -0.0020467853 0.0029095441 -388.6295 0 141800 -388.6295 -388.6295 2.2957209e-05 0.00033022343 -0.00065283801 0.0003914862 -388.6295 0 141831 -388.6295 -388.6295 -0.0015963889 0.00011899544 -0.0042720399 -0.0006361221 -388.6295 0 Loop time of 0.577683 on 1 procs for 681 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 = -388.628141808 -388.629499259 -388.629499259 Force two-norm initial, final = 0.405345 5.22524e-06 Force max component initial, final = 0.306647 5.12566e-06 Final line search alpha, max atom move = 1 5.12566e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48065 | 0.48065 | 0.48065 | 0.0 | 83.20 Neigh | 0.013807 | 0.013807 | 0.013807 | 0.0 | 2.39 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 3.23 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.14 Other | | 0.06354 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 141831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141831 -388.60393 -388.60393 -368.16246 -475.7952 -157.01737 -471.67481 -388.60393 0 141900 -388.6115 -388.6115 27.632042 54.888186 30.694467 -2.686526 -388.6115 0 142000 -388.61251 -388.61251 3.2128641 5.0616685 4.7742055 -0.19728165 -388.61251 0 142100 -388.61261 -388.61261 0.88071826 0.7669647 1.0551198 0.82007032 -388.61261 0 142200 -388.61262 -388.61262 -0.58154859 -0.091244679 -1.1156803 -0.5377208 -388.61262 0 142300 -388.61262 -388.61262 -0.032985701 -0.038555351 -0.029751927 -0.030649824 -388.61262 0 142400 -388.61262 -388.61262 0.00026499565 -0.00051739645 0.00035629682 0.0009560866 -388.61262 0 142500 -388.61262 -388.61262 -9.7130783e-05 -0.00010177231 -9.328455e-05 -9.633549e-05 -388.61262 0 142600 -388.61262 -388.61262 5.6359543e-07 -2.661138e-08 -2.6422729e-08 1.7438204e-06 -388.61262 0 142700 -388.61262 -388.61262 4.7426302e-09 -1.9342456e-08 2.7240731e-08 6.3296156e-09 -388.61262 0 142768 -388.61262 -388.61262 5.7020435e-09 6.2927521e-09 6.1177047e-09 4.6956738e-09 -388.61262 0 Loop time of 0.804453 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603932666 -388.612617236 -388.612617236 Force two-norm initial, final = 0.835918 1.53137e-11 Force max component initial, final = 0.5709 7.53937e-12 Final line search alpha, max atom move = 1 7.53937e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63782 | 0.63782 | 0.63782 | 0.0 | 79.29 Neigh | 0.055501 | 0.055501 | 0.055501 | 0.0 | 6.90 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 3.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.12 Other | | 0.08267 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142768 -388.61251 -388.61251 -408.18824 -448.30495 -151.74236 -624.51741 -388.61251 0 142800 -388.62502 -388.62502 40.773949 51.891833 48.655092 21.774921 -388.62502 0 142900 -388.6352 -388.6352 -1.1477128 -4.3127542 2.0230972 -1.1534813 -388.6352 0 143000 -388.63613 -388.63613 -20.88637 -18.120399 -24.97921 -19.559501 -388.63613 0 143100 -388.63615 -388.63615 0.93014097 3.536767 -0.15684504 -0.58949908 -388.63615 0 143200 -388.63615 -388.63615 -0.062594629 -0.012310868 0.088211615 -0.26368463 -388.63615 0 143300 -388.63615 -388.63615 -0.032499971 -0.035754638 0.00025209125 -0.061997366 -388.63615 0 143347 -388.63615 -388.63615 0.00073531197 0.012411147 0.0064871864 -0.016692397 -388.63615 0 Loop time of 0.552065 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612505663 -388.636149577 -388.636149577 Force two-norm initial, final = 0.954739 3.99087e-05 Force max component initial, final = 0.747938 1.99998e-05 Final line search alpha, max atom move = 1 1.99998e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40307 | 0.40307 | 0.40307 | 0.0 | 73.01 Neigh | 0.074301 | 0.074301 | 0.074301 | 0.0 | 13.46 Comm | 0.02045 | 0.02045 | 0.02045 | 0.0 | 3.70 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.05346 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 187 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 : 143347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143347 -388.67368 -388.67368 -405.93201 -369.50828 -119.80562 -728.48213 -388.67368 0 143400 -388.68516 -388.68516 -9.1249325 -6.2585138 -8.608053 -12.508231 -388.68516 0 143500 -388.68599 -388.68599 27.876318 -0.87576002 -2.111566 86.61628 -388.68599 0 143600 -388.68605 -388.68605 -0.45578717 -0.094539901 0.36688957 -1.6397112 -388.68605 0 143700 -388.68605 -388.68605 -0.0047701621 0.0062063168 -0.049981641 0.029464838 -388.68605 0 143800 -388.68605 -388.68605 -0.01083234 -0.014260054 -0.011472463 -0.0067645021 -388.68605 0 143900 -388.68605 -388.68605 -0.0014656709 -0.0025981738 -0.0023286769 0.00052983792 -388.68605 0 143992 -388.68605 -388.68605 1.0018129e-06 4.8487095e-06 -6.1584935e-07 -1.2274216e-06 -388.68605 0 Loop time of 0.545341 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 = -388.673679272 -388.686050706 -388.686050706 Force two-norm initial, final = 1.01083 1.99561e-08 Force max component initial, final = 0.8705 5.78765e-09 Final line search alpha, max atom move = 1 5.78765e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41935 | 0.41935 | 0.41935 | 0.0 | 76.90 Neigh | 0.052517 | 0.052517 | 0.052517 | 0.0 | 9.63 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 3.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.12 Other | | 0.05362 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143992 -388.74772 -388.74772 -451.70871 -389.60626 -223.17208 -742.34779 -388.74772 0 144000 -388.75524 -388.75524 71.64612 84.255466 97.542849 33.140044 -388.75524 0 144100 -388.76181 -388.76181 -15.566727 4.6546687 -15.071407 -36.283444 -388.76181 0 144200 -388.76195 -388.76195 -9.943345 -13.457271 -12.533767 -3.8389974 -388.76195 0 144300 -388.762 -388.762 -1.3085792 -1.9616626 -0.17860697 -1.7854681 -388.762 0 144400 -388.762 -388.762 0.23016877 -0.43736339 0.16179525 0.96607444 -388.762 0 144500 -388.762 -388.762 0.13000186 -0.34797046 0.4858058 0.25217025 -388.762 0 144600 -388.762 -388.762 0.10509422 0.072666414 0.15537381 0.08724242 -388.762 0 144700 -388.762 -388.762 -0.021629926 -0.023781966 -0.033526415 -0.007581396 -388.762 0 144717 -388.762 -388.762 0.0075994755 0.010294865 0.0074923251 0.0050112367 -388.762 0 Loop time of 0.668587 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.7477231 -388.76200349 -388.76200349 Force two-norm initial, final = 1.06652 2.84036e-05 Force max component initial, final = 0.886092 1.22727e-05 Final line search alpha, max atom move = 1 1.22727e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50651 | 0.50651 | 0.50651 | 0.0 | 75.76 Neigh | 0.071486 | 0.071486 | 0.071486 | 0.0 | 10.69 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 3.53 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.13 Other | | 0.06596 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 175 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 : 144717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144717 -388.8477 -388.8477 -334.90177 -266.40221 -178.07849 -560.2246 -388.8477 0 144800 -388.85761 -388.85761 -10.744592 -15.792528 7.0418973 -23.483145 -388.85761 0 144900 -388.8578 -388.8578 -0.14016166 -1.1892385 0.43696933 0.33178414 -388.8578 0 145000 -388.8578 -388.8578 -0.5137409 -2.1716354 0.078121229 0.5522915 -388.8578 0 145100 -388.8578 -388.8578 0.11570126 0.11650952 0.11146482 0.11912945 -388.8578 0 145200 -388.8578 -388.8578 -0.0096464838 -0.060340238 0.047042233 -0.015641447 -388.8578 0 145300 -388.8578 -388.8578 -0.00079855155 -0.00085385014 -0.00080044237 -0.00074136215 -388.8578 0 145400 -388.8578 -388.8578 -5.0719005e-05 -4.5211179e-05 -0.00011631179 9.3659563e-06 -388.8578 0 145500 -388.8578 -388.8578 1.9096791e-09 7.2062394e-08 -1.7603621e-07 1.0970285e-07 -388.8578 0 145600 -388.8578 -388.8578 1.0939146e-08 -4.1938354e-09 1.4078527e-08 2.2932746e-08 -388.8578 0 145657 -388.8578 -388.8578 5.8418312e-09 1.1203161e-08 9.9496091e-09 -3.6272769e-09 -388.8578 0 Loop time of 0.80482 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847702276 -388.857799877 -388.857799877 Force two-norm initial, final = 0.811396 1.84486e-11 Force max component initial, final = 0.667881 1.33432e-11 Final line search alpha, max atom move = 1 1.33432e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65718 | 0.65718 | 0.65718 | 0.0 | 81.66 Neigh | 0.035393 | 0.035393 | 0.035393 | 0.0 | 4.40 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 3.27 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.13 Other | | 0.08472 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 145657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145657 -388.95837 -388.95837 -459.26488 -320.06731 -161.78647 -895.94086 -388.95837 0 145700 -388.97303 -388.97303 -13.40224 -14.424557 10.726986 -36.50915 -388.97303 0 145800 -388.97482 -388.97482 -54.629282 -80.855617 -32.13699 -50.895239 -388.97482 0 145900 -388.97489 -388.97489 -4.151618 -5.9951909 -9.3916363 2.9319731 -388.97489 0 146000 -388.97489 -388.97489 -0.010796203 0.010175738 -0.071379534 0.028815187 -388.97489 0 146100 -388.97489 -388.97489 -0.00072325875 -0.00091063821 -0.00066536277 -0.00059377529 -388.97489 0 146200 -388.97489 -388.97489 -1.377116e-06 -4.7008051e-05 2.761612e-05 1.5260583e-05 -388.97489 0 146300 -388.97489 -388.97489 4.0232033e-07 -1.1691313e-06 7.7584321e-08 2.298508e-06 -388.97489 0 146400 -388.97489 -388.97489 -1.0640994e-08 -2.154379e-08 -1.4032903e-08 3.65371e-09 -388.97489 0 146500 -388.97489 -388.97489 2.3335746e-09 2.2951539e-12 5.3648391e-09 1.6335896e-09 -388.97489 0 146571 -388.97489 -388.97489 -4.7137562e-10 3.859571e-09 -7.6076623e-10 -4.5129317e-09 -388.97489 0 Loop time of 0.799079 on 1 procs for 914 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.958373854 -388.97489106 -388.97489106 Force two-norm initial, final = 1.18787 1.04955e-11 Force max component initial, final = 1.06716 5.37671e-12 Final line search alpha, max atom move = 1 5.37671e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62876 | 0.62876 | 0.62876 | 0.0 | 78.69 Neigh | 0.05993 | 0.05993 | 0.05993 | 0.0 | 7.50 Comm | 0.027508 | 0.027508 | 0.027508 | 0.0 | 3.44 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.12 Other | | 0.08175 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 Neighbor list builds = 143 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 : 146571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146571 -389.09684 -389.09684 -364.46873 -183.43959 -95.064417 -814.90217 -389.09684 0 146600 -389.1065 -389.1065 26.511199 45.319373 13.847203 20.367023 -389.1065 0 146700 -389.10769 -389.10769 6.9736523 2.9673595 9.6742559 8.2793414 -389.10769 0 146800 -389.1077 -389.1077 -1.2153594 -1.2586325 -1.4787366 -0.90870919 -389.1077 0 146900 -389.10771 -389.10771 0.080628822 0.13110884 0.090956755 0.01982087 -389.10771 0 147000 -389.10771 -389.10771 -0.0044869826 -0.013203999 -0.0031275435 0.0028705945 -389.10771 0 147007 -389.10771 -389.10771 -0.025446284 -0.027820119 -0.020716209 -0.027802524 -389.10771 0 Loop time of 0.381776 on 1 procs for 436 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 = -389.096843708 -389.107705478 -389.107705478 Force two-norm initial, final = 1.04642 6.21721e-05 Force max component initial, final = 0.969457 3.30829e-05 Final line search alpha, max atom move = 1 3.30829e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29845 | 0.29845 | 0.29845 | 0.0 | 78.17 Neigh | 0.030969 | 0.030969 | 0.030969 | 0.0 | 8.11 Comm | 0.013307 | 0.013307 | 0.013307 | 0.0 | 3.49 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03845 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 147007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147007 -389.2333 -389.2333 -325.40692 -163.76553 -96.220768 -716.23446 -389.2333 0 147100 -389.24197 -389.24197 -3.2236068 -1.1802861 -5.6918854 -2.7986488 -389.24197 0 147200 -389.24204 -389.24204 0.23477051 3.4047581 -0.066529497 -2.6339171 -389.24204 0 147300 -389.24204 -389.24204 -0.3930474 -0.43198145 -0.47157144 -0.27558932 -389.24204 0 147400 -389.24204 -389.24204 0.004127622 0.0035922839 0.00064824581 0.0081423362 -389.24204 0 147492 -389.24204 -389.24204 0.00034269913 -0.0014467355 0.0037811878 -0.0013063549 -389.24204 0 Loop time of 0.434297 on 1 procs for 485 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 = -389.233298581 -389.242042727 -389.242042727 Force two-norm initial, final = 0.931053 5.69752e-06 Force max component initial, final = 0.851463 4.4926e-06 Final line search alpha, max atom move = 1 4.4926e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33899 | 0.33899 | 0.33899 | 0.0 | 78.06 Neigh | 0.035856 | 0.035856 | 0.035856 | 0.0 | 8.26 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.47 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Other | | 0.04377 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 147492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147492 -389.36304 -389.36304 -227.68523 -50.391993 -38.537394 -594.12631 -389.36304 0 147500 -389.36767 -389.36767 53.460071 72.580803 80.419543 7.3798657 -389.36767 0 147600 -389.36945 -389.36945 -1.9707915 17.663005 -14.835394 -8.739985 -389.36945 0 147700 -389.3695 -389.3695 -0.20629948 -0.26212346 -0.27357907 -0.083195912 -389.3695 0 147800 -389.3695 -389.3695 0.058062251 0.048515707 0.085537254 0.040133792 -389.3695 0 147900 -389.3695 -389.3695 -0.015856909 0.011596843 -0.11616705 0.05699948 -389.3695 0 148000 -389.3695 -389.3695 -0.0011711152 -0.0050404876 0.003710699 -0.002183557 -389.3695 0 148100 -389.3695 -389.3695 -5.2384637e-05 -5.1176737e-05 -6.2133645e-05 -4.3843531e-05 -389.3695 0 148200 -389.3695 -389.3695 2.1468698e-09 6.6441342e-07 -4.2689731e-07 -2.310755e-07 -389.3695 0 148300 -389.3695 -389.3695 -3.310739e-09 -7.4398341e-09 -6.8652983e-09 4.3729155e-09 -389.3695 0 148355 -389.3695 -389.3695 2.0738092e-09 -5.8920179e-09 1.9722743e-08 -7.6092978e-09 -389.3695 0 Loop time of 0.746994 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363038398 -389.369497716 -389.369497716 Force two-norm initial, final = 0.758639 2.62056e-11 Force max component initial, final = 0.705888 2.34233e-11 Final line search alpha, max atom move = 1 2.34233e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59601 | 0.59601 | 0.59601 | 0.0 | 79.79 Neigh | 0.048001 | 0.048001 | 0.048001 | 0.0 | 6.43 Comm | 0.025131 | 0.025131 | 0.025131 | 0.0 | 3.36 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.13 Other | | 0.07671 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148355 -389.4751 -389.4751 -102.73124 80.731617 15.529468 -404.4548 -389.4751 0 148400 -389.47861 -389.47861 -72.699796 -43.468141 -107.79477 -66.836473 -389.47861 0 148500 -389.47875 -389.47875 -3.4932735 -4.3207502 -3.9757348 -2.1833356 -389.47875 0 148600 -389.47875 -389.47875 0.18542879 0.3440495 0.03019253 0.18204433 -389.47875 0 148700 -389.47875 -389.47875 0.43476776 1.0410859 -0.34083122 0.60404853 -389.47875 0 148800 -389.47875 -389.47875 -0.0081796919 -0.008020608 -0.0007028537 -0.015815614 -389.47875 0 148900 -389.47875 -389.47875 0.00010284884 0.0038601239 -0.007102465 0.0035508876 -389.47875 0 149000 -389.47875 -389.47875 -0.00044230096 -0.00065262846 -0.00031809455 -0.00035617987 -389.47875 0 149093 -389.47875 -389.47875 -2.2434095e-06 2.6097677e-06 -4.9783571e-06 -4.3616392e-06 -389.47875 0 Loop time of 0.632057 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 = -389.475102387 -389.478752346 -389.478752346 Force two-norm initial, final = 0.531903 9.92937e-09 Force max component initial, final = 0.48034 5.9111e-09 Final line search alpha, max atom move = 1 5.9111e-09 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51581 | 0.51581 | 0.51581 | 0.0 | 81.61 Neigh | 0.027823 | 0.027823 | 0.027823 | 0.0 | 4.40 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 3.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.12 Other | | 0.06679 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 149093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149093 -389.5584 -389.5584 -70.578485 97.074172 45.198806 -354.00843 -389.5584 0 149100 -389.55983 -389.55983 3.8533307 -1.9054206 -17.152258 30.61767 -389.55983 0 149200 -389.56033 -389.56033 0.49595992 2.5462227 -2.2715736 1.2132306 -389.56033 0 149300 -389.56033 -389.56033 -0.031425061 -0.23276893 0.18742455 -0.048930798 -389.56033 0 149400 -389.56033 -389.56033 0.025517428 0.023455821 -0.039574623 0.092671085 -389.56033 0 149500 -389.56033 -389.56033 -9.819807e-05 0.0050966075 -0.0013837186 -0.0040074832 -389.56033 0 149519 -389.56033 -389.56033 0.0025896314 0.0020840237 0.0032884664 0.0023964041 -389.56033 0 Loop time of 0.358298 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 = -389.55840247 -389.560332214 -389.560332214 Force two-norm initial, final = 0.46233 6.25585e-06 Force max component initial, final = 0.420339 3.90409e-06 Final line search alpha, max atom move = 1 3.90409e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.287 | 0.287 | 0.287 | 0.0 | 80.10 Neigh | 0.021342 | 0.021342 | 0.021342 | 0.0 | 5.96 Comm | 0.012136 | 0.012136 | 0.012136 | 0.0 | 3.39 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.13 Other | | 0.03725 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 149519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149519 -389.60837 -389.60837 -69.961737 16.57212 57.920658 -284.37799 -389.60837 0 149600 -389.60923 -389.60923 2.5113952 3.7283891 1.6540166 2.15178 -389.60923 0 149700 -389.60924 -389.60924 0.41311188 0.54581445 0.55325149 0.1402697 -389.60924 0 149800 -389.60924 -389.60924 0.41089458 0.65037339 -0.0063002107 0.58861056 -389.60924 0 149900 -389.60924 -389.60924 -0.061023321 -0.55868076 -0.039372516 0.41498331 -389.60924 0 150000 -389.60924 -389.60924 -0.0098810881 0.019052869 -0.0099393412 -0.038756792 -389.60924 0 150100 -389.60924 -389.60924 -0.027817891 -0.078650838 -0.065000292 0.060197459 -389.60924 0 150200 -389.60924 -389.60924 -0.01558993 0.0020315601 -0.0075982656 -0.041203085 -389.60924 0 150300 -389.60924 -389.60924 -0.001826275 -0.0016048931 -0.0021953131 -0.0016786189 -389.60924 0 150302 -389.60924 -389.60924 6.1709566e-06 -0.0066090271 0.00074137387 0.0058861661 -389.60924 0 Loop time of 0.682577 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608369895 -389.609244785 -389.609244785 Force two-norm initial, final = 0.354499 1.05837e-05 Force max component initial, final = 0.337627 7.84475e-06 Final line search alpha, max atom move = 1 7.84475e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55199 | 0.55199 | 0.55199 | 0.0 | 80.87 Neigh | 0.034273 | 0.034273 | 0.034273 | 0.0 | 5.02 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 3.33 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.07255 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 150302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150302 -389.6288 -389.6288 -6.9807323 -15.64317 70.910882 -76.209909 -389.6288 0 150400 -389.62885 -389.62885 1.3603 2.7772912 1.5621908 -0.2585819 -389.62885 0 150500 -389.62885 -389.62885 0.55438903 -0.49066143 1.4666057 0.6872228 -389.62885 0 150600 -389.62885 -389.62885 0.12287341 -0.008043327 0.21682087 0.15984268 -389.62885 0 150700 -389.62885 -389.62885 -3.4144919e-06 0.0015061545 -2.7010254e-06 -0.0015136969 -389.62885 0 150800 -389.62885 -389.62885 0.0028041532 0.0029073651 0.0035650128 0.0019400816 -389.62885 0 150900 -389.62885 -389.62885 -1.0291983e-05 -3.7190439e-06 -1.4047359e-05 -1.3109546e-05 -389.62885 0 151000 -389.62885 -389.62885 6.4472988e-12 -2.7815102e-08 -4.9410976e-10 2.8328554e-08 -389.62885 0 151100 -389.62885 -389.62885 -2.9855124e-09 -7.6017335e-11 -6.1191938e-09 -2.761326e-09 -389.62885 0 151193 -389.62885 -389.62885 9.6324768e-10 5.1427875e-10 -1.5141508e-10 2.5268794e-09 -389.62885 0 Loop time of 0.698613 on 1 procs for 891 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628798302 -389.628847829 -389.628847829 Force two-norm initial, final = 0.12595 8.4662e-12 Force max component initial, final = 0.0904702 2.99997e-12 Final line search alpha, max atom move = 1 2.99997e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59649 | 0.59649 | 0.59649 | 0.0 | 85.38 Neigh | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.24 Comm | 0.022032 | 0.022032 | 0.022032 | 0.0 | 3.15 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.13 Other | | 0.07733 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 151193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151193 -389.6247 -389.6247 18.362204 -45.643251 72.228844 28.501018 -389.6247 0 151200 -389.62471 -389.62471 -3.5326173 -10.071953 2.3745941 -2.9004932 -389.62471 0 151300 -389.62472 -389.62472 0.067748774 -0.5241782 0.54595965 0.18146488 -389.62472 0 151400 -389.62472 -389.62472 0.021659428 -0.046307249 0.10870665 0.0025788859 -389.62472 0 151500 -389.62472 -389.62472 0.01180722 0.10789875 -0.062871835 -0.0096052596 -389.62472 0 151600 -389.62472 -389.62472 0.00022014267 -0.0022647786 -0.00028502711 0.0032102337 -389.62472 0 151700 -389.62472 -389.62472 2.10824e-06 5.0375321e-05 -5.1588443e-05 7.5378427e-06 -389.62472 0 151800 -389.62472 -389.62472 1.469057e-06 1.9345746e-06 8.6854208e-07 1.6040542e-06 -389.62472 0 151900 -389.62472 -389.62472 6.2664264e-08 -6.2991702e-09 7.0094896e-08 1.2419706e-07 -389.62472 0 151993 -389.62472 -389.62472 8.3018708e-09 6.8355755e-09 1.0401505e-08 7.6685322e-09 -389.62472 0 Loop time of 0.641103 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624697203 -389.624717628 -389.624717628 Force two-norm initial, final = 0.107689 1.98265e-11 Force max component initial, final = 0.085743 1.23468e-11 Final line search alpha, max atom move = 1 1.23468e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 3.16 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.14 Other | | 0.07142 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151993 -389.59992 -389.59992 42.858706 12.232657 -29.422956 145.76642 -389.59992 0 152000 -389.60004 -389.60004 -31.023169 -26.525091 -29.385695 -37.158721 -389.60004 0 152100 -389.60011 -389.60011 2.9989836 1.9742852 3.1381069 3.8845587 -389.60011 0 152200 -389.60011 -389.60011 -0.16813311 -0.22524232 0.08226158 -0.3614186 -389.60011 0 152300 -389.60011 -389.60011 -0.054133346 0.076904799 -0.26776934 0.028464506 -389.60011 0 152400 -389.60011 -389.60011 0.017413301 0.032887059 -0.038626246 0.057979089 -389.60011 0 152500 -389.60011 -389.60011 0.0040387788 0.0059283598 0.0038469146 0.002341062 -389.60011 0 152600 -389.60011 -389.60011 -1.9315941e-05 -1.1820913e-05 -1.6812988e-05 -2.9313923e-05 -389.60011 0 152700 -389.60011 -389.60011 -1.3203546e-07 8.1616646e-08 -1.2670842e-08 -4.6505219e-07 -389.60011 0 152702 -389.60011 -389.60011 -4.4790234e-07 -1.1867901e-06 -8.7245551e-07 7.1553854e-07 -389.60011 0 Loop time of 0.588631 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599916073 -389.600113763 -389.600113763 Force two-norm initial, final = 0.181843 2.08991e-09 Force max component initial, final = 0.173044 1.40897e-09 Final line search alpha, max atom move = 1 1.40897e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49346 | 0.49346 | 0.49346 | 0.0 | 83.83 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 1.77 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 3.22 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.06491 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 152702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152702 -389.57064 -389.57064 77.077582 -66.60713 85.170677 212.6692 -389.57064 0 152800 -389.5711 -389.5711 5.9600899 -1.8880274 9.3982275 10.37007 -389.5711 0 152900 -389.57111 -389.57111 -1.0055332 -0.77725691 -1.142565 -1.0967776 -389.57111 0 153000 -389.57111 -389.57111 -0.0019379952 -0.0053805875 0.0039440389 -0.0043774371 -389.57111 0 153100 -389.57111 -389.57111 -4.1516185e-06 -0.0004647112 9.7118601e-05 0.00035513774 -389.57111 0 153200 -389.57111 -389.57111 -6.136166e-08 -1.2665795e-05 -1.3243116e-05 2.5724826e-05 -389.57111 0 153300 -389.57111 -389.57111 2.3103862e-08 2.870051e-08 2.5401765e-08 1.5209312e-08 -389.57111 0 153400 -389.57111 -389.57111 -2.8326802e-10 1.5619058e-10 -3.1425483e-09 2.1365537e-09 -389.57111 0 153500 -389.57111 -389.57111 -1.505538e-09 -1.1873769e-09 -1.3734228e-09 -1.9558143e-09 -389.57111 0 153528 -389.57111 -389.57111 5.8913187e-10 1.1541289e-09 -8.5576227e-10 1.469029e-09 -389.57111 0 Loop time of 0.691438 on 1 procs for 826 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 = -389.570637793 -389.571105834 -389.571105834 Force two-norm initial, final = 0.291497 2.66007e-12 Force max component initial, final = 0.25248 1.74383e-12 Final line search alpha, max atom move = 1 1.74383e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57565 | 0.57565 | 0.57565 | 0.0 | 83.25 Neigh | 0.016098 | 0.016098 | 0.016098 | 0.0 | 2.33 Comm | 0.02251 | 0.02251 | 0.02251 | 0.0 | 3.26 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.13 Other | | 0.07609 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 153528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153528 -389.53075 -389.53075 34.814497 -125.52741 39.140572 190.83033 -389.53075 0 153600 -389.53124 -389.53124 -0.44579326 0.52759854 -2.2464086 0.38143028 -389.53124 0 153700 -389.53125 -389.53125 -0.50468098 -0.77010922 -0.33833111 -0.40560261 -389.53125 0 153800 -389.53125 -389.53125 0.31381352 0.51834068 0.2232199 0.19987998 -389.53125 0 153900 -389.53125 -389.53125 0.042589617 0.026059415 0.068220575 0.033488863 -389.53125 0 154000 -389.53125 -389.53125 0.023740104 0.0090675964 -0.028444153 0.090596868 -389.53125 0 154100 -389.53125 -389.53125 -0.00076338684 -0.000762357 -0.00089620592 -0.0006315976 -389.53125 0 154142 -389.53125 -389.53125 2.6733087e-05 -0.0001836196 -0.00024248518 0.00050630404 -389.53125 0 Loop time of 0.491194 on 1 procs for 614 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 = -389.530745425 -389.531252129 -389.531252129 Force two-norm initial, final = 0.284255 7.05654e-07 Force max component initial, final = 0.226573 6.01026e-07 Final line search alpha, max atom move = 1 6.01026e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41523 | 0.41523 | 0.41523 | 0.0 | 84.54 Neigh | 0.006377 | 0.006377 | 0.006377 | 0.0 | 1.30 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 3.19 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.13 Other | | 0.05315 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 154142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154142 -389.48708 -389.48708 -30.755548 -198.88324 -4.7934877 111.41008 -389.48708 0 154200 -389.48736 -389.48736 -1.2720005 1.2568539 -6.8026871 1.7298316 -389.48736 0 154300 -389.48736 -389.48736 -0.22085301 0.31616958 -0.42294116 -0.55578746 -389.48736 0 154400 -389.48736 -389.48736 -0.28278393 -0.29626031 -0.51681766 -0.03527381 -389.48736 0 154500 -389.48736 -389.48736 -0.024494673 -0.038711234 -0.0019093023 -0.032863481 -389.48736 0 154600 -389.48736 -389.48736 -7.3115927e-06 -6.9477522e-05 0.00026463402 -0.00021709128 -389.48736 0 154691 -389.48736 -389.48736 1.4553574e-06 -1.1379081e-06 -2.7996368e-05 3.3500348e-05 -389.48736 0 Loop time of 0.46083 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487078185 -389.48736101 -389.48736101 Force two-norm initial, final = 0.276949 5.21596e-08 Force max component initial, final = 0.236151 3.97695e-08 Final line search alpha, max atom move = 1 3.97695e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38683 | 0.38683 | 0.38683 | 0.0 | 83.94 Neigh | 0.0084422 | 0.0084422 | 0.0084422 | 0.0 | 1.83 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 3.20 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.05011 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154691 -389.44421 -389.44421 -32.091939 -202.08961 -11.913219 117.72701 -389.44421 0 154700 -389.4444 -389.4444 -11.923668 -18.441403 -18.573468 1.243867 -389.4444 0 154800 -389.44445 -389.44445 -1.1727483 3.1261657 -2.7673332 -3.8770774 -389.44445 0 154900 -389.44445 -389.44445 0.0058251098 -0.025964556 0.0012141779 0.042225707 -389.44445 0 155000 -389.44445 -389.44445 -0.0088535743 0.0036666315 -0.0068736555 -0.023353699 -389.44445 0 155074 -389.44445 -389.44445 0.0016222697 -0.012161982 0.017578065 -0.00054927386 -389.44445 0 Loop time of 0.339098 on 1 procs for 383 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 = -389.444212499 -389.444450341 -389.444450341 Force two-norm initial, final = 0.282736 2.54975e-05 Force max component initial, final = 0.239954 2.0871e-05 Final line search alpha, max atom move = 1 2.0871e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2736 | 0.2736 | 0.2736 | 0.0 | 80.69 Neigh | 0.01784 | 0.01784 | 0.01784 | 0.0 | 5.26 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 3.34 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.13 Other | | 0.03576 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 155074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155074 -389.40593 -389.40593 27.600737 -75.236206 -3.2046165 161.24303 -389.40593 0 155100 -389.4062 -389.4062 -33.842838 -19.995682 -53.460877 -28.071957 -389.4062 0 155200 -389.40623 -389.40623 -0.2826587 -0.16556322 -0.31688718 -0.36552571 -389.40623 0 155300 -389.40623 -389.40623 -0.11366859 -0.6188002 0.23935348 0.038440954 -389.40623 0 155400 -389.40623 -389.40623 -0.045887201 0.1118658 -0.2135542 -0.035973203 -389.40623 0 155500 -389.40623 -389.40623 -0.071133447 -0.091444134 -0.070928667 -0.05102754 -389.40623 0 155600 -389.40623 -389.40623 -0.00012761364 -0.00015842741 4.5013249e-05 -0.00026942677 -389.40623 0 155700 -389.40623 -389.40623 -2.5325021e-05 -2.9792466e-06 -6.2377889e-05 -1.0617926e-05 -389.40623 0 155734 -389.40623 -389.40623 -1.0429375e-05 -1.2325081e-05 -1.3409774e-05 -5.5532697e-06 -389.40623 0 Loop time of 0.556472 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 = -389.405932571 -389.406234434 -389.406234434 Force two-norm initial, final = 0.218875 2.41506e-08 Force max component initial, final = 0.191449 1.59237e-08 Final line search alpha, max atom move = 1 1.59237e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46279 | 0.46279 | 0.46279 | 0.0 | 83.16 Neigh | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.71 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.19 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.14 Other | | 0.05995 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 41 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 : 155734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155734 -389.37677 -389.37677 121.24866 141.68914 14.47262 207.58422 -389.37677 0 155800 -389.37717 -389.37717 -6.6145428 -6.5042204 -8.1479523 -5.1914556 -389.37717 0 155900 -389.37718 -389.37718 1.156592 0.8573417 0.71708011 1.8953541 -389.37718 0 156000 -389.37718 -389.37718 0.11806447 0.12810239 0.25878711 -0.03269608 -389.37718 0 156100 -389.37718 -389.37718 -0.095126676 -0.2159075 -0.22555022 0.1560777 -389.37718 0 156184 -389.37718 -389.37718 -0.0052654217 0.011710354 -0.025990802 -0.0015158166 -389.37718 0 Loop time of 0.387991 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376765172 -389.377182848 -389.377182848 Force two-norm initial, final = 0.305533 3.46877e-05 Force max component initial, final = 0.246485 3.08709e-05 Final line search alpha, max atom move = 1 3.08709e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31555 | 0.31555 | 0.31555 | 0.0 | 81.33 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 4.60 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.31 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.13 Other | | 0.0412 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 156184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156184 -389.35788 -389.35788 70.847376 69.613472 -5.5342529 148.46291 -389.35788 0 156200 -389.358 -389.358 -18.606404 -27.569138 -2.8199917 -25.430084 -389.358 0 156300 -389.35804 -389.35804 1.5800964 1.995508 -4.673779 7.4185604 -389.35804 0 156400 -389.35805 -389.35805 0.21687951 0.16975925 0.19954459 0.28133469 -389.35805 0 156500 -389.35805 -389.35805 0.0081625168 0.015688502 0.0025163983 0.0062826506 -389.35805 0 156600 -389.35805 -389.35805 0.010258658 0.0094979885 0.0075774309 0.013700553 -389.35805 0 156700 -389.35805 -389.35805 8.9403758e-07 5.1000538e-06 -1.095125e-06 -1.3228161e-06 -389.35805 0 156800 -389.35805 -389.35805 1.1162635e-06 1.0497601e-06 1.1993083e-06 1.0997222e-06 -389.35805 0 156900 -389.35805 -389.35805 6.1526874e-08 7.7300628e-08 4.622357e-08 6.1056425e-08 -389.35805 0 157000 -389.35805 -389.35805 2.080805e-08 1.6217773e-08 8.3772963e-09 3.782908e-08 -389.35805 0 157003 -389.35805 -389.35805 -8.4114949e-09 -7.7932449e-09 -5.0873523e-09 -1.2353888e-08 -389.35805 0 Loop time of 0.671148 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357879249 -389.358045125 -389.358045125 Force two-norm initial, final = 0.198012 2.12604e-11 Force max component initial, final = 0.176313 1.46709e-11 Final line search alpha, max atom move = 1 1.46709e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.562 | 0.562 | 0.562 | 0.0 | 83.74 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 1.96 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 3.23 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.13 Other | | 0.07328 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 157003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157003 -389.3454 -389.3454 42.691606 27.789936 -13.678416 113.9633 -389.3454 0 157100 -389.34547 -389.34547 1.3564438 -1.7544846 3.5875638 2.2362521 -389.34547 0 157200 -389.34548 -389.34548 -0.0031480181 0.012868351 -0.031927119 0.009614714 -389.34548 0 157300 -389.34548 -389.34548 -0.0049285199 0.025019426 -0.049197432 0.0093924462 -389.34548 0 157400 -389.34548 -389.34548 -3.4057792e-05 -0.0001349041 0.0006600238 -0.00062729307 -389.34548 0 157500 -389.34548 -389.34548 -2.8105693e-08 1.1636828e-06 -1.0871634e-06 -1.6083645e-07 -389.34548 0 157600 -389.34548 -389.34548 6.4645564e-10 -3.4040379e-08 2.9298906e-08 6.6808403e-09 -389.34548 0 157700 -389.34548 -389.34548 5.0442559e-09 3.7238466e-09 1.0084952e-08 1.3239689e-09 -389.34548 0 157715 -389.34548 -389.34548 1.203409e-09 1.565048e-09 -1.5729988e-09 3.6181778e-09 -389.34548 0 Loop time of 0.587517 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345404031 -389.345475428 -389.345475428 Force two-norm initial, final = 0.141381 5.2873e-12 Force max component initial, final = 0.135355 4.29709e-12 Final line search alpha, max atom move = 1 4.29709e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49402 | 0.49402 | 0.49402 | 0.0 | 84.09 Neigh | 0.009609 | 0.009609 | 0.009609 | 0.0 | 1.64 Comm | 0.018789 | 0.018789 | 0.018789 | 0.0 | 3.20 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.14 Other | | 0.06415 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 157715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157715 -389.33503 -389.33503 1.443142 -67.271612 -11.585003 83.186041 -389.33503 0 157800 -389.33507 -389.33507 -2.4566158 -2.1716745 -3.8003256 -1.3978473 -389.33507 0 157900 -389.33507 -389.33507 0.039989119 0.038722748 0.040404229 0.040840379 -389.33507 0 158000 -389.33507 -389.33507 -0.00099968316 -0.0038450364 -0.0014625822 0.0023085692 -389.33507 0 158012 -389.33507 -389.33507 -0.045973315 -0.10995634 -0.0095564668 -0.018407135 -389.33507 0 Loop time of 0.240138 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335032182 -389.335070548 -389.335070548 Force two-norm initial, final = 0.128248 0.000133174 Force max component initial, final = 0.0988062 0.000130616 Final line search alpha, max atom move = 1 0.000130616 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20119 | 0.20119 | 0.20119 | 0.0 | 83.78 Neigh | 0.0052209 | 0.0052209 | 0.0052209 | 0.0 | 2.17 Comm | 0.0077188 | 0.0077188 | 0.0077188 | 0.0 | 3.21 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.13 Other | | 0.02563 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 158012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158012 -389.33208 -389.33208 -8.854495 -78.991758 -15.869565 68.297838 -389.33208 0 158100 -389.33213 -389.33213 0.28874357 0.036778166 1.1836246 -0.35417204 -389.33213 0 158200 -389.33213 -389.33213 0.0069234708 -0.044284234 -0.084405826 0.14946047 -389.33213 0 158295 -389.33213 -389.33213 0.003560868 0.018241088 -0.0027734626 -0.0047850217 -389.33213 0 Loop time of 0.235179 on 1 procs for 283 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 = -389.332083878 -389.33213276 -389.33213276 Force two-norm initial, final = 0.127315 5.08479e-05 Force max component initial, final = 0.0938251 2.16687e-05 Final line search alpha, max atom move = 1 2.16687e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19637 | 0.19637 | 0.19637 | 0.0 | 83.50 Neigh | 0.0055435 | 0.0055435 | 0.0055435 | 0.0 | 2.36 Comm | 0.0075839 | 0.0075839 | 0.0075839 | 0.0 | 3.22 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.13 Other | | 0.02533 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 158295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158295 -389.33955 -389.33955 -32.980187 -118.9717 -24.55316 44.5843 -389.33955 0 158300 -389.33965 -389.33965 -45.34429 -49.016532 -76.367564 -10.648774 -389.33965 0 158400 -389.33966 -389.33966 0.76023592 0.65996367 1.8547837 -0.23403957 -389.33966 0 158500 -389.33966 -389.33966 0.055194911 1.1187769 -0.17998448 -0.77320774 -389.33966 0 158600 -389.33966 -389.33966 0.024651435 -0.003326359 0.039520558 0.037760105 -389.33966 0 158700 -389.33966 -389.33966 -0.0012603242 0.00099587131 0.00059413784 -0.0053709817 -389.33966 0 158800 -389.33966 -389.33966 -2.0112313e-07 1.0866326e-06 1.1581217e-06 -2.8481237e-06 -389.33966 0 158818 -389.33966 -389.33966 2.2076151e-07 1.2420916e-06 -5.9366893e-07 1.3861881e-08 -389.33966 0 Loop time of 0.428816 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339553137 -389.339660091 -389.339660091 Force two-norm initial, final = 0.158874 1.67065e-09 Force max component initial, final = 0.141312 1.47551e-09 Final line search alpha, max atom move = 1 1.47551e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36384 | 0.36384 | 0.36384 | 0.0 | 84.85 Neigh | 0.0042725 | 0.0042725 | 0.0042725 | 0.0 | 1.00 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 3.15 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.14 Other | | 0.04652 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 158818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158818 -389.35594 -389.35594 61.480718 87.513534 -4.6911763 101.6198 -389.35594 0 158900 -389.35604 -389.35604 0.66174165 0.50906938 0.27940267 1.1967529 -389.35604 0 159000 -389.35604 -389.35604 0.00055714069 -0.026490876 -0.096801518 0.12496382 -389.35604 0 159100 -389.35604 -389.35604 0.002144526 0.00096712668 0.0012265569 0.0042398943 -389.35604 0 159119 -389.35604 -389.35604 -0.0020599452 -0.002739606 0.0045644334 -0.008004663 -389.35604 0 Loop time of 0.247394 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 = -389.355940247 -389.35603655 -389.35603655 Force two-norm initial, final = 0.162624 1.14435e-05 Force max component initial, final = 0.120698 9.50734e-06 Final line search alpha, max atom move = 1 9.50734e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20448 | 0.20448 | 0.20448 | 0.0 | 82.66 Neigh | 0.0085347 | 0.0085347 | 0.0085347 | 0.0 | 3.45 Comm | 0.0080864 | 0.0080864 | 0.0080864 | 0.0 | 3.27 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.13 Other | | 0.02591 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 159119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159119 -389.37776 -389.37776 117.47508 190.46585 3.1267698 158.83262 -389.37776 0 159200 -389.37792 -389.37792 1.9214688 1.7180872 1.6106306 2.4356887 -389.37792 0 159300 -389.37793 -389.37793 -0.047483595 -0.0052981546 -0.55203016 0.41487753 -389.37793 0 159400 -389.37793 -389.37793 -0.0046855278 0.015272427 -0.0099467517 -0.019382258 -389.37793 0 159500 -389.37793 -389.37793 -0.0086611219 0.00099215229 0.015370407 -0.042345925 -389.37793 0 159600 -389.37793 -389.37793 0.04208571 0.055118437 0.034703757 0.036434936 -389.37793 0 159700 -389.37793 -389.37793 -3.8226662e-07 -1.1294975e-05 -1.0352354e-05 2.0500529e-05 -389.37793 0 159800 -389.37793 -389.37793 -1.7094745e-06 3.3953276e-06 -1.3540781e-05 5.0170298e-06 -389.37793 0 159900 -389.37793 -389.37793 -2.6360262e-07 -3.3103087e-07 -2.3832262e-07 -2.2145437e-07 -389.37793 0 160000 -389.37793 -389.37793 2.6882622e-08 2.1206394e-08 2.7911883e-08 3.1529588e-08 -389.37793 0 160007 -389.37793 -389.37793 -1.2753618e-09 -2.3875986e-09 -5.3291905e-09 3.8907037e-09 -389.37793 0 Loop time of 0.744678 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377760842 -389.377926649 -389.377926649 Force two-norm initial, final = 0.296024 1.09812e-11 Force max component initial, final = 0.226242 6.33205e-12 Final line search alpha, max atom move = 1 6.33205e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62918 | 0.62918 | 0.62918 | 0.0 | 84.49 Neigh | 0.0095134 | 0.0095134 | 0.0095134 | 0.0 | 1.28 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 3.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.13 Other | | 0.08139 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 160007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160007 -389.40174 -389.40174 128.42989 164.29748 11.745582 209.24661 -389.40174 0 160100 -389.40202 -389.40202 0.53207022 0.83671337 1.0559235 -0.29642618 -389.40202 0 160200 -389.40202 -389.40202 0.30353976 0.11778967 0.29154481 0.50128481 -389.40202 0 160300 -389.40202 -389.40202 0.39812767 0.51214337 0.080378139 0.60186151 -389.40202 0 160400 -389.40202 -389.40202 -0.072477738 -0.082509853 -0.26492441 0.13000105 -389.40202 0 160500 -389.40202 -389.40202 -0.01204295 -0.18761793 -0.048283846 0.19977292 -389.40202 0 160600 -389.40202 -389.40202 -0.03472286 -0.03695624 -0.028568354 -0.038643987 -389.40202 0 160700 -389.40202 -389.40202 0.0020833957 -3.7787378e-06 0.0014227373 0.0048312286 -389.40202 0 160800 -389.40202 -389.40202 -5.66246e-05 -0.0004487692 0.0015661199 -0.0012872245 -389.40202 0 160825 -389.40202 -389.40202 -0.00036007904 -0.00038648267 -0.00038665153 -0.0003071029 -389.40202 0 Loop time of 0.689374 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 = -389.401742899 -389.402019436 -389.402019436 Force two-norm initial, final = 0.318218 7.5205e-07 Force max component initial, final = 0.248591 4.59506e-07 Final line search alpha, max atom move = 1 4.59506e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57005 | 0.57005 | 0.57005 | 0.0 | 82.69 Neigh | 0.02269 | 0.02269 | 0.02269 | 0.0 | 3.29 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 3.24 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.13 Other | | 0.07327 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 160825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160825 -389.42524 -389.42524 83.109653 76.999411 23.066399 149.26315 -389.42524 0 160900 -389.42539 -389.42539 -5.8479945 -15.33847 5.9606389 -8.1661526 -389.42539 0 161000 -389.4254 -389.4254 -0.32303484 -0.70621361 0.32940867 -0.59229957 -389.4254 0 161100 -389.4254 -389.4254 -0.23348197 -0.57533317 0.0033892676 -0.128502 -389.4254 0 161200 -389.4254 -389.4254 0.022663118 -0.029501626 0.019825976 0.077665004 -389.4254 0 161280 -389.4254 -389.4254 0.082809129 0.088065157 0.079413782 0.080948447 -389.4254 0 Loop time of 0.366756 on 1 procs for 455 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 = -389.425241935 -389.42539781 -389.42539781 Force two-norm initial, final = 0.203527 0.000170962 Force max component initial, final = 0.177364 0.000104657 Final line search alpha, max atom move = 1 0.000104657 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30693 | 0.30693 | 0.30693 | 0.0 | 83.69 Neigh | 0.0079467 | 0.0079467 | 0.0079467 | 0.0 | 2.17 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 3.18 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.13 Other | | 0.03965 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 20 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 : 161280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161280 -389.44389 -389.44389 -54.463428 -34.581149 -0.98860987 -127.82053 -389.44389 0 161300 -389.44405 -389.44405 12.739911 20.662402 11.129872 6.4274606 -389.44405 0 161400 -389.44411 -389.44411 0.1427259 3.7147054 -2.2966789 -0.98984877 -389.44411 0 161500 -389.44411 -389.44411 -0.052057447 -0.01280069 -0.069736733 -0.073634918 -389.44411 0 161600 -389.44411 -389.44411 -0.012874324 -0.0098374083 -0.041827536 0.013041973 -389.44411 0 161700 -389.44411 -389.44411 -2.5171423e-05 -4.9593272e-05 0.00010072747 -0.00012664847 -389.44411 0 161800 -389.44411 -389.44411 -4.206434e-06 9.5169997e-06 -8.8557199e-06 -1.3280582e-05 -389.44411 0 161900 -389.44411 -389.44411 -4.6136049e-08 -6.0844228e-07 4.5963281e-07 1.0401327e-08 -389.44411 0 161936 -389.44411 -389.44411 2.3349412e-08 -4.1295149e-08 2.9174954e-08 8.2168429e-08 -389.44411 0 Loop time of 0.582946 on 1 procs for 656 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 = -389.443890417 -389.444108191 -389.444108191 Force two-norm initial, final = 0.160506 2.22045e-10 Force max component initial, final = 0.151906 9.76597e-11 Final line search alpha, max atom move = 1 9.76597e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46647 | 0.46647 | 0.46647 | 0.0 | 80.02 Neigh | 0.034028 | 0.034028 | 0.034028 | 0.0 | 5.84 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 3.44 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.12 Other | | 0.06153 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 161936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161936 -389.45229 -389.45229 -0.20075448 -4.9068647 -4.6683393 8.9729405 -389.45229 0 162000 -389.4523 -389.4523 -0.1761831 -0.1120877 0.10808373 -0.52454534 -389.4523 0 162100 -389.4523 -389.4523 -0.0093503214 -0.0091365963 -0.016722611 -0.0021917573 -389.4523 0 162200 -389.4523 -389.4523 -0.0008096954 -0.00047485208 -0.0011526473 -0.00080158687 -389.4523 0 162300 -389.4523 -389.4523 -9.9872381e-07 -2.1463316e-07 -1.1898797e-07 -2.6625503e-06 -389.4523 0 162400 -389.4523 -389.4523 -1.564202e-08 1.2916103e-07 6.3711637e-08 -2.3979873e-07 -389.4523 0 162500 -389.4523 -389.4523 1.1931429e-07 1.4378397e-07 1.7280008e-07 4.1358815e-08 -389.4523 0 162561 -389.4523 -389.4523 2.0152554e-08 1.8763787e-08 2.2706108e-08 1.8987767e-08 -389.4523 0 Loop time of 0.510318 on 1 procs for 625 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 = -389.452290202 -389.452298528 -389.452298528 Force two-norm initial, final = 0.0173917 4.18877e-11 Force max component initial, final = 0.0106624 2.69815e-11 Final line search alpha, max atom move = 1 2.69815e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43606 | 0.43606 | 0.43606 | 0.0 | 85.45 Neigh | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.17 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 3.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.05653 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 162561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162561 -389.44496 -389.44496 -108.19563 -83.811048 -33.879465 -206.89639 -389.44496 0 162600 -389.4452 -389.4452 12.563596 9.6746954 4.7240411 23.292051 -389.4452 0 162700 -389.44527 -389.44527 1.5803078 1.0025794 2.0079294 1.7304147 -389.44527 0 162800 -389.44527 -389.44527 0.18488065 0.18677731 0.16869282 0.19917182 -389.44527 0 162900 -389.44527 -389.44527 0.097104455 0.090644235 0.10801019 0.09265894 -389.44527 0 163000 -389.44527 -389.44527 -0.0062558009 -0.0035242409 -0.007323364 -0.0079197977 -389.44527 0 163100 -389.44527 -389.44527 -0.00017906022 9.6021666e-05 -0.00025107037 -0.00038213195 -389.44527 0 163200 -389.44527 -389.44527 -1.2860369e-05 -9.5480259e-06 -2.0025969e-05 -9.0071135e-06 -389.44527 0 163300 -389.44527 -389.44527 4.0365634e-07 4.8472076e-08 5.0483057e-07 6.5766638e-07 -389.44527 0 163400 -389.44527 -389.44527 -1.2660359e-08 -8.7257584e-09 -1.6046877e-08 -1.3208442e-08 -389.44527 0 163407 -389.44527 -389.44527 1.374683e-08 2.0667488e-08 4.3362317e-09 1.6236771e-08 -389.44527 0 Loop time of 0.718816 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444956549 -389.44526682 -389.44526682 Force two-norm initial, final = 0.269514 3.21765e-11 Force max component initial, final = 0.245852 2.45537e-11 Final line search alpha, max atom move = 1 2.45537e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59215 | 0.59215 | 0.59215 | 0.0 | 82.38 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 3.67 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 3.26 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.13 Other | | 0.07577 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163407 -389.41671 -389.41671 -148.76356 -153.25461 -48.975501 -244.06056 -389.41671 0 163500 -389.41702 -389.41702 1.5968689 -8.2527426 12.828901 0.21444777 -389.41702 0 163600 -389.41703 -389.41703 -0.039535702 0.088058736 -0.13677656 -0.069889288 -389.41703 0 163700 -389.41703 -389.41703 -0.16354926 -0.25745112 -0.083844944 -0.14935172 -389.41703 0 163800 -389.41703 -389.41703 0.049775214 0.046570157 0.059782213 0.042973273 -389.41703 0 163900 -389.41703 -389.41703 0.012569961 0.013843198 0.012805515 0.011061171 -389.41703 0 163970 -389.41703 -389.41703 0.012586299 0.028531283 -0.001040996 0.01026861 -389.41703 0 Loop time of 0.485567 on 1 procs for 563 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 = -389.416706855 -389.417033209 -389.417033209 Force two-norm initial, final = 0.348734 3.68571e-05 Force max component initial, final = 0.289958 3.3891e-05 Final line search alpha, max atom move = 1 3.3891e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39602 | 0.39602 | 0.39602 | 0.0 | 81.56 Neigh | 0.021716 | 0.021716 | 0.021716 | 0.0 | 4.47 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 3.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.13 Other | | 0.05109 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 163970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163970 -389.35898 -389.35898 15.291933 -57.997587 -33.0391 136.91248 -389.35898 0 164000 -389.35992 -389.35992 -12.238871 -28.954439 -3.3210684 -4.4411071 -389.35992 0 164100 -389.35995 -389.35995 -0.062808426 -0.14746247 0.023666625 -0.064629432 -389.35995 0 164200 -389.35995 -389.35995 0.0017131939 0.0057099383 -0.074900861 0.074330504 -389.35995 0 164300 -389.35995 -389.35995 -0.00048695496 -0.00051852185 -0.00018721625 -0.00075512679 -389.35995 0 164326 -389.35995 -389.35995 -1.6405177e-06 -1.6313887e-05 1.3008235e-05 -1.6159015e-06 -389.35995 0 Loop time of 0.314785 on 1 procs for 356 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 = -389.358980401 -389.359947974 -389.359947974 Force two-norm initial, final = 0.2185 6.20823e-07 Force max component initial, final = 0.162625 1.14871e-07 Final line search alpha, max atom move = 1 1.14871e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25152 | 0.25152 | 0.25152 | 0.0 | 79.90 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 6.30 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.12 Other | | 0.03223 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 164326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164326 -389.27261 -389.27261 169.63277 50.86502 8.4916287 449.54165 -389.27261 0 164400 -389.2761 -389.2761 -28.364747 -6.5953811 -9.9164869 -68.582374 -389.2761 0 164500 -389.27616 -389.27616 -2.5459702 -3.8858576 -1.6623688 -2.0896842 -389.27616 0 164600 -389.27616 -389.27616 -1.07187 -1.4349565 -1.3548421 -0.42581155 -389.27616 0 164700 -389.27616 -389.27616 -0.0059890697 0.069517799 -0.1081905 0.020705489 -389.27616 0 164800 -389.27616 -389.27616 -1.0854609e-05 -1.5703063e-05 -4.2075856e-05 2.5215092e-05 -389.27616 0 164900 -389.27616 -389.27616 -5.3496178e-06 4.8458146e-08 -7.1245013e-06 -8.9728103e-06 -389.27616 0 165000 -389.27616 -389.27616 1.1929402e-08 -1.2502516e-07 1.566529e-07 4.1604589e-09 -389.27616 0 165052 -389.27616 -389.27616 -9.3999022e-09 -1.4778591e-08 7.7547854e-10 -1.4196594e-08 -389.27616 0 Loop time of 0.624474 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272613118 -389.276163911 -389.276163911 Force two-norm initial, final = 0.581175 3.94494e-11 Force max component initial, final = 0.533984 1.75621e-11 Final line search alpha, max atom move = 1 1.75621e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50867 | 0.50867 | 0.50867 | 0.0 | 81.46 Neigh | 0.028945 | 0.028945 | 0.028945 | 0.0 | 4.64 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 3.30 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.13 Other | | 0.06529 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 165052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165052 -389.16819 -389.16819 314.29257 179.51687 67.291777 696.06906 -389.16819 0 165100 -389.17489 -389.17489 -109.09259 -52.891275 -141.79089 -132.59561 -389.17489 0 165200 -389.17505 -389.17505 -4.9401648 0.64847107 -2.4772168 -12.991749 -389.17505 0 165300 -389.17506 -389.17506 1.4493557 1.2608632 0.91851905 2.1686849 -389.17506 0 165400 -389.17506 -389.17506 0.18235323 0.63855092 0.19593154 -0.28742278 -389.17506 0 165500 -389.17506 -389.17506 -0.16576183 -0.22466267 -0.15310855 -0.11951427 -389.17506 0 165600 -389.17506 -389.17506 -0.078117941 -0.023095049 -0.049185156 -0.16207362 -389.17506 0 165700 -389.17506 -389.17506 -0.083167908 -0.065127519 -0.16776653 -0.016609679 -389.17506 0 165800 -389.17506 -389.17506 -0.0063765264 0.041425428 -0.03545139 -0.025103617 -389.17506 0 165861 -389.17506 -389.17506 9.1836279e-05 0.00030541093 -3.0082273e-05 1.8017997e-07 -389.17506 0 Loop time of 0.760087 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168187647 -389.175056522 -389.175056522 Force two-norm initial, final = 0.907943 2.09301e-06 Force max component initial, final = 0.827025 4.5207e-07 Final line search alpha, max atom move = 1 4.5207e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59312 | 0.59312 | 0.59312 | 0.0 | 78.03 Neigh | 0.061963 | 0.061963 | 0.061963 | 0.0 | 8.15 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 3.46 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.13 Other | | 0.0776 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 149 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165861 -389.05736 -389.05736 350.5577 166.65925 74.64372 810.37012 -389.05736 0 165900 -389.06557 -389.06557 -4.5122407 -4.2766442 3.8687119 -13.12879 -389.06557 0 166000 -389.06609 -389.06609 -2.3284401 -7.0346409 0.79209041 -0.74276978 -389.06609 0 166100 -389.0661 -389.0661 -2.3121832 -1.765819 -3.916391 -1.2543395 -389.0661 0 166200 -389.0661 -389.0661 0.13621263 0.19141721 0.031941802 0.18527888 -389.0661 0 166300 -389.0661 -389.0661 -0.0010473582 -0.018225684 0.019293 -0.0042093904 -389.0661 0 166400 -389.0661 -389.0661 -4.2612882e-05 0.00032744062 -1.0487733e-05 -0.00044479153 -389.0661 0 166500 -389.0661 -389.0661 2.1540677e-06 -1.1032726e-05 8.5005765e-06 8.9943527e-06 -389.0661 0 166600 -389.0661 -389.0661 3.9477636e-08 1.011343e-07 9.0348574e-07 -8.8618714e-07 -389.0661 0 166675 -389.0661 -389.0661 5.8120805e-09 -5.1925123e-09 2.7446089e-08 -4.8173352e-09 -389.0661 0 Loop time of 0.731024 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057363918 -389.066104311 -389.066104311 Force two-norm initial, final = 1.03907 3.66188e-11 Force max component initial, final = 0.963294 3.26416e-11 Final line search alpha, max atom move = 1 3.26416e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57762 | 0.57762 | 0.57762 | 0.0 | 79.02 Neigh | 0.051398 | 0.051398 | 0.051398 | 0.0 | 7.03 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 3.44 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.12 Other | | 0.07581 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14339 ave 14339 max 14339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14339 Ave neighs/atom = 123.612 Neighbor list builds = 123 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166675 -388.94492 -388.94492 401.83553 238.06718 113.16453 854.27488 -388.94492 0 166700 -388.95328 -388.95328 -127.14732 -197.35258 -91.026052 -93.063318 -388.95328 0 166800 -388.95397 -388.95397 0.28259541 -1.3079674 0.75222009 1.4035336 -388.95397 0 166900 -388.95399 -388.95399 -0.14669978 -0.2542986 -0.096505562 -0.089295167 -388.95399 0 167000 -388.95399 -388.95399 -0.3934821 -0.068376064 -0.52579017 -0.58628008 -388.95399 0 167100 -388.95399 -388.95399 -0.42943855 -0.46500155 -0.19093947 -0.63237462 -388.95399 0 167200 -388.95399 -388.95399 -0.12904357 -0.041568293 0.0067546867 -0.3523171 -388.95399 0 167300 -388.95399 -388.95399 -0.017477483 -0.018572013 0.0089506611 -0.042811098 -388.95399 0 167400 -388.95399 -388.95399 -0.050673306 -0.045407268 -0.055536999 -0.051075651 -388.95399 0 167500 -388.95399 -388.95399 7.4032427e-05 0.00067018493 -0.00024252753 -0.00020556012 -388.95399 0 167600 -388.95399 -388.95399 1.7473403e-07 1.8225395e-07 2.7166873e-07 7.0279401e-08 -388.95399 0 167700 -388.95399 -388.95399 -2.890399e-08 -7.7006373e-08 3.8247579e-09 -1.3530357e-08 -388.95399 0 167776 -388.95399 -388.95399 -2.9211498e-09 -8.3376074e-13 -6.342039e-09 -2.4205765e-09 -388.95399 0 Loop time of 0.887228 on 1 procs for 1101 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.944921853 -388.953990007 -388.953990007 Force two-norm initial, final = 1.11566 1.06679e-11 Force max component initial, final = 1.01609 7.54704e-12 Final line search alpha, max atom move = 1 7.54704e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73677 | 0.73677 | 0.73677 | 0.0 | 83.04 Neigh | 0.025701 | 0.025701 | 0.025701 | 0.0 | 2.90 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 3.26 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.13 Other | | 0.09439 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 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 : 167776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167776 -388.83679 -388.83679 505.71979 399.16045 195.08748 922.91145 -388.83679 0 167800 -388.8473 -388.8473 -33.293939 43.390131 -104.71869 -38.553262 -388.8473 0 167900 -388.84811 -388.84811 -4.6785871 -6.4803608 -7.146334 -0.40906649 -388.84811 0 168000 -388.84814 -388.84814 3.5658074 3.4810218 5.2541198 1.9622805 -388.84814 0 168100 -388.84815 -388.84815 0.011272478 -0.0077672187 0.14606898 -0.10448433 -388.84815 0 168200 -388.84815 -388.84815 0.023129402 0.00060115914 -0.014586996 0.083374041 -388.84815 0 168300 -388.84815 -388.84815 -0.00065862313 0.001042504 0.0018461914 -0.0048645647 -388.84815 0 168400 -388.84815 -388.84815 0.0037120043 0.0038251521 0.0035914392 0.0037194217 -388.84815 0 168478 -388.84815 -388.84815 0.00043072874 0.00051566889 0.00048921712 0.00028730022 -388.84815 0 Loop time of 0.606833 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 = -388.836789074 -388.848145236 -388.848145236 Force two-norm initial, final = 1.26983 1.2207e-06 Force max component initial, final = 1.09836 6.14176e-07 Final line search alpha, max atom move = 1 6.14176e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48498 | 0.48498 | 0.48498 | 0.0 | 79.92 Neigh | 0.037443 | 0.037443 | 0.037443 | 0.0 | 6.17 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 3.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.06309 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168478 -388.74427 -388.74427 453.28378 310.55752 180.57818 868.71566 -388.74427 0 168500 -388.75423 -388.75423 -13.201009 -20.36332 -12.100025 -7.1396808 -388.75423 0 168600 -388.75591 -388.75591 -2.7981961 -5.4734507 4.6003712 -7.5215088 -388.75591 0 168700 -388.75596 -388.75596 3.5053093 2.8079153 4.5338637 3.174149 -388.75596 0 168800 -388.75596 -388.75596 -0.34983474 -0.52934528 -0.12030806 -0.39985088 -388.75596 0 168900 -388.75596 -388.75596 0.0013603722 -0.011003127 0.0099999461 0.0050842976 -388.75596 0 169000 -388.75596 -388.75596 4.4031338e-06 -3.8058236e-06 -4.2447674e-06 2.1259992e-05 -388.75596 0 169084 -388.75596 -388.75596 1.6777471e-07 -4.2174983e-06 6.1950456e-06 -1.4742231e-06 -388.75596 0 Loop time of 0.557248 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744274969 -388.755961722 -388.755961722 Force two-norm initial, final = 1.16533 9.5028e-09 Force max component initial, final = 1.03469 7.38482e-09 Final line search alpha, max atom move = 1 7.38482e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43304 | 0.43304 | 0.43304 | 0.0 | 77.71 Neigh | 0.047266 | 0.047266 | 0.047266 | 0.0 | 8.48 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 3.47 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.13 Other | | 0.05675 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 115 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 : 169084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169084 -388.67216 -388.67216 427.78276 359.92128 171.30226 752.12473 -388.67216 0 169100 -388.68082 -388.68082 -561.59921 -447.81933 -598.69743 -638.28087 -388.68082 0 169200 -388.68432 -388.68432 -2.483032 -3.0582313 -2.9712952 -1.4195695 -388.68432 0 169300 -388.68436 -388.68436 1.0239068 0.53227948 1.5519775 0.98746333 -388.68436 0 169400 -388.68437 -388.68437 1.4327671 1.7964163 1.351639 1.1502458 -388.68437 0 169500 -388.68437 -388.68437 -0.046994266 -0.68812872 0.55452792 -0.007382002 -388.68437 0 169600 -388.68437 -388.68437 -0.06046449 -0.058390143 -0.062086099 -0.060917227 -388.68437 0 169700 -388.68437 -388.68437 -0.0073365813 -0.0064000532 -0.0071568019 -0.0084528888 -388.68437 0 169800 -388.68437 -388.68437 0.0019175895 0.016047112 -0.0050698786 -0.0052244649 -388.68437 0 169900 -388.68437 -388.68437 4.7317901e-06 -4.4770409e-05 8.9268094e-06 5.003897e-05 -388.68437 0 169904 -388.68437 -388.68437 1.3895082e-07 3.1087462e-07 -1.6118093e-06 1.7177871e-06 -388.68437 0 Loop time of 0.716229 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 = -388.672155815 -388.684367046 -388.684367046 Force two-norm initial, final = 1.0529 2.1603e-08 Force max component initial, final = 0.896655 6.04176e-09 Final line search alpha, max atom move = 1 6.04176e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56576 | 0.56576 | 0.56576 | 0.0 | 78.99 Neigh | 0.050779 | 0.050779 | 0.050779 | 0.0 | 7.09 Comm | 0.02452 | 0.02452 | 0.02452 | 0.0 | 3.42 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.15 Other | | 0.07394 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169904 -388.62616 -388.62616 311.61234 334.88848 95.488567 504.45996 -388.62616 0 170000 -388.63717 -388.63717 -79.111378 -111.89122 -77.392097 -48.050819 -388.63717 0 170100 -388.63798 -388.63798 -2.5253112 -6.2440874 2.4266264 -3.7584727 -388.63798 0 170200 -388.638 -388.638 -0.3086512 -0.30818669 -0.31525411 -0.3025128 -388.638 0 170300 -388.638 -388.638 0.082138845 -3.3135628 1.0421621 2.5178173 -388.638 0 170400 -388.638 -388.638 -0.011876429 -0.0095626157 -0.011546474 -0.014520197 -388.638 0 170500 -388.638 -388.638 -0.005032266 -0.0035628083 -0.0060942365 -0.0054397533 -388.638 0 170600 -388.638 -388.638 -0.00023016507 -0.00029544239 -7.9651093e-05 -0.00031540172 -388.638 0 170700 -388.638 -388.638 5.7038667e-08 5.0714015e-08 5.4020734e-08 6.6381252e-08 -388.638 0 170800 -388.638 -388.638 -4.684739e-08 -1.2689221e-08 -6.3594981e-08 -6.4257968e-08 -388.638 0 170900 -388.638 -388.638 -2.2472003e-08 -1.9235285e-08 -2.1016172e-08 -2.7164554e-08 -388.638 0 170945 -388.638 -388.638 -1.9438121e-09 -1.7189939e-09 -1.5583654e-09 -2.5540768e-09 -388.638 0 Loop time of 0.901937 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626156268 -388.638001026 -388.638001026 Force two-norm initial, final = 0.761638 4.37348e-12 Force max component initial, final = 0.602106 3.04751e-12 Final line search alpha, max atom move = 1 3.04751e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 80.46 Neigh | 0.047827 | 0.047827 | 0.047827 | 0.0 | 5.30 Comm | 0.030579 | 0.030579 | 0.030579 | 0.0 | 3.39 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.03 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.13 Other | | 0.09645 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 115 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170945 -388.60245 -388.60245 304.01703 331.86445 87.767067 492.41957 -388.60245 0 171000 -388.61084 -388.61084 -6.9358684 2.0499933 -5.9795199 -16.878079 -388.61084 0 171100 -388.61259 -388.61259 14.099037 19.382313 21.322656 1.5921415 -388.61259 0 171200 -388.61278 -388.61278 0.2256315 2.2688412 -0.57797084 -1.0139758 -388.61278 0 171300 -388.61278 -388.61278 -1.9907343 -1.895798 -1.9319111 -2.144494 -388.61278 0 171400 -388.61278 -388.61278 0.18397433 -0.43122546 1.0490095 -0.06586104 -388.61278 0 171500 -388.61278 -388.61278 0.17940355 -0.034762623 0.50405229 0.068921 -388.61278 0 171600 -388.61278 -388.61278 0.27298972 0.20010411 0.392993 0.22587206 -388.61278 0 171700 -388.61278 -388.61278 -0.017779678 -0.012878383 -0.022574205 -0.017886445 -388.61278 0 171800 -388.61278 -388.61278 7.1352623e-05 -0.00026303756 -4.406842e-06 0.00048150227 -388.61278 0 171900 -388.61278 -388.61278 -5.9661281e-06 -7.3579222e-06 -4.2651749e-06 -6.2752873e-06 -388.61278 0 171974 -388.61278 -388.61278 -1.9557965e-07 3.1851883e-06 -8.1405566e-07 -2.9578716e-06 -388.61278 0 Loop time of 0.905249 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602447643 -388.612783407 -388.612783407 Force two-norm initial, final = 0.739224 5.31526e-09 Force max component initial, final = 0.588472 3.81357e-09 Final line search alpha, max atom move = 1 3.81357e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71005 | 0.71005 | 0.71005 | 0.0 | 78.44 Neigh | 0.070303 | 0.070303 | 0.070303 | 0.0 | 7.77 Comm | 0.031051 | 0.031051 | 0.031051 | 0.0 | 3.43 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.12 Other | | 0.09252 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171974 -388.60881 -388.60881 403.65878 510.72675 129.73574 570.51386 -388.60881 0 172000 -388.61804 -388.61804 -32.499601 -22.161787 -30.548904 -44.788111 -388.61804 0 172100 -388.62444 -388.62444 -4.2742763 -5.3708074 -7.4530481 0.0010267134 -388.62444 0 172200 -388.6245 -388.6245 -3.0719448 -5.2160577 2.8533047 -6.8530815 -388.6245 0 172300 -388.62451 -388.62451 1.5996794 1.7569863 0.94084638 2.1012055 -388.62451 0 172400 -388.62451 -388.62451 -0.18138367 -0.055077324 -0.32806513 -0.16100854 -388.62451 0 172500 -388.62451 -388.62451 -0.13114644 -0.062442856 -0.24294226 -0.088054213 -388.62451 0 172600 -388.62451 -388.62451 -0.13471422 -0.031867347 -0.17851761 -0.1937577 -388.62451 0 172700 -388.62451 -388.62451 0.097557991 0.054657149 0.2896174 -0.051600579 -388.62451 0 172800 -388.62451 -388.62451 -0.012221833 -0.013083851 -0.011429616 -0.012152031 -388.62451 0 172900 -388.62451 -388.62451 -3.5513418e-05 0.00014091053 -0.00011579057 -0.00013166021 -388.62451 0 173000 -388.62451 -388.62451 -1.3641137e-05 0.00017656085 -6.1985307e-05 -0.00015549896 -388.62451 0 173100 -388.62451 -388.62451 -1.6034309e-06 -4.416479e-06 -2.9891569e-07 -9.4898066e-08 -388.62451 0 173200 -388.62451 -388.62451 -3.7234992e-09 -4.5989126e-09 -5.0048064e-09 -1.5667785e-09 -388.62451 0 173229 -388.62451 -388.62451 -8.9440195e-09 -3.5480116e-09 -1.3587443e-08 -9.6966042e-09 -388.62451 0 Loop time of 1.09917 on 1 procs for 1255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608811652 -388.624510533 -388.624510533 Force two-norm initial, final = 0.943707 2.15008e-11 Force max component initial, final = 0.683117 1.63027e-11 Final line search alpha, max atom move = 1 1.63027e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88478 | 0.88478 | 0.88478 | 0.0 | 80.49 Neigh | 0.059035 | 0.059035 | 0.059035 | 0.0 | 5.37 Comm | 0.036827 | 0.036827 | 0.036827 | 0.0 | 3.35 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.13 Other | | 0.1169 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173229 -388.63986 -388.63986 203.9711 201.21208 133.22221 277.47902 -388.63986 0 173300 -388.64144 -388.64144 3.0220642 -1.1988992 -2.3068232 12.571915 -388.64144 0 173400 -388.64148 -388.64148 0.071016175 -0.17020718 0.19697114 0.18628457 -388.64148 0 173500 -388.64148 -388.64148 -0.0088939749 -0.010862763 0.0097840579 -0.02560322 -388.64148 0 173600 -388.64148 -388.64148 -0.0054738229 0.011637437 -0.012048724 -0.016010182 -388.64148 0 173700 -388.64148 -388.64148 0.0001482393 0.0001449477 0.00011011802 0.00018965218 -388.64148 0 173800 -388.64148 -388.64148 2.1800887e-07 3.2654399e-07 1.2793953e-07 1.9954307e-07 -388.64148 0 173900 -388.64148 -388.64148 1.0810052e-10 3.0923335e-09 -7.4033569e-10 -2.0276963e-09 -388.64148 0 174000 -388.64148 -388.64148 -4.2847279e-09 6.2058008e-09 5.2878478e-10 -1.9588769e-08 -388.64148 0 174064 -388.64148 -388.64148 -4.165216e-09 -2.7500549e-09 -3.6937233e-09 -6.0518696e-09 -388.64148 0 Loop time of 0.719968 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 = -388.639860227 -388.641483757 -388.641483757 Force two-norm initial, final = 0.447825 1.01596e-11 Force max component initial, final = 0.332863 7.26093e-12 Final line search alpha, max atom move = 1 7.26093e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5795 | 0.5795 | 0.5795 | 0.0 | 80.49 Neigh | 0.037207 | 0.037207 | 0.037207 | 0.0 | 5.17 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 3.40 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.13 Other | | 0.07772 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 174064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174064 -388.6504 -388.6504 75.36978 90.530565 23.50587 112.0729 -388.6504 0 174100 -388.65061 -388.65061 -9.2503766 -9.0716604 -9.4051019 -9.2743675 -388.65061 0 174200 -388.65064 -388.65064 -0.55474078 -0.66891157 -0.5352016 -0.46010917 -388.65064 0 174300 -388.65064 -388.65064 -0.28099455 -0.46336392 -0.31256199 -0.067057755 -388.65064 0 174400 -388.65064 -388.65064 -0.37929047 0.0084545734 -0.83337382 -0.31295215 -388.65064 0 174500 -388.65064 -388.65064 0.0087429924 0.018929668 0.0075056252 -0.00020631603 -388.65064 0 174600 -388.65064 -388.65064 -0.00049143286 -0.00050804661 -0.00051093536 -0.0004553166 -388.65064 0 174700 -388.65064 -388.65064 -9.6270929e-07 9.9936626e-07 -7.1091151e-05 6.7203657e-05 -388.65064 0 174800 -388.65064 -388.65064 8.8608957e-08 -2.5459428e-06 2.4611238e-06 3.5064586e-07 -388.65064 0 174882 -388.65064 -388.65064 -1.7013862e-08 -1.3152952e-08 -2.3778597e-08 -1.4110037e-08 -388.65064 0 Loop time of 0.666837 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650397378 -388.650638173 -388.650638173 Force two-norm initial, final = 0.177823 4.30344e-11 Force max component initial, final = 0.134512 2.85456e-11 Final line search alpha, max atom move = 1 2.85456e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55544 | 0.55544 | 0.55544 | 0.0 | 83.29 Neigh | 0.015437 | 0.015437 | 0.015437 | 0.0 | 2.32 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.13 Other | | 0.0731 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 174882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174882 -388.64898 -388.64898 -13.135238 -16.033856 -4.0908077 -19.281052 -388.64898 0 174900 -388.64898 -388.64898 -0.26974545 1.211744 -1.8988122 -0.1221681 -388.64898 0 175000 -388.64899 -388.64899 0.035236819 0.066537217 0.10750071 -0.068327469 -388.64899 0 175100 -388.64899 -388.64899 -0.12470256 -0.11903025 -0.1988468 -0.056230611 -388.64899 0 175200 -388.64899 -388.64899 -0.0034778555 -0.0056612778 0.0055890829 -0.010361372 -388.64899 0 175300 -388.64899 -388.64899 0.00035372705 0.00038531174 0.00033796123 0.00033790817 -388.64899 0 175360 -388.64899 -388.64899 3.4190662e-07 2.5213368e-06 -2.6106229e-06 1.115006e-06 -388.64899 0 Loop time of 0.39071 on 1 procs for 478 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 = -388.648979005 -388.648986217 -388.648986217 Force two-norm initial, final = 0.0309404 3.16088e-08 Force max component initial, final = 0.0231459 6.94173e-09 Final line search alpha, max atom move = 1 6.94173e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33124 | 0.33124 | 0.33124 | 0.0 | 84.78 Neigh | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.48 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 3.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.14 Other | | 0.04432 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 175360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175360 -388.63668 -388.63668 -93.063577 -113.65495 -28.084243 -137.45154 -388.63668 0 175400 -388.63702 -388.63702 13.199774 4.910033 -5.2259863 39.915274 -388.63702 0 175500 -388.63707 -388.63707 0.34931479 -4.3904324 6.1651791 -0.72680233 -388.63707 0 175600 -388.63707 -388.63707 0.39205138 0.075033708 0.95787414 0.1432463 -388.63707 0 175700 -388.63707 -388.63707 -0.28046405 -0.78552265 0.41165422 -0.46752373 -388.63707 0 175800 -388.63707 -388.63707 -0.14873649 -0.035431264 -0.031576729 -0.37920147 -388.63707 0 175900 -388.63707 -388.63707 -0.13340692 -0.10970528 -0.085211407 -0.20530407 -388.63707 0 175932 -388.63707 -388.63707 -0.090374767 -0.043844938 -0.1386766 -0.088602765 -388.63707 0 Loop time of 0.491555 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 = -388.636676442 -388.637071551 -388.637071551 Force two-norm initial, final = 0.219882 0.000207246 Force max component initial, final = 0.164998 0.000166421 Final line search alpha, max atom move = 1 0.000166421 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39117 | 0.39117 | 0.39117 | 0.0 | 79.58 Neigh | 0.030851 | 0.030851 | 0.030851 | 0.0 | 6.28 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 3.46 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.05177 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 175932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175932 -388.61696 -388.61696 -213.54801 -218.63029 -131.46309 -290.55065 -388.61696 0 176000 -388.61898 -388.61898 25.322724 20.137852 30.004823 25.825498 -388.61898 0 176100 -388.61907 -388.61907 -0.41671087 0.4418572 -0.54911026 -1.1428795 -388.61907 0 176200 -388.61907 -388.61907 -0.91142865 -0.33328859 -0.63956321 -1.7614342 -388.61907 0 176300 -388.61907 -388.61907 -1.277952 0.91712464 -5.0198344 0.26885382 -388.61907 0 176400 -388.61907 -388.61907 0.0033286404 0.030068887 0.029306433 -0.049389399 -388.61907 0 176500 -388.61907 -388.61907 -0.019567887 -0.018652648 -0.019205776 -0.020845236 -388.61907 0 176600 -388.61907 -388.61907 -0.013787666 -0.013734928 -0.014143162 -0.013484907 -388.61907 0 176700 -388.61907 -388.61907 2.3379223e-06 5.8613094e-05 -0.00018392091 0.00013232159 -388.61907 0 176800 -388.61907 -388.61907 8.308936e-09 3.3328538e-08 -2.5416443e-08 1.7014712e-08 -388.61907 0 176883 -388.61907 -388.61907 4.7045437e-08 5.9018521e-08 5.378938e-08 2.8328411e-08 -388.61907 0 Loop time of 0.790867 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616957166 -388.619071064 -388.619071064 Force two-norm initial, final = 0.470795 1.01728e-10 Force max component initial, final = 0.348692 7.0792e-11 Final line search alpha, max atom move = 1 7.0792e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64978 | 0.64978 | 0.64978 | 0.0 | 82.16 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 3.61 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 3.30 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.13 Other | | 0.08525 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 176883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176883 -388.60058 -388.60058 -398.45827 -526.4651 -158.72064 -510.18907 -388.60058 0 176900 -388.60915 -388.60915 24.989067 -3.4370493 91.767051 -13.3628 -388.60915 0 177000 -388.61657 -388.61657 42.889304 19.351711 28.76466 80.551541 -388.61657 0 177100 -388.61754 -388.61754 -1.9108809 -2.7398072 -0.092826945 -2.9000087 -388.61754 0 177200 -388.61756 -388.61756 1.2608601 -0.1292504 0.83491988 3.0769108 -388.61756 0 177300 -388.61757 -388.61757 -0.57669961 -2.2967607 -0.22255203 0.78921386 -388.61757 0 177400 -388.61757 -388.61757 0.23722882 0.27386028 0.25604241 0.18178377 -388.61757 0 177500 -388.61757 -388.61757 -3.3304031e-05 4.3355201e-07 -0.00015355531 5.3209669e-05 -388.61757 0 177600 -388.61757 -388.61757 -0.00016496371 -0.00018126788 -0.00017180289 -0.00014182037 -388.61757 0 177673 -388.61757 -388.61757 -4.024621e-08 1.204039e-05 -7.5487883e-06 -4.6123404e-06 -388.61757 0 Loop time of 0.69358 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 = -388.600583678 -388.617572879 -388.617572879 Force two-norm initial, final = 0.910905 1.8079e-08 Force max component initial, final = 0.631404 1.44076e-08 Final line search alpha, max atom move = 1 1.44076e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54395 | 0.54395 | 0.54395 | 0.0 | 78.43 Neigh | 0.05334 | 0.05334 | 0.05334 | 0.0 | 7.69 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 3.47 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.07122 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 134 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 : 177673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177673 -388.63577 -388.63577 -382.08312 -374.18127 -114.6304 -657.43768 -388.63577 0 177700 -388.64545 -388.64545 40.895838 96.167189 35.906782 -9.3864558 -388.64545 0 177800 -388.64967 -388.64967 -18.790959 -29.769152 -13.628488 -12.975237 -388.64967 0 177900 -388.64998 -388.64998 -0.51760677 -0.90656613 -0.52256317 -0.12369101 -388.64998 0 178000 -388.64999 -388.64999 -0.18564771 -0.1732878 -0.21512096 -0.16853437 -388.64999 0 178100 -388.64999 -388.64999 -0.018867603 0.02701355 -0.028924878 -0.054691482 -388.64999 0 178200 -388.64999 -388.64999 0.028912519 0.032021914 0.035719686 0.018995957 -388.64999 0 178300 -388.64999 -388.64999 5.7583285e-07 -8.216962e-06 3.5030549e-06 6.4414057e-06 -388.64999 0 178400 -388.64999 -388.64999 4.4489976e-07 4.4242334e-07 4.490099e-07 4.4326603e-07 -388.64999 0 178500 -388.64999 -388.64999 2.2203295e-10 3.9900471e-11 -2.6936811e-10 8.9556649e-10 -388.64999 0 178554 -388.64999 -388.64999 -3.5912263e-09 -4.8544343e-09 -6.8371035e-09 9.1785894e-10 -388.64999 0 Loop time of 0.776372 on 1 procs for 881 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 = -388.63576505 -388.649992331 -388.649992331 Force two-norm initial, final = 0.933685 1.12164e-11 Force max component initial, final = 0.786488 8.16588e-12 Final line search alpha, max atom move = 1 8.16588e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60153 | 0.60153 | 0.60153 | 0.0 | 77.48 Neigh | 0.066757 | 0.066757 | 0.066757 | 0.0 | 8.60 Comm | 0.027274 | 0.027274 | 0.027274 | 0.0 | 3.51 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.12 Other | | 0.07968 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 177 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178554 -388.69251 -388.69251 -390.93499 -350.71147 -106.58187 -715.51164 -388.69251 0 178600 -388.7033 -388.7033 23.021229 47.015436 7.7672125 14.281039 -388.7033 0 178700 -388.70486 -388.70486 -0.19048896 -0.72244304 2.2453773 -2.0944011 -388.70486 0 178800 -388.70496 -388.70496 2.0997139 2.58349 4.240683 -0.52503119 -388.70496 0 178900 -388.70496 -388.70496 11.700807 10.632336 10.358599 14.111486 -388.70496 0 179000 -388.70497 -388.70497 -0.037178031 -0.057540574 -0.02761683 -0.026376689 -388.70497 0 179100 -388.70497 -388.70497 -0.10661051 -0.20935419 -0.12439558 0.013918256 -388.70497 0 179200 -388.70497 -388.70497 -0.017330878 -0.0093921216 -0.019974235 -0.022626276 -388.70497 0 179234 -388.70497 -388.70497 -0.016833083 -0.0090597834 -0.03736726 -0.0040722061 -388.70497 0 Loop time of 0.598985 on 1 procs for 680 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 = -388.692513202 -388.704965262 -388.704965262 Force two-norm initial, final = 0.985074 5.03775e-05 Force max component initial, final = 0.854779 4.45764e-05 Final line search alpha, max atom move = 1 4.45764e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46414 | 0.46414 | 0.46414 | 0.0 | 77.49 Neigh | 0.051632 | 0.051632 | 0.051632 | 0.0 | 8.62 Comm | 0.021097 | 0.021097 | 0.021097 | 0.0 | 3.52 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.13 Other | | 0.06121 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 139 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 : 179234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179234 -388.77231 -388.77231 -331.91317 -326.21292 -125.33938 -544.1872 -388.77231 0 179300 -388.7825 -388.7825 -43.903342 -6.6702094 -50.473517 -74.566301 -388.7825 0 179400 -388.78297 -388.78297 -5.4265124 -4.5713049 -6.7661542 -4.9420782 -388.78297 0 179500 -388.78298 -388.78298 -0.23865429 -0.72888513 -0.8954345 0.90835677 -388.78298 0 179600 -388.78298 -388.78298 -0.030751202 -0.04703968 -0.038130829 -0.0070830976 -388.78298 0 179700 -388.78298 -388.78298 -0.041869409 0.025960614 -0.088556089 -0.063012753 -388.78298 0 179800 -388.78298 -388.78298 -0.0078097486 -0.10251192 0.066015138 0.013067537 -388.78298 0 179900 -388.78298 -388.78298 0.010492898 0.01396904 0.0010958739 0.016413779 -388.78298 0 180000 -388.78298 -388.78298 0.00035334904 0.0010832203 -0.0012601912 0.001237018 -388.78298 0 180100 -388.78298 -388.78298 1.7189929e-06 1.0401306e-05 -3.4523094e-06 -1.7920176e-06 -388.78298 0 180200 -388.78298 -388.78298 3.5467871e-08 -2.1017738e-07 6.7886648e-07 -3.6228548e-07 -388.78298 0 180300 -388.78298 -388.78298 -3.6866323e-09 8.5596493e-09 -9.9725824e-09 -9.6469638e-09 -388.78298 0 180400 -388.78298 -388.78298 3.7089443e-09 6.2225458e-09 4.0508828e-09 8.5340416e-10 -388.78298 0 180440 -388.78298 -388.78298 6.3064381e-09 2.3141037e-09 1.5562656e-08 1.0425547e-09 -388.78298 0 Loop time of 1.02789 on 1 procs for 1206 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772312379 -388.78298385 -388.78298385 Force two-norm initial, final = 0.804856 2.01192e-11 Force max component initial, final = 0.649336 1.85503e-11 Final line search alpha, max atom move = 1 1.85503e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82989 | 0.82989 | 0.82989 | 0.0 | 80.74 Neigh | 0.052333 | 0.052333 | 0.052333 | 0.0 | 5.09 Comm | 0.03458 | 0.03458 | 0.03458 | 0.0 | 3.36 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.03 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.13 Other | | 0.1095 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 119 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 : 180440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180440 -388.86874 -388.86874 -337.42847 -257.52408 -191.09955 -563.6618 -388.86874 0 180500 -388.87824 -388.87824 19.44098 -5.6149057 -0.65513066 64.592977 -388.87824 0 180600 -388.87888 -388.87888 -14.970413 -3.555179 -10.282675 -31.073384 -388.87888 0 180700 -388.8789 -388.8789 -0.21702467 -0.9289053 -2.0516502 2.3294814 -388.8789 0 180800 -388.8789 -388.8789 -0.024762991 -0.024563413 -0.031491051 -0.01823451 -388.8789 0 180900 -388.8789 -388.8789 0.063434855 0.066298218 0.065237501 0.058768846 -388.8789 0 180950 -388.8789 -388.8789 -0.021856542 -0.020557218 -0.022059112 -0.022953297 -388.8789 0 Loop time of 0.488847 on 1 procs for 510 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 = -388.868739535 -388.878895907 -388.878895907 Force two-norm initial, final = 0.814941 4.52569e-05 Force max component initial, final = 0.671879 2.73604e-05 Final line search alpha, max atom move = 1 2.73604e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37455 | 0.37455 | 0.37455 | 0.0 | 76.62 Neigh | 0.048694 | 0.048694 | 0.048694 | 0.0 | 9.96 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 3.52 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.12 Other | | 0.04772 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180950 -388.98343 -388.98343 -499.55409 -372.15075 -197.97808 -928.53343 -388.98343 0 181000 -388.99852 -388.99852 22.763278 -80.281963 140.68482 7.8869823 -388.99852 0 181100 -388.99972 -388.99972 -6.2078467 -15.201204 4.9416957 -8.364032 -388.99972 0 181200 -388.99973 -388.99973 0.51583434 1.3111638 1.2072142 -0.97087503 -388.99973 0 181300 -388.99973 -388.99973 0.41585413 0.57421648 0.23312894 0.44021696 -388.99973 0 181400 -388.99973 -388.99973 -0.06294355 -0.06033046 -0.055802179 -0.072698011 -388.99973 0 181500 -388.99973 -388.99973 -0.12327641 -0.14222198 -0.10336599 -0.12424125 -388.99973 0 181600 -388.99973 -388.99973 -0.028444616 -0.030389455 -0.031316977 -0.023627416 -388.99973 0 181700 -388.99973 -388.99973 -0.0032685138 -0.0035776842 -0.0033315856 -0.0028962717 -388.99973 0 181800 -388.99973 -388.99973 3.1023378e-05 3.1435646e-05 3.4718627e-05 2.6915862e-05 -388.99973 0 181900 -388.99973 -388.99973 -3.7934888e-07 -4.7644225e-07 -3.8007739e-07 -2.8152702e-07 -388.99973 0 182000 -388.99973 -388.99973 1.162072e-09 -2.8215979e-09 5.466737e-09 8.4107685e-10 -388.99973 0 182100 -388.99973 -388.99973 1.0779491e-08 1.7190425e-08 6.9142036e-09 8.2338431e-09 -388.99973 0 182108 -388.99973 -388.99973 9.1995929e-10 1.1252298e-09 1.0754956e-09 5.5915247e-10 -388.99973 0 Loop time of 0.963036 on 1 procs for 1158 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983434351 -388.999728365 -388.999728365 Force two-norm initial, final = 1.25449 3.42253e-12 Force max component initial, final = 1.1057 1.33824e-12 Final line search alpha, max atom move = 1 1.33824e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79622 | 0.79622 | 0.79622 | 0.0 | 82.68 Neigh | 0.027906 | 0.027906 | 0.027906 | 0.0 | 2.90 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 3.29 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.14 Other | | 0.1057 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 182108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182108 -389.12263 -389.12263 -351.9344 -157.86683 -92.66693 -805.26945 -389.12263 0 182200 -389.13267 -389.13267 18.141718 36.215343 15.520699 2.6891109 -389.13267 0 182300 -389.13283 -389.13283 -0.60889158 -1.2190759 -0.30725555 -0.30034326 -389.13283 0 182400 -389.13284 -389.13284 1.3908777 1.1337745 2.6489734 0.38988527 -389.13284 0 182500 -389.13285 -389.13285 0.11686604 0.33668661 -0.24941319 0.26332471 -389.13285 0 182600 -389.13285 -389.13285 0.084891881 0.10827481 0.075089139 0.071311698 -389.13285 0 182700 -389.13285 -389.13285 0.015736007 0.015593608 0.015854866 0.015759548 -389.13285 0 182800 -389.13285 -389.13285 0.0042126259 0.0050804983 0.0063890293 0.0011683501 -389.13285 0 182900 -389.13285 -389.13285 -4.0076464e-06 -3.5616975e-06 -1.3141158e-05 4.6799159e-06 -389.13285 0 183000 -389.13285 -389.13285 -1.0001823e-05 -7.3753955e-06 -2.1997191e-05 -6.328831e-07 -389.13285 0 183100 -389.13285 -389.13285 -4.0769971e-10 3.5223031e-08 4.6735387e-08 -8.3181517e-08 -389.13285 0 183200 -389.13285 -389.13285 1.1167667e-08 2.6394408e-08 -3.0688425e-09 1.0177435e-08 -389.13285 0 183227 -389.13285 -389.13285 -1.5581944e-08 -2.1670381e-08 -1.9827569e-08 -5.2478813e-09 -389.13285 0 Loop time of 0.953584 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122633653 -389.13284712 -389.13284712 Force two-norm initial, final = 1.02948 3.59843e-11 Force max component initial, final = 0.957791 2.57524e-11 Final line search alpha, max atom move = 1 2.57524e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78121 | 0.78121 | 0.78121 | 0.0 | 81.92 Neigh | 0.035703 | 0.035703 | 0.035703 | 0.0 | 3.74 Comm | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.34 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.13 Other | | 0.1034 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 91 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 : 183227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183227 -389.25522 -389.25522 -289.50487 -109.03357 -71.940278 -687.54077 -389.25522 0 183300 -389.26305 -389.26305 -11.459691 34.535554 20.675034 -89.589662 -389.26305 0 183400 -389.26328 -389.26328 -12.519579 -14.438712 -14.27296 -8.8470639 -389.26328 0 183500 -389.26328 -389.26328 -0.16876129 0.10073199 -0.43891888 -0.16809697 -389.26328 0 183600 -389.26328 -389.26328 0.18366465 0.58228137 0.055828399 -0.087115832 -389.26328 0 183700 -389.26328 -389.26328 0.055466596 0.047592051 0.011538895 0.10726884 -389.26328 0 183768 -389.26328 -389.26328 0.00117062 -0.013471997 -0.0041976446 0.021181502 -389.26328 0 Loop time of 0.485066 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25522033 -389.263282983 -389.263282983 Force two-norm initial, final = 0.882162 3.03939e-05 Force max component initial, final = 0.817226 2.51813e-05 Final line search alpha, max atom move = 1 2.51813e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3707 | 0.3707 | 0.3707 | 0.0 | 76.42 Neigh | 0.048192 | 0.048192 | 0.048192 | 0.0 | 9.94 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 3.57 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.04814 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183768 -389.37884 -389.37884 -232.62168 -68.306285 -49.364474 -580.19429 -389.37884 0 183800 -389.38461 -389.38461 5.0299078 -15.531322 25.355099 5.2659463 -389.38461 0 183900 -389.38497 -389.38497 1.1144703 0.314324 6.4207708 -3.391684 -389.38497 0 184000 -389.38499 -389.38499 0.11425681 0.19867518 0.054994984 0.089100255 -389.38499 0 184100 -389.38499 -389.38499 -0.1448943 -0.15019576 -0.18976202 -0.094725111 -389.38499 0 184200 -389.38499 -389.38499 0.0033018662 0.00050665997 0.0040590296 0.005339909 -389.38499 0 184249 -389.38499 -389.38499 -0.00015162543 -6.2252151e-05 -0.00010309126 -0.00028953288 -389.38499 0 Loop time of 0.433138 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37883716 -389.384988162 -389.384988162 Force two-norm initial, final = 0.744852 1.02481e-06 Force max component initial, final = 0.689272 3.44037e-07 Final line search alpha, max atom move = 1 3.44037e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33864 | 0.33864 | 0.33864 | 0.0 | 78.18 Neigh | 0.03418 | 0.03418 | 0.03418 | 0.0 | 7.89 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 3.42 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.13 Other | | 0.04485 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 184249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184249 -389.48372 -389.48372 -98.471167 70.083571 7.5493837 -373.04646 -389.48372 0 184300 -389.48691 -389.48691 4.5843692 4.8827276 17.665421 -8.7950407 -389.48691 0 184400 -389.48697 -389.48697 -8.667091 -7.1786389 -12.611022 -6.211612 -389.48697 0 184500 -389.48698 -389.48698 0.20147712 0.1785749 0.25910477 0.16675169 -389.48698 0 184600 -389.48698 -389.48698 -0.066149029 -0.17705412 -0.093414684 0.072021712 -389.48698 0 184700 -389.48698 -389.48698 0.002153043 0.01249292 0.040411668 -0.04644546 -389.48698 0 184747 -389.48698 -389.48698 0.01782478 0.017705198 0.014206871 0.021562271 -389.48698 0 Loop time of 0.45277 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483721479 -389.486977616 -389.486977616 Force two-norm initial, final = 0.492047 3.73176e-05 Force max component initial, final = 0.443002 2.56126e-05 Final line search alpha, max atom move = 1 2.56126e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35077 | 0.35077 | 0.35077 | 0.0 | 77.47 Neigh | 0.039459 | 0.039459 | 0.039459 | 0.0 | 8.72 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.13 Other | | 0.04585 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 184747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184747 -389.55868 -389.55868 -56.788322 96.612463 50.501288 -317.47872 -389.55868 0 184800 -389.56022 -389.56022 3.4884289 10.022651 1.7023626 -1.2597268 -389.56022 0 184900 -389.56025 -389.56025 -0.27870197 -1.1769246 -0.70124187 1.0420606 -389.56025 0 185000 -389.56026 -389.56026 -0.37162561 -0.3450588 -0.47865389 -0.29116413 -389.56026 0 185100 -389.56026 -389.56026 0.51063025 0.12851779 1.061915 0.34145796 -389.56026 0 185200 -389.56026 -389.56026 0.00010422644 -0.0070057738 0.00050249401 0.0068159591 -389.56026 0 185300 -389.56026 -389.56026 0.0022842495 0.0029428878 0.0016834225 0.0022264381 -389.56026 0 185400 -389.56026 -389.56026 -5.9601998e-06 -4.6541897e-05 7.5457963e-06 2.1115501e-05 -389.56026 0 185500 -389.56026 -389.56026 -2.5818333e-07 -3.0173731e-07 -1.7617673e-07 -2.9663594e-07 -389.56026 0 185600 -389.56026 -389.56026 -5.7120517e-09 9.2184772e-09 5.0219718e-09 -3.1376604e-08 -389.56026 0 185638 -389.56026 -389.56026 4.3694363e-09 7.1904022e-09 -6.6971079e-09 1.2615015e-08 -389.56026 0 Loop time of 0.747171 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558684112 -389.560255551 -389.560255551 Force two-norm initial, final = 0.419091 2.00321e-11 Force max component initial, final = 0.376937 1.49819e-11 Final line search alpha, max atom move = 1 1.49819e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61925 | 0.61925 | 0.61925 | 0.0 | 82.88 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 2.88 Comm | 0.024338 | 0.024338 | 0.024338 | 0.0 | 3.26 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.14 Other | | 0.08082 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 185638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185638 -389.59962 -389.59962 -37.840878 32.932493 74.263865 -220.71899 -389.59962 0 185700 -389.60012 -389.60012 0.93886851 -0.91710493 2.582583 1.1511275 -389.60012 0 185800 -389.60013 -389.60013 -0.16063979 0.23507084 -0.12523331 -0.59175692 -389.60013 0 185900 -389.60013 -389.60013 -0.077870525 -0.10288617 -0.19596433 0.065238927 -389.60013 0 186000 -389.60013 -389.60013 0.25259702 0.24793031 0.27825891 0.23160184 -389.60013 0 186100 -389.60013 -389.60013 -0.012571536 0.010144679 -0.057214145 0.0093548573 -389.60013 0 186200 -389.60013 -389.60013 -0.066686423 -0.083322655 -0.0012445259 -0.11549209 -389.60013 0 186300 -389.60013 -389.60013 -0.024080855 -0.055049888 0.032128295 -0.049320971 -389.60013 0 186400 -389.60013 -389.60013 0.0011422464 -0.004524616 0.015968486 -0.0080171308 -389.60013 0 186429 -389.60013 -389.60013 -0.0042578827 -0.0038341814 -0.0019898254 -0.0069496413 -389.60013 0 Loop time of 0.659344 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.59961919 -389.600133371 -389.600133371 Force two-norm initial, final = 0.285495 1.16118e-05 Force max component initial, final = 0.262033 8.25227e-06 Final line search alpha, max atom move = 1 8.25227e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5478 | 0.5478 | 0.5478 | 0.0 | 83.08 Neigh | 0.017569 | 0.017569 | 0.017569 | 0.0 | 2.66 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 3.22 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.14 Other | | 0.07165 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 45 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 : 186429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186429 -389.6112 -389.6112 15.583311 -2.3575955 81.362564 -32.255035 -389.6112 0 186500 -389.61121 -389.61121 -0.2926618 -0.52454102 -0.16655916 -0.18688522 -389.61121 0 186600 -389.61121 -389.61121 -0.069897605 -0.11487707 -0.095317509 0.0005017591 -389.61121 0 186700 -389.61121 -389.61121 -0.031164035 -0.057262144 -0.043644766 0.0074148049 -389.61121 0 186800 -389.61121 -389.61121 0.0030730374 0.010406831 0.013233622 -0.014421341 -389.61121 0 186900 -389.61121 -389.61121 6.9464445e-05 7.1462777e-05 7.0588776e-05 6.6341782e-05 -389.61121 0 186933 -389.61121 -389.61121 1.5947901e-06 -1.0700027e-05 5.5550331e-06 9.9293642e-06 -389.61121 0 Loop time of 0.405448 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611198796 -389.611209049 -389.611209049 Force two-norm initial, final = 0.104008 2.41237e-08 Force max component initial, final = 0.0965852 1.27024e-08 Final line search alpha, max atom move = 1 1.27024e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34453 | 0.34453 | 0.34453 | 0.0 | 84.97 Neigh | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.37 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 3.24 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.13 Other | | 0.04562 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 186933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186933 -389.59858 -389.59858 58.601263 -28.410052 90.03947 114.17437 -389.59858 0 187000 -389.59876 -389.59876 -0.77362921 -2.0947861 1.8808088 -2.1069103 -389.59876 0 187100 -389.59876 -389.59876 -1.2805028 -0.18524631 -1.3740035 -2.2822587 -389.59876 0 187200 -389.59876 -389.59876 -1.3570506 -0.93163951 -2.2780215 -0.86149068 -389.59876 0 187300 -389.59876 -389.59876 -0.12501589 -0.19591663 -0.15126113 -0.027869906 -389.59876 0 187400 -389.59876 -389.59876 -0.60477402 -0.79880056 -0.5222943 -0.4932272 -389.59876 0 187500 -389.59876 -389.59876 -0.088227017 -0.032957338 -0.13813573 -0.093587978 -389.59876 0 187600 -389.59876 -389.59876 0.015083915 -0.02938984 0.014514924 0.060126661 -389.59876 0 187700 -389.59876 -389.59876 0.018551106 0.017750867 0.018247958 0.019654493 -389.59876 0 187800 -389.59876 -389.59876 8.9380566e-07 -6.5466446e-05 -1.4416523e-05 8.2564386e-05 -389.59876 0 187876 -389.59876 -389.59876 -3.8752486e-08 4.5687762e-07 5.3572866e-07 -1.1088637e-06 -389.59876 0 Loop time of 0.767829 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 = -389.598583974 -389.598758999 -389.598758999 Force two-norm initial, final = 0.181085 6.63012e-09 Force max component initial, final = 0.135538 1.46195e-09 Final line search alpha, max atom move = 1 1.46195e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64955 | 0.64955 | 0.64955 | 0.0 | 84.60 Neigh | 0.0073185 | 0.0073185 | 0.0073185 | 0.0 | 0.95 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 3.18 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.14 Other | | 0.08525 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187876 -389.5665 -389.5665 55.5578 12.012141 -52.736082 207.39734 -389.5665 0 187900 -389.56685 -389.56685 5.0122606 10.70384 6.8410585 -2.5081169 -389.56685 0 188000 -389.5669 -389.5669 0.1241637 1.1861533 -1.3027834 0.48912121 -389.5669 0 188100 -389.5669 -389.5669 -0.069496153 -0.076354873 -0.09559201 -0.036541578 -389.5669 0 188142 -389.5669 -389.5669 -0.03199348 -0.023196021 -0.036748205 -0.036036214 -389.5669 0 Loop time of 0.227098 on 1 procs for 266 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 = -389.566504592 -389.56690172 -389.56690172 Force two-norm initial, final = 0.261486 6.87845e-05 Force max component initial, final = 0.246222 4.3636e-05 Final line search alpha, max atom move = 1 4.3636e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17636 | 0.17636 | 0.17636 | 0.0 | 77.66 Neigh | 0.019501 | 0.019501 | 0.019501 | 0.0 | 8.59 Comm | 0.0080042 | 0.0080042 | 0.0080042 | 0.0 | 3.52 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.0229 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 188142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188142 -389.52785 -389.52785 59.674698 -72.56739 54.67889 196.91259 -389.52785 0 188200 -389.52847 -389.52847 -3.6126598 -5.2917247 -6.5848473 1.0385925 -389.52847 0 188300 -389.5285 -389.5285 -0.53901344 0.24863657 -0.8202096 -1.0454673 -389.5285 0 188400 -389.5285 -389.5285 -0.18106891 -0.21707878 -0.40493794 0.07881 -389.5285 0 188500 -389.5285 -389.5285 -0.029138074 -0.63045626 0.23035969 0.31268235 -389.5285 0 188600 -389.5285 -389.5285 0.00023144314 -0.005088246 0.0054177516 0.00036482382 -389.5285 0 188700 -389.5285 -389.5285 -2.5505535e-05 1.2386638e-05 -1.8386791e-05 -7.0516453e-05 -389.5285 0 188800 -389.5285 -389.5285 -3.4748303e-07 7.7505234e-07 -5.4714146e-06 3.6539132e-06 -389.5285 0 188900 -389.5285 -389.5285 1.617893e-07 -1.6902135e-07 8.5611167e-07 -2.0172243e-07 -389.5285 0 188946 -389.5285 -389.5285 -2.8647402e-08 -3.1744191e-08 -2.9081134e-08 -2.511688e-08 -389.5285 0 Loop time of 0.670324 on 1 procs for 804 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 = -389.527853727 -389.528497534 -389.528497534 Force two-norm initial, final = 0.271611 7.35342e-11 Force max component initial, final = 0.233791 3.76985e-11 Final line search alpha, max atom move = 1 3.76985e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55878 | 0.55878 | 0.55878 | 0.0 | 83.36 Neigh | 0.015685 | 0.015685 | 0.015685 | 0.0 | 2.34 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 3.27 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.14 Other | | 0.07282 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 188946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188946 -389.48041 -389.48041 23.438793 -120.22328 23.790415 166.74924 -389.48041 0 189000 -389.481 -389.481 1.4272829 5.6174697 -2.2300746 0.89445364 -389.481 0 189100 -389.48101 -389.48101 -0.41402094 0.4282328 -1.0731621 -0.59713357 -389.48101 0 189200 -389.48101 -389.48101 1.0115947 2.5613301 0.17320935 0.30024454 -389.48101 0 189300 -389.48101 -389.48101 -0.16976714 -0.1673391 -0.24097753 -0.1009848 -389.48101 0 189400 -389.48101 -389.48101 0.010419724 0.0087959943 0.011289021 0.011174155 -389.48101 0 189500 -389.48101 -389.48101 -0.0011778904 -0.0010652719 -0.0013285794 -0.00113982 -389.48101 0 189571 -389.48101 -389.48101 -6.0878086e-06 -4.5647754e-05 0.00011716208 -8.9777755e-05 -389.48101 0 Loop time of 0.549582 on 1 procs for 625 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 = -389.480412423 -389.481010625 -389.481010625 Force two-norm initial, final = 0.261365 1.87803e-07 Force max component initial, final = 0.197998 1.39126e-07 Final line search alpha, max atom move = 1 1.39126e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45491 | 0.45491 | 0.45491 | 0.0 | 82.77 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 3.13 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 3.25 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.15 Other | | 0.05868 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 189571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189571 -389.43096 -389.43096 4.0904585 -177.91801 17.001622 173.18776 -389.43096 0 189600 -389.43146 -389.43146 -6.2256873 -1.7184979 -8.7621311 -8.1964331 -389.43146 0 189700 -389.43148 -389.43148 0.66912675 1.1350386 0.23138929 0.64095237 -389.43148 0 189800 -389.43149 -389.43149 -0.015069857 -0.010671719 0.063520448 -0.0980583 -389.43149 0 189900 -389.43149 -389.43149 -0.011309831 -0.0036377948 -0.01011519 -0.020176507 -389.43149 0 190000 -389.43149 -389.43149 -0.00043490668 0.0039923026 -0.005115888 -0.00018113458 -389.43149 0 190088 -389.43149 -389.43149 -3.249839e-05 -5.0957242e-05 -4.6934322e-05 3.9639595e-07 -389.43149 0 Loop time of 0.458541 on 1 procs for 517 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 = -389.430963532 -389.431485903 -389.431485903 Force two-norm initial, final = 0.306319 8.25534e-08 Force max component initial, final = 0.211271 6.05238e-08 Final line search alpha, max atom move = 1 6.05238e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37172 | 0.37172 | 0.37172 | 0.0 | 81.07 Neigh | 0.021901 | 0.021901 | 0.021901 | 0.0 | 4.78 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 3.35 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Other | | 0.04882 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 190088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190088 -389.38453 -389.38453 4.5542358 -161.52731 8.5538456 166.63618 -389.38453 0 190100 -389.38487 -389.38487 -12.06524 -43.704919 11.870712 -4.3615123 -389.38487 0 190200 -389.38494 -389.38494 0.033057692 -0.42540222 0.36416375 0.16041154 -389.38494 0 190300 -389.38494 -389.38494 0.028042297 0.07063532 0.012965918 0.00052565439 -389.38494 0 190400 -389.38494 -389.38494 -0.0053269483 -0.0052358596 -0.0057744549 -0.0049705305 -389.38494 0 190500 -389.38494 -389.38494 -0.00065058992 -0.00067253728 -0.00068802548 -0.000591207 -389.38494 0 190600 -389.38494 -389.38494 7.8261594e-09 1.8761765e-07 -2.263715e-07 6.2232326e-08 -389.38494 0 190676 -389.38494 -389.38494 1.468654e-10 -3.7079096e-09 3.2232149e-09 9.2529091e-10 -389.38494 0 Loop time of 0.466934 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 = -389.384533527 -389.384938281 -389.384938281 Force two-norm initial, final = 0.28442 1.0205e-11 Force max component initial, final = 0.197879 4.40401e-12 Final line search alpha, max atom move = 1 4.40401e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39529 | 0.39529 | 0.39529 | 0.0 | 84.66 Neigh | 0.0061038 | 0.0061038 | 0.0061038 | 0.0 | 1.31 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 3.16 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.14 Other | | 0.05002 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 190676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190676 -389.34489 -389.34489 66.998669 -24.164245 21.075446 204.08481 -389.34489 0 190700 -389.34531 -389.34531 5.2941012 5.1427074 5.3508761 5.3887201 -389.34531 0 190800 -389.34536 -389.34536 0.47263166 1.0782869 -0.00099685559 0.34060493 -389.34536 0 190900 -389.34536 -389.34536 -0.20340286 0.27771782 -0.34554591 -0.54238048 -389.34536 0 191000 -389.34536 -389.34536 -0.025363172 -0.02958395 -0.019039985 -0.027465582 -389.34536 0 191100 -389.34536 -389.34536 0.00014154997 9.9458015e-06 0.00042304391 -8.339811e-06 -389.34536 0 191200 -389.34536 -389.34536 1.8949076e-07 1.1163559e-06 3.1308322e-06 -3.6787158e-06 -389.34536 0 191300 -389.34536 -389.34536 -9.295016e-08 3.5477295e-07 -1.1772325e-07 -5.1590017e-07 -389.34536 0 191384 -389.34536 -389.34536 5.7063994e-09 6.4590805e-09 6.3708343e-09 4.2892835e-09 -389.34536 0 Loop time of 0.593215 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344887969 -389.345361436 -389.345361436 Force two-norm initial, final = 0.25605 1.43621e-11 Force max component initial, final = 0.242355 7.67129e-12 Final line search alpha, max atom move = 1 7.67129e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48866 | 0.48866 | 0.48866 | 0.0 | 82.37 Neigh | 0.021672 | 0.021672 | 0.021672 | 0.0 | 3.65 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.29 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.13 Other | | 0.06241 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 191384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191384 -389.31618 -389.31618 111.89722 94.46916 26.61551 214.60698 -389.31618 0 191400 -389.31654 -389.31654 -73.989854 -117.77739 -49.017107 -55.175064 -389.31654 0 191500 -389.31662 -389.31662 1.0732142 1.3239473 0.94426052 0.95143478 -389.31662 0 191600 -389.31662 -389.31662 -0.036816918 -0.034553612 -0.044581883 -0.031315258 -389.31662 0 191700 -389.31662 -389.31662 -0.027333053 0.0058266786 -0.059900121 -0.027925718 -389.31662 0 191708 -389.31662 -389.31662 -0.0025020937 -0.0030309026 -0.001585652 -0.0028897266 -389.31662 0 Loop time of 0.252252 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3161812 -389.316623532 -389.316623532 Force two-norm initial, final = 0.288266 9.52916e-06 Force max component initial, final = 0.254877 3.59984e-06 Final line search alpha, max atom move = 1 3.59984e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19935 | 0.19935 | 0.19935 | 0.0 | 79.03 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 7.61 Comm | 0.0085795 | 0.0085795 | 0.0085795 | 0.0 | 3.40 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.12 Other | | 0.02471 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 191708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191708 -389.29703 -389.29703 86.929719 94.91669 5.5784954 160.29397 -389.29703 0 191800 -389.29724 -389.29724 -2.7164478 -9.8550049 1.2980834 0.40757825 -389.29724 0 191900 -389.29724 -389.29724 -0.88767781 -1.2651606 -1.7355849 0.33771212 -389.29724 0 192000 -389.29724 -389.29724 -0.46011172 -0.71230769 0.14174308 -0.80977054 -389.29724 0 192100 -389.29724 -389.29724 0.01622224 0.14787142 -0.05929392 -0.03991078 -389.29724 0 192200 -389.29724 -389.29724 0.0015471052 0.012628838 -0.0068416689 -0.0011458533 -389.29724 0 192300 -389.29724 -389.29724 4.1038021e-06 2.3443652e-05 4.5291828e-06 -1.5661429e-05 -389.29724 0 192400 -389.29724 -389.29724 3.2090422e-07 4.0558209e-07 6.6922137e-07 -1.1209078e-07 -389.29724 0 192500 -389.29724 -389.29724 -1.2149802e-09 1.7070811e-09 -7.0933895e-09 1.7413679e-09 -389.29724 0 192600 -389.29724 -389.29724 -1.5282047e-08 -2.8180206e-08 7.5895714e-10 -1.8424891e-08 -389.29724 0 192664 -389.29724 -389.29724 -8.2397242e-10 -1.7120898e-09 4.7354215e-10 -1.2333696e-09 -389.29724 0 Loop time of 0.720214 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297033478 -389.297241189 -389.297241189 Force two-norm initial, final = 0.225318 2.7817e-12 Force max component initial, final = 0.190401 2.03369e-12 Final line search alpha, max atom move = 1 2.03369e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60448 | 0.60448 | 0.60448 | 0.0 | 83.93 Neigh | 0.015855 | 0.015855 | 0.015855 | 0.0 | 2.20 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 3.19 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.13 Other | | 0.07582 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 192664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192664 -389.28548 -389.28548 47.773707 36.975474 -6.1538478 112.49949 -389.28548 0 192700 -389.28554 -389.28554 1.135886 2.8652542 -1.323197 1.8656009 -389.28554 0 192800 -389.28555 -389.28555 0.40863363 -0.39827179 1.7432477 -0.119075 -389.28555 0 192900 -389.28555 -389.28555 0.021639891 0.022686877 0.019093956 0.023138841 -389.28555 0 193000 -389.28555 -389.28555 0.0042509279 0.0068651902 0.0037999303 0.0020876632 -389.28555 0 193100 -389.28555 -389.28555 0.00087480008 0.00080597841 0.0013686038 0.00044981802 -389.28555 0 193200 -389.28555 -389.28555 -3.8649449e-06 -4.1029303e-06 -3.0930555e-06 -4.3988489e-06 -389.28555 0 193230 -389.28555 -389.28555 -1.6498634e-07 -1.7021302e-07 -1.7648812e-07 -1.4825788e-07 -389.28555 0 Loop time of 0.414336 on 1 procs for 566 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 = -389.285478502 -389.285550114 -389.285550114 Force two-norm initial, final = 0.142133 3.45959e-10 Force max component initial, final = 0.133645 2.09689e-10 Final line search alpha, max atom move = 1 2.09689e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34882 | 0.34882 | 0.34882 | 0.0 | 84.19 Neigh | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 2.10 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.19 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.04291 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 193230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193230 -389.27754 -389.27754 -13.085451 -94.552569 -19.714883 75.0111 -389.27754 0 193300 -389.27758 -389.27758 0.50880095 0.40437588 0.62662221 0.49540476 -389.27758 0 193400 -389.27758 -389.27758 -0.022728402 -0.031866669 -0.033780334 -0.0025382029 -389.27758 0 193500 -389.27758 -389.27758 -0.032037391 -0.020704915 -0.036606425 -0.038800833 -389.27758 0 193600 -389.27758 -389.27758 0.012747356 0.009063444 0.0093223214 0.019856302 -389.27758 0 193700 -389.27758 -389.27758 0.0011991266 0.00033750255 0.00083382283 0.0024260544 -389.27758 0 193800 -389.27758 -389.27758 4.7569356e-06 -7.4651681e-06 -1.2960214e-05 3.4696189e-05 -389.27758 0 193900 -389.27758 -389.27758 -3.3165204e-08 -3.3914553e-08 -5.161035e-08 -1.397071e-08 -389.27758 0 193918 -389.27758 -389.27758 -7.1581173e-07 -7.455061e-07 -7.4330799e-07 -6.586211e-07 -389.27758 0 Loop time of 0.510371 on 1 procs for 688 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 = -389.277543211 -389.277583495 -389.277583495 Force two-norm initial, final = 0.145912 1.47645e-09 Force max component initial, final = 0.112332 8.85785e-10 Final line search alpha, max atom move = 1 8.85785e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43228 | 0.43228 | 0.43228 | 0.0 | 84.70 Neigh | 0.0073359 | 0.0073359 | 0.0073359 | 0.0 | 1.44 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.05394 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 193918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193918 -389.27853 -389.27853 0.5733229 -49.084965 -18.403308 69.208241 -389.27853 0 194000 -389.27859 -389.27859 1.7144852 -0.06420493 1.9471103 3.2605503 -389.27859 0 194100 -389.27859 -389.27859 0.5307453 0.13730428 1.3360393 0.11889232 -389.27859 0 194200 -389.27859 -389.27859 0.25526366 0.36918624 0.02474493 0.37185982 -389.27859 0 194300 -389.27859 -389.27859 0.025320937 0.090854207 -0.19289315 0.17800175 -389.27859 0 194400 -389.27859 -389.27859 -0.005984097 -0.0062910147 -0.0054524492 -0.0062088272 -389.27859 0 194500 -389.27859 -389.27859 -6.181837e-06 -3.46498e-05 -8.8598458e-05 0.00010470275 -389.27859 0 194600 -389.27859 -389.27859 5.292518e-07 -1.4527021e-07 6.0979449e-07 1.1232311e-06 -389.27859 0 194620 -389.27859 -389.27859 -2.1595398e-07 -2.0278578e-07 -2.9840255e-07 -1.4667361e-07 -389.27859 0 Loop time of 0.555382 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 = -389.278528283 -389.278588472 -389.278588472 Force two-norm initial, final = 0.106658 5.48251e-10 Force max component initial, final = 0.0822212 3.54521e-10 Final line search alpha, max atom move = 1 3.54521e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47419 | 0.47419 | 0.47419 | 0.0 | 85.38 Neigh | 0.0028982 | 0.0028982 | 0.0028982 | 0.0 | 0.52 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 3.11 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.14 Other | | 0.0601 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 194620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194620 -389.2896 -389.2896 -37.95929 -109.71416 -37.277111 33.113402 -389.2896 0 194700 -389.28975 -389.28975 0.66305842 0.5993572 0.71396183 0.67585623 -389.28975 0 194800 -389.28975 -389.28975 -0.00079555277 0.012027261 -0.012402286 -0.0020116328 -389.28975 0 194900 -389.28975 -389.28975 0.0046586888 -0.00091524113 -0.0048850246 0.019776332 -389.28975 0 195000 -389.28975 -389.28975 -0.00043964344 -0.0084754628 0.0042321401 0.0029243924 -389.28975 0 195100 -389.28975 -389.28975 -7.1825203e-05 -8.2428144e-05 -8.1351314e-05 -5.1696151e-05 -389.28975 0 195200 -389.28975 -389.28975 -8.4989347e-08 -7.3927944e-07 4.5076735e-07 3.3544046e-08 -389.28975 0 195300 -389.28975 -389.28975 -5.8099741e-08 -7.8632499e-08 -5.036544e-08 -4.5301286e-08 -389.28975 0 195400 -389.28975 -389.28975 5.7823063e-09 5.2831844e-09 1.5239942e-08 -3.1762077e-09 -389.28975 0 195444 -389.28975 -389.28975 -2.1166609e-09 -2.7663435e-09 -8.8664762e-10 -2.6969916e-09 -389.28975 0 Loop time of 0.647135 on 1 procs for 824 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 = -389.289600707 -389.289748767 -389.289748767 Force two-norm initial, final = 0.151478 6.12473e-12 Force max component initial, final = 0.130344 3.28686e-12 Final line search alpha, max atom move = 1 3.28686e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 85.23 Neigh | 0.005218 | 0.005218 | 0.005218 | 0.0 | 0.81 Comm | 0.02009 | 0.02009 | 0.02009 | 0.0 | 3.10 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.14 Other | | 0.06925 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 195444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195444 -389.31129 -389.31129 42.662689 65.307512 -17.49231 80.172863 -389.31129 0 195500 -389.31141 -389.31141 -1.5245563 -2.5705994 -1.1495753 -0.8534943 -389.31141 0 195600 -389.31142 -389.31142 0.043797446 0.49802294 -0.3857323 0.019101692 -389.31142 0 195700 -389.31142 -389.31142 -0.27786651 -0.1589965 -0.27508089 -0.39952214 -389.31142 0 195800 -389.31142 -389.31142 0.12039567 -0.14327809 0.29981685 0.20464824 -389.31142 0 195900 -389.31142 -389.31142 -8.6891608e-05 -0.0024645983 0.0017237892 0.00048013429 -389.31142 0 195937 -389.31142 -389.31142 5.3244979e-07 0.00029392107 -0.00037247935 8.0155624e-05 -389.31142 0 Loop time of 0.397582 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311287428 -389.311416481 -389.311416481 Force two-norm initial, final = 0.132179 5.74563e-07 Force max component initial, final = 0.0952442 4.42555e-07 Final line search alpha, max atom move = 1 4.42555e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33592 | 0.33592 | 0.33592 | 0.0 | 84.49 Neigh | 0.0056009 | 0.0056009 | 0.0056009 | 0.0 | 1.41 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 3.16 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.13 Other | | 0.04288 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 195937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195937 -389.34014 -389.34014 96.617789 162.76368 -4.5462806 131.63597 -389.34014 0 196000 -389.3403 -389.3403 -3.0069516 -10.173584 1.3667632 -0.21403406 -389.3403 0 196100 -389.34031 -389.34031 -0.21732872 -0.24688392 -0.21588503 -0.1892172 -389.34031 0 196200 -389.34031 -389.34031 -0.13478551 -0.016583252 -0.20967012 -0.17810317 -389.34031 0 196300 -389.34031 -389.34031 0.0094968387 -0.089385525 0.052824724 0.065051317 -389.34031 0 196348 -389.34031 -389.34031 0.0083985926 0.022909845 0.011197879 -0.0089119461 -389.34031 0 Loop time of 0.330296 on 1 procs for 411 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 = -389.340142286 -389.340313099 -389.340313099 Force two-norm initial, final = 0.25221 3.34907e-05 Force max component initial, final = 0.193372 2.72182e-05 Final line search alpha, max atom move = 1 2.72182e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.271 | 0.271 | 0.271 | 0.0 | 82.05 Neigh | 0.014318 | 0.014318 | 0.014318 | 0.0 | 4.33 Comm | 0.010736 | 0.010736 | 0.010736 | 0.0 | 3.25 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.15 Other | | 0.03367 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 196348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196348 -389.37214 -389.37214 110.39692 149.91348 4.0917884 177.18549 -389.37214 0 196400 -389.37238 -389.37238 -1.6297785 -4.6183707 5.221898 -5.4928629 -389.37238 0 196500 -389.3724 -389.3724 0.15906731 -0.636507 0.64214065 0.47156829 -389.3724 0 196600 -389.3724 -389.3724 -0.079935301 -0.1979582 0.082077627 -0.12392533 -389.3724 0 196700 -389.3724 -389.3724 0.00074338853 0.0091646012 -0.016069925 0.0091354892 -389.3724 0 196800 -389.3724 -389.3724 -4.1979518e-06 4.5531554e-07 6.0062196e-06 -1.9055391e-05 -389.3724 0 196900 -389.3724 -389.3724 7.6466138e-09 2.7883877e-07 -2.4362131e-07 -1.2277622e-08 -389.3724 0 Loop time of 0.414525 on 1 procs for 552 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 = -389.372135098 -389.372396319 -389.372396319 Force two-norm initial, final = 0.279874 7.89391e-10 Force max component initial, final = 0.210534 3.31342e-10 Final line search alpha, max atom move = 1 3.31342e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 82.48 Neigh | 0.01667 | 0.01667 | 0.01667 | 0.0 | 4.02 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 3.25 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.15 Other | | 0.04179 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 196900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196900 -389.4032 -389.4032 -46.973408 9.2987284 -15.444799 -134.77415 -389.4032 0 197000 -389.40362 -389.40362 -0.34197002 -0.27505208 -0.43709844 -0.31375954 -389.40362 0 197100 -389.40362 -389.40362 0.1010113 0.15040701 0.035940146 0.11668673 -389.40362 0 197200 -389.40362 -389.40362 0.15314311 -0.038869271 0.28115927 0.21713934 -389.40362 0 197300 -389.40362 -389.40362 -0.011325703 -0.028221875 -0.0061317786 0.00037654424 -389.40362 0 197400 -389.40362 -389.40362 -0.003808749 0.017560285 -0.012140866 -0.016845666 -389.40362 0 197500 -389.40362 -389.40362 0.0001961988 0.00018293968 0.00034636469 5.9292037e-05 -389.40362 0 197600 -389.40362 -389.40362 3.018027e-08 -2.1427011e-07 1.1147234e-06 -8.099125e-07 -389.40362 0 197700 -389.40362 -389.40362 7.0294345e-08 7.7870953e-08 5.784235e-08 7.5169731e-08 -389.40362 0 197800 -389.40362 -389.40362 -5.2825202e-10 -1.1124773e-10 1.4290606e-08 -1.5764115e-08 -389.40362 0 197857 -389.40362 -389.40362 -1.1301913e-09 2.0230988e-09 2.2682835e-10 -5.6405011e-09 -389.40362 0 Loop time of 0.705867 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403199814 -389.403622182 -389.403622182 Force two-norm initial, final = 0.172324 7.4632e-12 Force max component initial, final = 0.160167 6.7039e-12 Final line search alpha, max atom move = 1 6.7039e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5934 | 0.5934 | 0.5934 | 0.0 | 84.07 Neigh | 0.015731 | 0.015731 | 0.015731 | 0.0 | 2.23 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 3.17 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.14 Other | | 0.0732 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 197857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197857 -389.42951 -389.42951 -75.807134 -34.318054 -14.280224 -178.82312 -389.42951 0 197900 -389.42995 -389.42995 -3.6311968 -2.4030355 -1.8928884 -6.5976664 -389.42995 0 198000 -389.42997 -389.42997 1.2411778 -1.5305894 3.5216471 1.7324759 -389.42997 0 198100 -389.42998 -389.42998 0.61494752 0.47894782 0.41724237 0.94865237 -389.42998 0 198200 -389.42998 -389.42998 0.88806217 0.82928504 1.3543126 0.48058891 -389.42998 0 198300 -389.42998 -389.42998 -0.057659837 -0.05851916 -0.079217823 -0.03524253 -389.42998 0 198326 -389.42998 -389.42998 -0.0079932557 -0.049726682 0.025984152 -0.00023723752 -389.42998 0 Loop time of 0.358383 on 1 procs for 469 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 = -389.429514333 -389.429975711 -389.429975711 Force two-norm initial, final = 0.223171 7.44896e-05 Force max component initial, final = 0.212491 5.90778e-05 Final line search alpha, max atom move = 1 5.90778e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28842 | 0.28842 | 0.28842 | 0.0 | 80.48 Neigh | 0.021861 | 0.021861 | 0.021861 | 0.0 | 6.10 Comm | 0.011888 | 0.011888 | 0.011888 | 0.0 | 3.32 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.12 Other | | 0.03569 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 198326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198326 -389.44464 -389.44464 -18.893363 -12.760085 -18.6184 -25.301604 -389.44464 0 198400 -389.44469 -389.44469 -6.4631857 -5.5006505 -8.0582255 -5.830681 -389.44469 0 198500 -389.44469 -389.44469 -0.022779314 -0.020939643 -0.027251091 -0.020147208 -389.44469 0 198600 -389.44469 -389.44469 -0.0012816366 -0.0017791113 -0.00092672532 -0.0011390731 -389.44469 0 198700 -389.44469 -389.44469 -1.2141492e-06 -2.9844621e-06 -3.6673316e-06 3.009346e-06 -389.44469 0 198735 -389.44469 -389.44469 5.2525618e-05 -2.6475387e-05 0.0001207353 6.331694e-05 -389.44469 0 Loop time of 0.294272 on 1 procs for 409 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 = -389.444640624 -389.444689951 -389.444689951 Force two-norm initial, final = 0.0467566 1.65618e-07 Force max component initial, final = 0.0300605 1.4344e-07 Final line search alpha, max atom move = 1 1.4344e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24862 | 0.24862 | 0.24862 | 0.0 | 84.48 Neigh | 0.0058632 | 0.0058632 | 0.0058632 | 0.0 | 1.99 Comm | 0.0091748 | 0.0091748 | 0.0091748 | 0.0 | 3.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.13 Other | | 0.03017 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 17 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 : 198735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198735 -389.44288 -389.44288 -59.8862 -50.88764 -44.528538 -84.242422 -389.44288 0 198800 -389.44295 -389.44295 -4.0959908 -4.9780164 -3.4996618 -3.8102944 -389.44295 0 198900 -389.44296 -389.44296 1.0943272 0.1547341 1.6083635 1.519884 -389.44296 0 199000 -389.44296 -389.44296 1.0108231 0.82039858 1.6875674 0.52450324 -389.44296 0 199100 -389.44296 -389.44296 -0.24247936 -0.41457172 -0.011113977 -0.30175239 -389.44296 0 199200 -389.44296 -389.44296 -0.00028738096 -0.00085898435 0.0010698767 -0.0010730352 -389.44296 0 199300 -389.44296 -389.44296 3.0965631e-05 -8.0869506e-05 6.2242895e-05 0.00011152351 -389.44296 0 199400 -389.44296 -389.44296 2.9095118e-05 1.8103283e-05 4.7607461e-05 2.157461e-05 -389.44296 0 199500 -389.44296 -389.44296 -5.0359594e-09 -1.3687897e-08 -2.4244851e-08 2.2824869e-08 -389.44296 0 199600 -389.44296 -389.44296 -6.5162167e-09 1.0069631e-09 -1.813783e-08 -2.4177827e-09 -389.44296 0 199638 -389.44296 -389.44296 -5.4008875e-09 -6.8077731e-09 -5.019742e-09 -4.3751475e-09 -389.44296 0 Loop time of 0.659164 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442876817 -389.442955677 -389.442955677 Force two-norm initial, final = 0.129323 1.17409e-11 Force max component initial, final = 0.100083 8.08691e-12 Final line search alpha, max atom move = 1 8.08691e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56366 | 0.56366 | 0.56366 | 0.0 | 85.51 Neigh | 0.0062411 | 0.0062411 | 0.0062411 | 0.0 | 0.95 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 3.05 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.14 Other | | 0.06806 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 199638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199638 -389.41976 -389.41976 -146.91374 -152.56658 -54.644079 -233.53056 -389.41976 0 199700 -389.42003 -389.42003 6.9761728 4.4822165 8.4996795 7.9466224 -389.42003 0 199800 -389.42004 -389.42004 1.171359 1.0142066 1.0752136 1.4246569 -389.42004 0 199900 -389.42004 -389.42004 -9.9097163e-05 -0.026210174 0.038083392 -0.01217051 -389.42004 0 200000 -389.42004 -389.42004 0.00016994394 0.0001998722 0.00028792976 2.2029868e-05 -389.42004 0 200035 -389.42004 -389.42004 0.0059700497 -0.00014417814 0.0023161864 0.015738141 -389.42004 0 Loop time of 0.320958 on 1 procs for 397 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 = -389.419755422 -389.420043471 -389.420043471 Force two-norm initial, final = 0.338885 1.90603e-05 Force max component initial, final = 0.277411 1.86954e-05 Final line search alpha, max atom move = 1 1.86954e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25693 | 0.25693 | 0.25693 | 0.0 | 80.05 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 6.52 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 3.31 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.12 Other | | 0.03202 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 200035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200035 -389.36653 -389.36653 23.219653 -40.254432 -20.429679 130.34307 -389.36653 0 200100 -389.36746 -389.36746 0.47697877 0.26419373 -0.47440719 1.6411498 -389.36746 0 200200 -389.36746 -389.36746 1.3106548 2.2203575 0.16112165 1.5504852 -389.36746 0 200300 -389.36746 -389.36746 0.84233431 1.0284973 0.19239913 1.3061065 -389.36746 0 200400 -389.36747 -389.36747 -2.0439832 -1.7803559 -4.2439712 -0.10762254 -389.36747 0 200500 -389.36747 -389.36747 0.099271264 0.3454588 -0.077996049 0.030351042 -389.36747 0 200600 -389.36747 -389.36747 0.11191926 0.22563278 -0.051014281 0.16113927 -389.36747 0 200700 -389.36747 -389.36747 0.046208214 0.045225893 0.065801912 0.027596837 -389.36747 0 200800 -389.36747 -389.36747 -6.3706279e-05 -0.00010974573 0.00013538572 -0.00021675882 -389.36747 0 200900 -389.36747 -389.36747 -6.5312007e-07 1.0253811e-05 -2.9205503e-06 -9.2926204e-06 -389.36747 0 201000 -389.36747 -389.36747 -4.0307615e-07 1.9461045e-07 -2.0600563e-08 -1.3832383e-06 -389.36747 0 201045 -389.36747 -389.36747 4.2655852e-09 6.7545384e-09 -4.0298236e-09 1.0072041e-08 -389.36747 0 Loop time of 0.730538 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 = -389.366528937 -389.367466061 -389.367466061 Force two-norm initial, final = 0.204565 1.79039e-11 Force max component initial, final = 0.154803 1.1961e-11 Final line search alpha, max atom move = 1 1.1961e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62654 | 0.62654 | 0.62654 | 0.0 | 85.76 Neigh | 0.0041449 | 0.0041449 | 0.0041449 | 0.0 | 0.57 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.08 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.13 Other | | 0.07622 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 201045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201045 -389.28427 -389.28427 180.8299 80.497952 24.709722 437.28202 -389.28427 0 201100 -389.28763 -389.28763 -12.01424 20.269925 -14.599836 -41.712808 -389.28763 0 201200 -389.28771 -389.28771 0.42787753 -0.25256485 0.56407638 0.97212105 -389.28771 0 201300 -389.28771 -389.28771 0.038576037 -0.65788922 0.9636333 -0.19001597 -389.28771 0 201400 -389.28771 -389.28771 0.15142262 0.15240638 0.15122266 0.15063881 -389.28771 0 201500 -389.28771 -389.28771 -0.0022718093 -0.013525413 0.021618622 -0.014908638 -389.28771 0 201539 -389.28771 -389.28771 -0.003200509 -0.0035529138 -0.0029781474 -0.0030704656 -389.28771 0 Loop time of 0.390727 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 = -389.284268219 -389.287710995 -389.287710995 Force two-norm initial, final = 0.573654 6.65146e-06 Force max component initial, final = 0.51936 4.22142e-06 Final line search alpha, max atom move = 1 4.22142e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31247 | 0.31247 | 0.31247 | 0.0 | 79.97 Neigh | 0.026451 | 0.026451 | 0.026451 | 0.0 | 6.77 Comm | 0.01301 | 0.01301 | 0.01301 | 0.0 | 3.33 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03823 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 201539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201539 -389.18315 -389.18315 330.90216 211.06676 92.655799 688.98393 -389.18315 0 201600 -389.18977 -389.18977 -8.7648956 -21.897582 -12.492428 8.0953227 -389.18977 0 201700 -389.18985 -389.18985 0.19138496 0.22242328 -0.20822012 0.55995171 -389.18985 0 201800 -389.18986 -389.18986 -0.19020564 -0.1926088 -0.13527588 -0.24273224 -389.18986 0 201900 -389.18986 -389.18986 -0.26939429 -0.23552498 -0.28761048 -0.28504739 -389.18986 0 202000 -389.18986 -389.18986 -0.01208397 -0.010307125 -0.017623905 -0.0083208786 -389.18986 0 202015 -389.18986 -389.18986 0.00060503173 0.00034273374 0.0016715356 -0.00019917412 -389.18986 0 Loop time of 0.408243 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183145829 -389.189857573 -389.189857573 Force two-norm initial, final = 0.913928 4.41853e-06 Force max component initial, final = 0.818511 1.98654e-06 Final line search alpha, max atom move = 1 1.98654e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31464 | 0.31464 | 0.31464 | 0.0 | 77.07 Neigh | 0.039162 | 0.039162 | 0.039162 | 0.0 | 9.59 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 3.46 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.12 Other | | 0.03972 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 202015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202015 -389.07246 -389.07246 318.35237 119.44679 53.757902 781.85241 -389.07246 0 202100 -389.0805 -389.0805 -5.8897702 -5.272288 -6.3512018 -6.0458209 -389.0805 0 202200 -389.08056 -389.08056 0.3341594 3.6761818 -2.0353535 -0.63835009 -389.08056 0 202300 -389.08056 -389.08056 -0.99913618 -0.96214199 -1.0323666 -1.0028999 -389.08056 0 202400 -389.08057 -389.08057 0.77768938 0.65107533 1.0425633 0.6394295 -389.08057 0 202500 -389.08057 -389.08057 -0.62885551 -0.80600616 -0.50597344 -0.57458692 -389.08057 0 202600 -389.08057 -389.08057 -0.48440995 -0.42849445 -0.46297691 -0.56175848 -389.08057 0 202700 -389.08057 -389.08057 -0.23765281 -0.26020397 -0.25155373 -0.20120072 -389.08057 0 202800 -389.08057 -389.08057 0.035842063 0.071317564 -0.1358657 0.17207432 -389.08057 0 202900 -389.08057 -389.08057 0.0084271725 0.033678993 0.016079348 -0.024476824 -389.08057 0 203000 -389.08057 -389.08057 0.00090286428 -0.0067018768 -0.044941101 0.05435157 -389.08057 0 203100 -389.08057 -389.08057 -0.00017058259 0.00050789675 7.506667e-06 -0.0010271512 -389.08057 0 203200 -389.08057 -389.08057 6.8558337e-05 9.6882002e-05 9.1044621e-05 1.7748389e-05 -389.08057 0 203300 -389.08057 -389.08057 -4.4419839e-07 -1.7889627e-06 -3.3294663e-08 4.8966217e-07 -389.08057 0 203400 -389.08057 -389.08057 -4.0260733e-08 -1.4921409e-08 -5.2401497e-08 -5.3459292e-08 -389.08057 0 203469 -389.08057 -389.08057 2.3372811e-09 2.1737982e-08 -5.1613962e-09 -9.5647428e-09 -389.08057 0 Loop time of 1.12844 on 1 procs for 1454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072458607 -389.080565483 -389.080565483 Force two-norm initial, final = 0.995038 3.02632e-11 Force max component initial, final = 0.929268 2.58567e-11 Final line search alpha, max atom move = 1 2.58567e-11 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93663 | 0.93663 | 0.93663 | 0.0 | 83.00 Neigh | 0.036213 | 0.036213 | 0.036213 | 0.0 | 3.21 Comm | 0.036301 | 0.036301 | 0.036301 | 0.0 | 3.22 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.13 Other | | 0.1176 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 203469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203469 -388.95715 -388.95715 423.92989 228.85012 134.53741 908.40214 -388.95715 0 203500 -388.96701 -388.96701 -33.635318 31.768135 31.636921 -164.31101 -388.96701 0 203600 -388.96796 -388.96796 -2.8370247 18.352384 -8.9585956 -17.904862 -388.96796 0 203700 -388.96805 -388.96805 0.086232641 -1.0816616 0.059162404 1.2811971 -388.96805 0 203800 -388.96805 -388.96805 -1.1214529 -2.1888595 -0.014359534 -1.1611399 -388.96805 0 203900 -388.96805 -388.96805 -0.12214833 0.17019778 -0.2628635 -0.27377926 -388.96805 0 204000 -388.96805 -388.96805 -0.044447955 -0.08619946 0.049230564 -0.09637497 -388.96805 0 204100 -388.96805 -388.96805 -0.0064187419 -0.0010454491 -0.012206998 -0.0060037784 -388.96805 0 204200 -388.96805 -388.96805 -1.3329138e-05 -4.2994433e-06 -0.00011388895 7.8200982e-05 -388.96805 0 204300 -388.96805 -388.96805 1.7853285e-08 8.9229321e-07 -1.0682433e-06 2.2950996e-07 -388.96805 0 204324 -388.96805 -388.96805 2.0323576e-06 1.9131381e-06 1.3563531e-06 2.8275816e-06 -388.96805 0 Loop time of 0.679797 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957150234 -388.968051145 -388.968051145 Force two-norm initial, final = 1.17771 4.37367e-09 Force max component initial, final = 1.08023 3.3622e-09 Final line search alpha, max atom move = 1 3.3622e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53165 | 0.53165 | 0.53165 | 0.0 | 78.21 Neigh | 0.057393 | 0.057393 | 0.057393 | 0.0 | 8.44 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 3.45 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.12 Other | | 0.06631 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 153 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204324 -388.85135 -388.85135 492.69895 375.12855 205.23347 897.73483 -388.85135 0 204400 -388.86244 -388.86244 -31.680162 -74.416844 -32.535282 11.911641 -388.86244 0 204500 -388.86265 -388.86265 0.38417246 1.5233193 -0.66779984 0.29699794 -388.86265 0 204600 -388.86265 -388.86265 -1.4532645 -1.2741374 -1.2676258 -1.8180304 -388.86265 0 204700 -388.86265 -388.86265 0.39179036 0.54372599 -0.43535278 1.0669979 -388.86265 0 204800 -388.86265 -388.86265 0.16973852 0.087389677 0.18075025 0.24107565 -388.86265 0 204900 -388.86265 -388.86265 0.0033245444 0.0069714899 -0.001117534 0.0041196775 -388.86265 0 205000 -388.86265 -388.86265 0.056480684 0.046576062 0.070531281 0.052334708 -388.86265 0 205100 -388.86265 -388.86265 -0.00033322014 0.0045731117 -0.00040880101 -0.0051639712 -388.86265 0 205200 -388.86265 -388.86265 -0.00059234341 -0.00059674487 -0.00066951717 -0.00051076818 -388.86265 0 205300 -388.86265 -388.86265 -5.5257383e-08 5.0813847e-07 -3.4691685e-07 -3.2699377e-07 -388.86265 0 205384 -388.86265 -388.86265 5.5417802e-08 4.2728184e-07 2.199474e-07 -4.8097583e-07 -388.86265 0 Loop time of 0.83198 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.851350453 -388.862652474 -388.862652474 Force two-norm initial, final = 1.2342 8.18319e-10 Force max component initial, final = 1.06832 5.72484e-10 Final line search alpha, max atom move = 1 5.72484e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68684 | 0.68684 | 0.68684 | 0.0 | 82.55 Neigh | 0.029779 | 0.029779 | 0.029779 | 0.0 | 3.58 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 3.25 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.13 Other | | 0.08705 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205384 -388.76187 -388.76187 451.93106 305.49891 209.37717 840.91711 -388.76187 0 205400 -388.77086 -388.77086 -345.68743 -64.664337 -378.66166 -593.7363 -388.77086 0 205500 -388.77266 -388.77266 3.4436252 23.192558 -2.4806058 -10.381077 -388.77266 0 205600 -388.77276 -388.77276 0.63642567 1.4274714 0.87125763 -0.38945201 -388.77276 0 205700 -388.77276 -388.77276 1.602186 1.9693423 1.3565637 1.4806521 -388.77276 0 205800 -388.77276 -388.77276 0.0050626777 0.050277931 -0.0035255961 -0.031564302 -388.77276 0 205900 -388.77276 -388.77276 0.00014354326 0.0014516482 -0.0057135977 0.0046925793 -388.77276 0 206000 -388.77276 -388.77276 4.3931196e-08 -1.079019e-06 8.8464138e-05 -8.7253325e-05 -388.77276 0 206100 -388.77276 -388.77276 -1.5241479e-06 -4.3697814e-06 9.8932544e-07 -1.1919878e-06 -388.77276 0 206200 -388.77276 -388.77276 -1.2325819e-08 -6.7226914e-08 -1.0176997e-07 1.3201943e-07 -388.77276 0 206267 -388.77276 -388.77276 -9.6293133e-09 -1.2627263e-08 -1.2542639e-08 -3.7180375e-09 -388.77276 0 Loop time of 0.6796 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.761869225 -388.772758438 -388.772758438 Force two-norm initial, final = 1.139 2.66854e-11 Force max component initial, final = 1.00157 1.50529e-11 Final line search alpha, max atom move = 1 1.50529e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55974 | 0.55974 | 0.55974 | 0.0 | 82.36 Neigh | 0.026921 | 0.026921 | 0.026921 | 0.0 | 3.96 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 3.23 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.13 Other | | 0.06995 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 206267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206267 -388.68931 -388.68931 379.25646 319.66163 109.88189 708.22587 -388.68931 0 206300 -388.6979 -388.6979 -32.710321 -128.7515 -23.206308 53.826843 -388.6979 0 206400 -388.69949 -388.69949 29.520688 11.824361 22.815927 53.921775 -388.69949 0 206500 -388.69955 -388.69955 -0.89434195 -0.56347691 -0.96642724 -1.1531217 -388.69955 0 206600 -388.69956 -388.69956 -3.2225397 -5.8084066 -1.6470451 -2.2121675 -388.69956 0 206700 -388.69956 -388.69956 0.4032232 0.85967986 0.071492057 0.27849768 -388.69956 0 206800 -388.69956 -388.69956 0.21466549 -0.035831766 0.39860757 0.28122066 -388.69956 0 206900 -388.69956 -388.69956 0.17429088 -0.046764773 0.31913552 0.25050188 -388.69956 0 207000 -388.69956 -388.69956 0.48692552 0.63622256 0.32205851 0.50249548 -388.69956 0 207100 -388.69956 -388.69956 0.037559285 0.066284203 0.011874125 0.034519528 -388.69956 0 207200 -388.69956 -388.69956 0.045758054 0.033634414 0.061987253 0.041652496 -388.69956 0 207280 -388.69956 -388.69956 0.0048035998 0.0012287081 0.012716145 0.00046594658 -388.69956 0 Loop time of 0.823885 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689308142 -388.699561609 -388.699561609 Force two-norm initial, final = 0.972647 2.94911e-05 Force max component initial, final = 0.844257 1.51758e-05 Final line search alpha, max atom move = 1 1.51758e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65782 | 0.65782 | 0.65782 | 0.0 | 79.84 Neigh | 0.052761 | 0.052761 | 0.052761 | 0.0 | 6.40 Comm | 0.02778 | 0.02778 | 0.02778 | 0.0 | 3.37 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.13 Other | | 0.08426 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 147 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 : 207280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207280 -388.63816 -388.63816 314.61298 314.59727 100.87806 528.36361 -388.63816 0 207300 -388.64547 -388.64547 -188.90913 -290.88923 -323.25191 47.413732 -388.64547 0 207400 -388.64893 -388.64893 -167.7785 -134.10891 -195.17508 -174.0515 -388.64893 0 207500 -388.64923 -388.64923 -1.0660383 -0.80402167 0.76565128 -3.1597445 -388.64923 0 207600 -388.64923 -388.64923 -2.6892138 -2.7775131 -3.636885 -1.6532433 -388.64923 0 207700 -388.64923 -388.64923 0.0092976144 0.084454316 0.0029825364 -0.059544009 -388.64923 0 207800 -388.64923 -388.64923 0.41068364 0.39651777 0.27694494 0.55858823 -388.64923 0 207900 -388.64923 -388.64923 0.029887095 0.0067953844 0.028829628 0.054036274 -388.64923 0 208000 -388.64923 -388.64923 0.092530313 0.10290303 0.078048032 0.096639875 -388.64923 0 208100 -388.64923 -388.64923 0.0004664181 -0.0053621625 0.0011802322 0.0055811846 -388.64923 0 208151 -388.64923 -388.64923 -4.3679278e-05 -0.0001080078 -1.0403302e-05 -1.2626736e-05 -388.64923 0 Loop time of 0.843582 on 1 procs for 871 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638159177 -388.649233776 -388.649233776 Force two-norm initial, final = 0.774058 6.77623e-07 Force max component initial, final = 0.630473 1.44302e-07 Final line search alpha, max atom move = 1 1.44302e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66604 | 0.66604 | 0.66604 | 0.0 | 78.95 Neigh | 0.071273 | 0.071273 | 0.071273 | 0.0 | 8.45 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 3.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.12 Other | | 0.0779 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 185 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 : 208151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208151 -388.61001 -388.61001 262.372 300.46715 68.680199 417.96864 -388.61001 0 208200 -388.61608 -388.61608 2.7853964 17.940062 -15.445416 5.8615425 -388.61608 0 208300 -388.61705 -388.61705 -1.9173143 22.485997 -34.604546 6.3666055 -388.61705 0 208400 -388.61712 -388.61712 -0.53240484 0.68880489 -2.3412739 0.055254498 -388.61712 0 208500 -388.61712 -388.61712 1.6820404 1.3386944 1.2824434 2.4249835 -388.61712 0 208600 -388.61713 -388.61713 -0.26692994 -0.40817484 -0.23257721 -0.16003777 -388.61713 0 208700 -388.61713 -388.61713 -0.22930711 -0.26766479 -0.12255532 -0.29770123 -388.61713 0 208800 -388.61713 -388.61713 -0.28281083 -0.30925517 -0.4325714 -0.10660593 -388.61713 0 208900 -388.61713 -388.61713 0.013459453 -0.1275907 0.075908794 0.09206026 -388.61713 0 209000 -388.61713 -388.61713 0.010851983 0.0067022771 0.015704697 0.010148976 -388.61713 0 209100 -388.61713 -388.61713 0.0064521788 -0.0064269165 0.010055763 0.01572769 -388.61713 0 209200 -388.61713 -388.61713 0.01323102 0.014844105 0.017351261 0.0074976946 -388.61713 0 209300 -388.61713 -388.61713 1.6684064e-06 1.7897393e-05 -2.4994423e-05 1.2102249e-05 -388.61713 0 209400 -388.61713 -388.61713 1.370631e-08 7.8289112e-09 3.3516866e-08 -2.2684734e-10 -388.61713 0 209500 -388.61713 -388.61713 6.669407e-09 1.57789e-08 1.8607447e-08 -1.4378126e-08 -388.61713 0 209600 -388.61713 -388.61713 -1.0970806e-11 -1.7770037e-09 1.6127318e-09 1.3135955e-10 -388.61713 0 209686 -388.61713 -388.61713 -2.0395217e-11 -4.1301547e-10 9.3234061e-10 -5.8051079e-10 -388.61713 0 Loop time of 1.24853 on 1 procs for 1535 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 = -388.610006663 -388.617126267 -388.617126267 Force two-norm initial, final = 0.642883 1.74484e-12 Force max component initial, final = 0.499329 1.11521e-12 Final line search alpha, max atom move = 1 1.11521e-12 Iterations, force evaluations = 1535 3070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 83.53 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 2.23 Comm | 0.040224 | 0.040224 | 0.040224 | 0.0 | 3.22 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.15 Other | | 0.1355 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209686 -388.59722 -388.59722 336.71968 428.83307 90.448811 490.87717 -388.59722 0 209700 -388.60166 -388.60166 -36.412211 -18.511625 -89.833583 -0.8914235 -388.60166 0 209800 -388.6132 -388.6132 -56.198705 -16.953841 -21.824634 -129.81764 -388.6132 0 209900 -388.61604 -388.61604 4.2979247 8.8901791 7.4016665 -3.3980713 -388.61604 0 210000 -388.61622 -388.61622 3.0199859 2.8716591 1.3841465 4.8041521 -388.61622 0 210100 -388.61624 -388.61624 0.089157696 -0.1863802 0.38427134 0.069581946 -388.61624 0 210200 -388.61625 -388.61625 -1.1351456 0.16045374 -0.44080852 -3.125082 -388.61625 0 210300 -388.61625 -388.61625 0.0014344152 0.004549541 0.010972199 -0.011218494 -388.61625 0 210400 -388.61625 -388.61625 -0.00021420402 0.004763304 -0.0040532395 -0.0013526766 -388.61625 0 210500 -388.61625 -388.61625 6.5535643e-05 -5.3488664e-05 0.00022743968 2.2655912e-05 -388.61625 0 210559 -388.61625 -388.61625 4.5821807e-08 -5.4082628e-07 6.911645e-07 -1.2872805e-08 -388.61625 0 Loop time of 0.850588 on 1 procs for 873 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 = -388.597224536 -388.616250437 -388.616250437 Force two-norm initial, final = 0.802265 4.98668e-09 Force max component initial, final = 0.587002 1.24661e-09 Final line search alpha, max atom move = 1 1.24661e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65171 | 0.65171 | 0.65171 | 0.0 | 76.62 Neigh | 0.093746 | 0.093746 | 0.093746 | 0.0 | 11.02 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 3.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.11 Other | | 0.07566 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 235 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 : 210559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210559 -388.62644 -388.62644 193.39894 181.59168 135.5559 263.04923 -388.62644 0 210600 -388.62784 -388.62784 -88.310205 -113.22098 -85.31888 -66.390758 -388.62784 0 210700 -388.62817 -388.62817 11.569395 14.260285 7.2911187 13.156782 -388.62817 0 210800 -388.62817 -388.62817 0.13875344 1.0529185 -0.083674995 -0.55298316 -388.62817 0 210900 -388.62817 -388.62817 0.80265827 0.7174428 1.4856647 0.20486728 -388.62817 0 211000 -388.62817 -388.62817 0.00083186223 -0.00029677142 0.0010448113 0.0017475468 -388.62817 0 211100 -388.62817 -388.62817 0.00025082767 0.00085863824 1.4136308e-05 -0.00012029154 -388.62817 0 211200 -388.62817 -388.62817 0.00019344296 0.00047907173 -0.00028550129 0.00038675845 -388.62817 0 211210 -388.62817 -388.62817 0.00016108479 7.7289695e-05 0.00022289911 0.00018306555 -388.62817 0 Loop time of 0.563563 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626444966 -388.628171783 -388.628171783 Force two-norm initial, final = 0.422955 3.77418e-07 Force max component initial, final = 0.315408 2.67398e-07 Final line search alpha, max atom move = 1 2.67398e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43836 | 0.43836 | 0.43836 | 0.0 | 77.78 Neigh | 0.046968 | 0.046968 | 0.046968 | 0.0 | 8.33 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.13 Other | | 0.05774 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 113 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 : 211210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211210 -388.63511 -388.63511 108.86241 100.69524 88.388641 137.50335 -388.63511 0 211300 -388.63549 -388.63549 -2.1740289 -2.3443936 -1.6170949 -2.5605981 -388.63549 0 211400 -388.6355 -388.6355 0.12662486 0.11005591 0.12529126 0.1445274 -388.6355 0 211500 -388.6355 -388.6355 0.01335243 0.019830202 0.0065522645 0.013674825 -388.6355 0 211586 -388.6355 -388.6355 -0.00032157855 -0.00056023277 -0.00066028789 0.000255785 -388.6355 0 Loop time of 0.331273 on 1 procs for 376 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635108268 -388.635502605 -388.635502605 Force two-norm initial, final = 0.233459 1.16205e-06 Force max component initial, final = 0.164968 7.92349e-07 Final line search alpha, max atom move = 1 7.92349e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26542 | 0.26542 | 0.26542 | 0.0 | 80.12 Neigh | 0.018714 | 0.018714 | 0.018714 | 0.0 | 5.65 Comm | 0.011278 | 0.011278 | 0.011278 | 0.0 | 3.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.12 Other | | 0.0354 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 211586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211586 -388.63341 -388.63341 -15.678287 -19.498354 -4.1889932 -23.347515 -388.63341 0 211600 -388.63341 -388.63341 4.1628866 2.1956571 5.6739086 4.6190942 -388.63341 0 211700 -388.63342 -388.63342 -0.081967474 -0.084694507 -0.079629782 -0.081578132 -388.63342 0 211800 -388.63342 -388.63342 -0.0029986292 -0.0023974821 0.0043246175 -0.010923023 -388.63342 0 211878 -388.63342 -388.63342 -0.00029957326 -0.00049312848 -0.00021251387 -0.00019307744 -388.63342 0 Loop time of 0.240638 on 1 procs for 292 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63340693 -388.63341851 -388.63341851 Force two-norm initial, final = 0.0373964 2.51624e-06 Force max component initial, final = 0.0280183 5.91765e-07 Final line search alpha, max atom move = 1 5.91765e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20416 | 0.20416 | 0.20416 | 0.0 | 84.84 Neigh | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.38 Comm | 0.0076854 | 0.0076854 | 0.0076854 | 0.0 | 3.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.17 Other | | 0.02743 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 211878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211878 -388.62266 -388.62266 -149.95287 -139.40013 -121.66805 -188.79045 -388.62266 0 211900 -388.62334 -388.62334 3.8585691 11.154738 7.5593331 -7.1383632 -388.62334 0 212000 -388.62356 -388.62356 -1.2893385 -2.158216 -2.6346058 0.92480626 -388.62356 0 212100 -388.62356 -388.62356 -0.44730363 -0.49523032 -0.42258966 -0.4240909 -388.62356 0 212200 -388.62356 -388.62356 -0.82766538 -1.0938815 -0.40607122 -0.9830434 -388.62356 0 212300 -388.62356 -388.62356 0.51138834 0.72760269 0.31335778 0.49320455 -388.62356 0 212400 -388.62356 -388.62356 0.0012734638 -0.001757825 0.0027605723 0.0028176441 -388.62356 0 212500 -388.62356 -388.62356 0.00048575066 0.004229973 -0.0021437272 -0.00062899381 -388.62356 0 212600 -388.62356 -388.62356 0.00059796324 0.00061971304 0.0006086029 0.00056557379 -388.62356 0 212700 -388.62356 -388.62356 1.4930543e-06 8.1769855e-06 -5.2137826e-06 1.51596e-06 -388.62356 0 212730 -388.62356 -388.62356 -4.6547687e-09 1.1548038e-08 -1.266044e-08 -1.2851904e-08 -388.62356 0 Loop time of 0.751024 on 1 procs for 852 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622663154 -388.623560133 -388.623560133 Force two-norm initial, final = 0.32143 2.99013e-11 Force max component initial, final = 0.226549 1.54199e-11 Final line search alpha, max atom move = 1 1.54199e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58564 | 0.58564 | 0.58564 | 0.0 | 77.98 Neigh | 0.028379 | 0.028379 | 0.028379 | 0.0 | 3.78 Comm | 0.062313 | 0.062313 | 0.062313 | 0.0 | 8.30 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.0735 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 212730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212730 -388.60872 -388.60872 -210.09627 -205.69009 -135.41058 -289.18815 -388.60872 0 212800 -388.61252 -388.61252 15.52307 15.531305 16.401897 14.636008 -388.61252 0 212900 -388.61458 -388.61458 7.4485508 7.1827587 6.9310373 8.2318565 -388.61458 0 213000 -388.61472 -388.61472 0.77415356 2.2161908 -0.40687154 0.51314141 -388.61472 0 213100 -388.61473 -388.61473 0.11917803 1.1273379 -0.34783478 -0.42196903 -388.61473 0 213200 -388.61473 -388.61473 -0.11963597 0.10492452 -0.36933799 -0.094494431 -388.61473 0 213300 -388.61473 -388.61473 -0.12906102 -0.23134097 -0.13906655 -0.016775555 -388.61473 0 213400 -388.61473 -388.61473 -0.0075346665 -0.040494075 0.020112189 -0.0022221133 -388.61473 0 213500 -388.61473 -388.61473 0.011766665 0.012148805 0.011584743 0.011566446 -388.61473 0 213600 -388.61473 -388.61473 -0.0015700833 -0.0016861085 -0.0041910721 0.0011669306 -388.61473 0 213700 -388.61473 -388.61473 0.00016679499 0.00019557505 0.00017533638 0.00012947353 -388.61473 0 213800 -388.61473 -388.61473 3.1847681e-09 7.8820409e-09 4.2872031e-08 -4.1199767e-08 -388.61473 0 213900 -388.61473 -388.61473 -1.8589487e-09 -3.6267247e-09 -8.5373144e-10 -1.0963899e-09 -388.61473 0 213951 -388.61473 -388.61473 4.0263155e-09 5.4526313e-09 1.030105e-09 5.5962101e-09 -388.61473 0 Loop time of 0.862307 on 1 procs for 1221 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 = -388.608718503 -388.614728088 -388.614728088 Force two-norm initial, final = 0.462765 1.91134e-11 Force max component initial, final = 0.346875 6.7125e-12 Final line search alpha, max atom move = 1 6.7125e-12 Iterations, force evaluations = 1221 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69404 | 0.69404 | 0.69404 | 0.0 | 80.49 Neigh | 0.05583 | 0.05583 | 0.05583 | 0.0 | 6.47 Comm | 0.028651 | 0.028651 | 0.028651 | 0.0 | 3.32 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.12 Other | | 0.08249 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213951 -388.6167 -388.6167 -384.05889 -474.95465 -114.40685 -562.81516 -388.6167 0 214000 -388.62486 -388.62486 -55.288205 -64.858598 -46.385412 -54.620605 -388.62486 0 214100 -388.628 -388.628 -13.726836 -14.789143 -15.740301 -10.651064 -388.628 0 214200 -388.62805 -388.62805 0.84948575 2.1337614 0.46338798 -0.048692178 -388.62805 0 214300 -388.62806 -388.62806 0.73785223 1.0823 0.62900654 0.50225018 -388.62806 0 214400 -388.62806 -388.62806 0.084634777 0.090620653 0.077629294 0.085654385 -388.62806 0 214500 -388.62806 -388.62806 -0.0010800177 0.0069891865 -0.015480184 0.0052509446 -388.62806 0 214600 -388.62806 -388.62806 -0.0009254409 -0.0010631452 -0.00092971199 -0.00078346548 -388.62806 0 214700 -388.62806 -388.62806 -1.4207937e-05 1.9596058e-05 -4.3968935e-05 -1.8250935e-05 -388.62806 0 214737 -388.62806 -388.62806 -1.260505e-08 -2.9948866e-08 2.2618607e-08 -3.048489e-08 -388.62806 0 Loop time of 0.551572 on 1 procs for 786 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 = -388.616703957 -388.628056512 -388.628056512 Force two-norm initial, final = 0.906012 3.568e-10 Force max component initial, final = 0.674011 8.21053e-11 Final line search alpha, max atom move = 1 8.21053e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 81.25 Neigh | 0.030271 | 0.030271 | 0.030271 | 0.0 | 5.49 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 3.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.13 Other | | 0.05425 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 83 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 : 214737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214737 -388.65621 -388.65621 -341.07752 -317.14333 -87.247426 -618.84179 -388.65621 0 214800 -388.66601 -388.66601 50.340774 43.895023 53.153349 53.973951 -388.66601 0 214900 -388.66664 -388.66664 -3.2959975 -14.453954 2.3059801 2.259982 -388.66664 0 215000 -388.66668 -388.66668 -0.21270249 -0.099733724 -0.50980738 -0.028566364 -388.66668 0 215100 -388.66668 -388.66668 0.28664921 -0.33754345 -1.0515784 2.2490695 -388.66668 0 215200 -388.66668 -388.66668 0.042660766 0.059626388 0.052997015 0.015358894 -388.66668 0 215300 -388.66668 -388.66668 0.13442792 0.17891348 0.15747862 0.066891663 -388.66668 0 215400 -388.66668 -388.66668 0.016745757 0.027404712 -0.034458726 0.057291285 -388.66668 0 215500 -388.66668 -388.66668 -0.11126258 -0.21209555 -0.11208147 -0.0096107298 -388.66668 0 215600 -388.66668 -388.66668 -3.7414867e-05 0.0023739599 -0.001016338 -0.0014698665 -388.66668 0 215700 -388.66668 -388.66668 3.4466849e-06 8.4529808e-06 -5.8611985e-07 2.4731938e-06 -388.66668 0 215759 -388.66668 -388.66668 -3.6289973e-08 -1.6580331e-06 7.5126249e-07 7.9790074e-07 -388.66668 0 Loop time of 0.74948 on 1 procs for 1022 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 = -388.656205678 -388.666679743 -388.666679743 Force two-norm initial, final = 0.857051 2.99446e-09 Force max component initial, final = 0.739858 1.97997e-09 Final line search alpha, max atom move = 1 1.97997e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60734 | 0.60734 | 0.60734 | 0.0 | 81.04 Neigh | 0.041624 | 0.041624 | 0.041624 | 0.0 | 5.55 Comm | 0.024816 | 0.024816 | 0.024816 | 0.0 | 3.31 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.13 Other | | 0.07454 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 121 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215759 -388.71613 -388.71613 -351.77825 -315.58497 -106.75118 -632.9986 -388.71613 0 215800 -388.72644 -388.72644 -13.563955 -32.639702 -61.907509 53.855347 -388.72644 0 215900 -388.72803 -388.72803 -8.3856541 -48.626901 -1.1822029 24.652142 -388.72803 0 216000 -388.72809 -388.72809 -6.799069 -8.5658989 -9.5349675 -2.2963407 -388.72809 0 216100 -388.72809 -388.72809 -1.2488815 -1.8623646 -1.812661 -0.07161896 -388.72809 0 216200 -388.72809 -388.72809 -0.62295049 -0.54363613 -0.44760757 -0.87760778 -388.72809 0 216300 -388.72809 -388.72809 -0.11719649 -0.19921932 -0.16919712 0.016826985 -388.72809 0 216400 -388.72809 -388.72809 -0.12460358 -0.10151309 -0.23616766 -0.036129995 -388.72809 0 216500 -388.72809 -388.72809 0.15737297 0.03172263 0.30888124 0.13151503 -388.72809 0 216600 -388.72809 -388.72809 0.16203082 0.14432325 0.18440309 0.15736612 -388.72809 0 216700 -388.72809 -388.72809 0.0002073195 0.00066608445 -0.00021328894 0.00016916298 -388.72809 0 216800 -388.72809 -388.72809 0.0033317362 0.0034149267 0.0040160165 0.0025642653 -388.72809 0 216900 -388.72809 -388.72809 1.5390452e-08 -1.6674304e-07 -7.9974977e-07 1.0126642e-06 -388.72809 0 217000 -388.72809 -388.72809 1.5282057e-08 -1.7175509e-08 8.7491539e-08 -2.4469861e-08 -388.72809 0 217100 -388.72809 -388.72809 2.7872161e-09 2.0755451e-08 -4.314863e-08 3.0754827e-08 -388.72809 0 217158 -388.72809 -388.72809 -5.5887742e-10 1.1833109e-09 -1.7246909e-08 1.4386966e-08 -388.72809 0 Loop time of 0.958907 on 1 procs for 1399 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 = -388.716132816 -388.728091958 -388.728091958 Force two-norm initial, final = 0.880666 2.86516e-11 Force max component initial, final = 0.755918 2.05667e-11 Final line search alpha, max atom move = 1 2.05667e-11 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79408 | 0.79408 | 0.79408 | 0.0 | 82.81 Neigh | 0.036769 | 0.036769 | 0.036769 | 0.0 | 3.83 Comm | 0.030831 | 0.030831 | 0.030831 | 0.0 | 3.22 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.03 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.12 Other | | 0.09573 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 217158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217158 -388.80041 -388.80041 -289.24438 -281.25792 -115.82842 -470.6468 -388.80041 0 217200 -388.80801 -388.80801 -135.01726 -72.560915 -191.22748 -141.26338 -388.80801 0 217300 -388.809 -388.809 -2.7066599 -3.3761408 -2.4935031 -2.2503358 -388.809 0 217400 -388.80902 -388.80902 0.87038782 0.056080199 1.8052073 0.74987592 -388.80902 0 217500 -388.80902 -388.80902 0.40287922 0.34357335 0.42897453 0.43608977 -388.80902 0 217600 -388.80902 -388.80902 0.15985904 0.11128842 0.23499687 0.13329184 -388.80902 0 217700 -388.80902 -388.80902 0.17354353 0.2999435 0.11084453 0.10984257 -388.80902 0 217800 -388.80902 -388.80902 0.025539278 0.036458321 0.021577411 0.018582102 -388.80902 0 217900 -388.80902 -388.80902 -0.012592615 -0.012894436 -0.012592183 -0.012291226 -388.80902 0 218000 -388.80902 -388.80902 -1.0001689e-05 -4.8663092e-05 9.3576288e-06 9.3003967e-06 -388.80902 0 218011 -388.80902 -388.80902 4.9115036e-06 -3.4727638e-06 1.7273538e-06 1.6479921e-05 -388.80902 0 Loop time of 0.585459 on 1 procs for 853 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 = -388.800405772 -388.809018417 -388.809018417 Force two-norm initial, final = 0.704385 1.26463e-07 Force max component initial, final = 0.561373 2.44401e-08 Final line search alpha, max atom move = 1 2.44401e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47045 | 0.47045 | 0.47045 | 0.0 | 80.36 Neigh | 0.039361 | 0.039361 | 0.039361 | 0.0 | 6.72 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.32 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05532 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 218011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218011 -388.89468 -388.89468 -367.20273 -292.99969 -220.48088 -588.12761 -388.89468 0 218100 -388.90548 -388.90548 -31.998479 -53.178081 -30.144747 -12.67261 -388.90548 0 218200 -388.90588 -388.90588 1.5850701 0.67828374 0.018399576 4.0585271 -388.90588 0 218300 -388.90589 -388.90589 0.48258401 1.5860883 -0.7751235 0.6367872 -388.90589 0 218400 -388.90589 -388.90589 0.35024694 0.33295616 0.37362416 0.34416051 -388.90589 0 218500 -388.90589 -388.90589 -0.11169838 -0.10924611 -0.12531294 -0.10053609 -388.90589 0 218570 -388.90589 -388.90589 -0.0021734735 -0.0078770397 -0.0026390657 0.0039956849 -388.90589 0 Loop time of 0.434621 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 = -388.894683629 -388.90589026 -388.90589026 Force two-norm initial, final = 0.867425 1.19316e-05 Force max component initial, final = 0.700919 9.3768e-06 Final line search alpha, max atom move = 1 9.3768e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33214 | 0.33214 | 0.33214 | 0.0 | 76.42 Neigh | 0.047077 | 0.047077 | 0.047077 | 0.0 | 10.83 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.12 Other | | 0.03976 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218570 -389.01429 -389.01429 -487.56607 -338.32979 -197.17028 -927.19813 -389.01429 0 218600 -389.02715 -389.02715 -148.38376 -61.662816 -146.00797 -237.48048 -389.02715 0 218700 -389.02896 -389.02896 -1.818726 -8.0603733 1.0587271 1.5454683 -389.02896 0 218800 -389.029 -389.029 1.6955751 -5.0948582 3.7339986 6.4475849 -389.029 0 218900 -389.02901 -389.02901 0.027041173 -0.089765818 0.24078952 -0.069900179 -389.02901 0 219000 -389.02901 -389.02901 -0.025701123 0.14772798 -0.037319127 -0.18751222 -389.02901 0 219100 -389.02901 -389.02901 -0.00034674401 0.0069021806 -0.0040957233 -0.0038466894 -389.02901 0 219200 -389.02901 -389.02901 0.00014284619 0.0001510468 0.00011630638 0.00016118537 -389.02901 0 219224 -389.02901 -389.02901 2.1768031e-06 2.2332512e-05 -8.263819e-06 -7.5382838e-06 -389.02901 0 Loop time of 0.517646 on 1 procs for 654 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 = -389.014292679 -389.029011007 -389.029011007 Force two-norm initial, final = 1.23992 5.87707e-08 Force max component initial, final = 1.10377 2.65548e-08 Final line search alpha, max atom move = 1 2.65548e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39175 | 0.39175 | 0.39175 | 0.0 | 75.68 Neigh | 0.058859 | 0.058859 | 0.058859 | 0.0 | 11.37 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 3.56 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04791 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219224 -389.15105 -389.15105 -342.16708 -138.873 -95.933133 -791.69513 -389.15105 0 219300 -389.1604 -389.1604 11.859806 5.6198344 18.250896 11.708687 -389.1604 0 219400 -389.16064 -389.16064 -6.6341434 -7.9598876 -5.2574892 -6.6850533 -389.16064 0 219500 -389.16065 -389.16065 -0.028789574 0.024696667 -0.096879776 -0.014185613 -389.16065 0 219600 -389.16065 -389.16065 0.0024802167 0.0021608361 -0.0030959232 0.0083757371 -389.16065 0 219700 -389.16065 -389.16065 4.8000709e-06 -0.00012318937 0.00024324709 -0.00010565751 -389.16065 0 219800 -389.16065 -389.16065 3.5742607e-07 -7.9460599e-07 -2.5062878e-06 4.373172e-06 -389.16065 0 219900 -389.16065 -389.16065 2.2047835e-08 -5.8790818e-07 7.9772903e-07 -1.4367735e-07 -389.16065 0 220000 -389.16065 -389.16065 9.7612702e-09 2.6457299e-08 -6.0246804e-09 8.8511921e-09 -389.16065 0 220056 -389.16065 -389.16065 -5.6678445e-08 -4.7220299e-08 -6.8394186e-08 -5.442085e-08 -389.16065 0 Loop time of 0.619374 on 1 procs for 832 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 = -389.15104569 -389.160648698 -389.160648698 Force two-norm initial, final = 1.01031 1.18196e-10 Force max component initial, final = 0.941475 8.12849e-11 Final line search alpha, max atom move = 1 8.12849e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5003 | 0.5003 | 0.5003 | 0.0 | 80.78 Neigh | 0.036171 | 0.036171 | 0.036171 | 0.0 | 5.84 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.13 Other | | 0.06084 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220056 -389.27876 -389.27876 -259.14793 -65.213034 -54.491445 -657.73931 -389.27876 0 220100 -389.28577 -389.28577 -48.128508 14.15746 -100.79916 -57.743824 -389.28577 0 220200 -389.28616 -389.28616 -4.5160675 -3.1379592 -10.883624 0.473381 -389.28616 0 220300 -389.28618 -389.28618 -0.046810659 -0.10562511 -0.028413202 -0.0063936649 -389.28618 0 220400 -389.28618 -389.28618 0.10155715 0.090087593 0.15982374 0.054760111 -389.28618 0 220500 -389.28618 -389.28618 0.086577797 0.097086178 0.06910448 0.093542732 -389.28618 0 220600 -389.28618 -389.28618 0.00044530762 -0.014417217 0.0089601755 0.0067929643 -389.28618 0 220700 -389.28618 -389.28618 3.4351695e-05 1.7837203e-05 4.1396366e-05 4.3821516e-05 -389.28618 0 220798 -389.28618 -389.28618 -1.3190106e-08 -1.1257358e-06 -9.6184396e-07 2.0480094e-06 -389.28618 0 Loop time of 0.500739 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 = -389.278763953 -389.28617883 -389.28617883 Force two-norm initial, final = 0.838061 3.58933e-09 Force max component initial, final = 0.781701 2.43448e-09 Final line search alpha, max atom move = 1 2.43448e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41504 | 0.41504 | 0.41504 | 0.0 | 82.88 Neigh | 0.020284 | 0.020284 | 0.020284 | 0.0 | 4.05 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.04865 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 220798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220798 -389.39477 -389.39477 -238.34617 -87.591401 -70.939416 -556.50768 -389.39477 0 220800 -389.39507 -389.39507 -77.285872 -138.54153 -144.7982 51.482111 -389.39507 0 220900 -389.40045 -389.40045 -2.6919894 -0.62241424 -0.75025256 -6.7033014 -389.40045 0 221000 -389.40047 -389.40047 2.4606427 5.1526144 6.434957 -4.2056432 -389.40047 0 221100 -389.40047 -389.40047 -0.25068638 -0.35890666 -0.173109 -0.22004347 -389.40047 0 221200 -389.40047 -389.40047 -0.0027997584 0.0050686006 -0.0066362829 -0.006831593 -389.40047 0 221300 -389.40047 -389.40047 -0.0073501866 -0.0068067274 -0.010368179 -0.0048756534 -389.40047 0 221400 -389.40047 -389.40047 -3.4518956e-05 0.00015926646 -0.00020811512 -5.4708203e-05 -389.40047 0 221500 -389.40047 -389.40047 -7.7386964e-06 -9.2320194e-06 -7.1352824e-06 -6.8487873e-06 -389.40047 0 221600 -389.40047 -389.40047 9.0228803e-09 1.3503551e-08 9.8685628e-09 3.6965271e-09 -389.40047 0 221605 -389.40047 -389.40047 -2.5578645e-07 -2.181998e-07 -3.2643914e-07 -2.2272042e-07 -389.40047 0 Loop time of 0.564346 on 1 procs for 807 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 = -389.394768413 -389.400473723 -389.400473723 Force two-norm initial, final = 0.721639 5.36694e-10 Force max component initial, final = 0.661081 3.87631e-10 Final line search alpha, max atom move = 1 3.87631e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4548 | 0.4548 | 0.4548 | 0.0 | 80.59 Neigh | 0.036278 | 0.036278 | 0.036278 | 0.0 | 6.43 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 3.32 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.12 Other | | 0.05371 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 221605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221605 -389.49083 -389.49083 -96.28891 55.352215 -7.6995453 -336.5194 -389.49083 0 221700 -389.49363 -389.49363 7.6908894 7.4212626 5.8414072 9.8099983 -389.49363 0 221800 -389.49366 -389.49366 -2.7348325 -3.0345025 -2.6889032 -2.4810917 -389.49366 0 221900 -389.49366 -389.49366 -0.0077554569 -0.17076223 -0.026875144 0.17437101 -389.49366 0 222000 -389.49366 -389.49366 -0.013442799 -0.074139843 0.0033869372 0.030424509 -389.49366 0 222032 -389.49366 -389.49366 -0.0084381646 -0.007894558 -0.0062408847 -0.011179051 -389.49366 0 Loop time of 0.296546 on 1 procs for 427 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 = -389.490831853 -389.493659317 -389.493659317 Force two-norm initial, final = 0.445582 5.72624e-05 Force max component initial, final = 0.399595 1.6448e-05 Final line search alpha, max atom move = 1 1.6448e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23831 | 0.23831 | 0.23831 | 0.0 | 80.36 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 6.64 Comm | 0.0098281 | 0.0098281 | 0.0098281 | 0.0 | 3.31 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.13 Other | | 0.02824 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 222032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222032 -389.55596 -389.55596 -50.175187 93.049405 41.591552 -285.16652 -389.55596 0 222100 -389.55719 -389.55719 2.2553079 -4.4044413 16.919362 -5.7489968 -389.55719 0 222200 -389.5572 -389.5572 -0.48319094 -0.78130441 -0.27725927 -0.39100915 -389.5572 0 222300 -389.5572 -389.5572 -0.37651681 -0.31949575 -0.30626174 -0.50379293 -389.5572 0 222400 -389.5572 -389.5572 -0.079567671 0.29851466 -0.20301465 -0.33420302 -389.5572 0 222500 -389.5572 -389.5572 0.0064525875 0.015287633 -0.026441485 0.030511615 -389.5572 0 222600 -389.5572 -389.5572 0.00096268528 0.0008293962 0.001133146 0.0009255136 -389.5572 0 222700 -389.5572 -389.5572 3.8307615e-05 -0.00019915621 0.00012581775 0.00018826131 -389.5572 0 222800 -389.5572 -389.5572 2.1313611e-05 2.2441743e-05 2.7013356e-05 1.4485735e-05 -389.5572 0 222873 -389.5572 -389.5572 -4.6130484e-08 -4.6155973e-08 -4.494071e-08 -4.729477e-08 -389.5572 0 Loop time of 0.582547 on 1 procs for 841 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 = -389.555956053 -389.557204552 -389.557204552 Force two-norm initial, final = 0.377278 9.9497e-11 Force max component initial, final = 0.338552 5.61636e-11 Final line search alpha, max atom move = 1 5.61636e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48414 | 0.48414 | 0.48414 | 0.0 | 83.11 Neigh | 0.020286 | 0.020286 | 0.020286 | 0.0 | 3.48 Comm | 0.019223 | 0.019223 | 0.019223 | 0.0 | 3.30 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.05801 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 222873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222873 -389.58649 -389.58649 -14.155424 46.671733 71.969056 -161.10706 -389.58649 0 222900 -389.58672 -389.58672 -8.4278935 -13.660981 -10.351073 -1.2716261 -389.58672 0 223000 -389.58675 -389.58675 0.34311379 0.60795712 0.21740823 0.20397602 -389.58675 0 223100 -389.58675 -389.58675 0.14473978 -9.528554e-05 0.1645931 0.26972154 -389.58675 0 223200 -389.58675 -389.58675 0.20959773 0.1296043 -0.034585433 0.53377432 -389.58675 0 223300 -389.58675 -389.58675 -0.034579678 -0.01237492 -0.13835455 0.046990441 -389.58675 0 223400 -389.58675 -389.58675 -0.0043163031 0.00040607229 -0.007620757 -0.0057342247 -389.58675 0 223434 -389.58675 -389.58675 -0.0087210655 -0.017493989 0.004182188 -0.012851395 -389.58675 0 Loop time of 0.403003 on 1 procs for 561 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 = -389.586494416 -389.586747927 -389.586747927 Force two-norm initial, final = 0.220214 2.91333e-05 Force max component initial, final = 0.191252 2.07647e-05 Final line search alpha, max atom move = 1 2.07647e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33087 | 0.33087 | 0.33087 | 0.0 | 82.10 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 4.37 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 3.26 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.04076 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 223434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223434 -389.5875 -389.5875 55.624978 15.38733 96.187399 55.300204 -389.5875 0 223500 -389.58758 -389.58758 0.23818912 3.450178 -0.67609437 -2.0595163 -389.58758 0 223600 -389.58758 -389.58758 0.058464615 0.17344952 -0.035840585 0.037784915 -389.58758 0 223700 -389.58758 -389.58758 0.0006925159 -0.0045689081 -0.00086114026 0.0075075961 -389.58758 0 223800 -389.58758 -389.58758 -2.5635693e-07 -9.7375846e-06 -1.2088013e-05 2.1056527e-05 -389.58758 0 223816 -389.58758 -389.58758 -4.3769914e-06 -6.2672608e-05 3.9863739e-05 9.6778946e-06 -389.58758 0 Loop time of 0.267138 on 1 procs for 382 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 = -389.587502137 -389.58758024 -389.58758024 Force two-norm initial, final = 0.136542 8.97333e-08 Force max component initial, final = 0.114181 7.44047e-08 Final line search alpha, max atom move = 1 7.44047e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22851 | 0.22851 | 0.22851 | 0.0 | 85.54 Neigh | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.67 Comm | 0.008307 | 0.008307 | 0.008307 | 0.0 | 3.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.15 Other | | 0.02803 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 223816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223816 -389.56453 -389.56453 99.170871 -9.2339518 100.59656 206.15001 -389.56453 0 223900 -389.56504 -389.56504 -0.52075987 -5.3904659 -1.1578063 4.9859926 -389.56504 0 224000 -389.56504 -389.56504 0.48387814 2.2170143 -0.72978941 -0.035590536 -389.56504 0 224100 -389.56504 -389.56504 -0.6849879 -1.6973152 0.24482474 -0.60247327 -389.56504 0 224200 -389.56505 -389.56505 -0.87015593 0.28512543 -0.26614755 -2.6294457 -389.56505 0 224300 -389.56505 -389.56505 -0.05296104 -0.12316457 -0.046684362 0.010965814 -389.56505 0 224400 -389.56505 -389.56505 -0.037638552 -0.0015735697 -0.022551554 -0.088790532 -389.56505 0 224500 -389.56505 -389.56505 -0.025302759 -0.039621361 -0.048531557 0.012244642 -389.56505 0 224554 -389.56505 -389.56505 0.01815679 0.02001561 0.017069421 0.017385338 -389.56505 0 Loop time of 0.493665 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564534589 -389.565045128 -389.565045128 Force two-norm initial, final = 0.282848 3.75014e-05 Force max component initial, final = 0.244731 2.37667e-05 Final line search alpha, max atom move = 1 2.37667e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40836 | 0.40836 | 0.40836 | 0.0 | 82.72 Neigh | 0.019751 | 0.019751 | 0.019751 | 0.0 | 4.00 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.27 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.13 Other | | 0.04868 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13630 ave 13630 max 13630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13630 Ave neighs/atom = 117.5 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224554 -389.52565 -389.52565 22.30624 -4.0163113 -102.35263 173.28766 -389.52565 0 224600 -389.52607 -389.52607 -13.846839 -0.28798864 -23.859211 -17.393318 -389.52607 0 224700 -389.52609 -389.52609 0.038678236 -0.029977205 0.033056901 0.11295501 -389.52609 0 224800 -389.52609 -389.52609 0.013186129 0.030601267 0.048358663 -0.039401543 -389.52609 0 224900 -389.52609 -389.52609 0.040520343 0.033830341 0.024537477 0.06319321 -389.52609 0 225000 -389.52609 -389.52609 -0.0002352002 0.00033075821 -0.0033098198 0.002273461 -389.52609 0 225100 -389.52609 -389.52609 8.8162245e-05 8.2053158e-05 9.0968964e-05 9.1464611e-05 -389.52609 0 225200 -389.52609 -389.52609 -4.9650627e-06 -5.4488534e-06 -4.3512081e-06 -5.0951267e-06 -389.52609 0 225300 -389.52609 -389.52609 -2.9719137e-07 -2.2660362e-07 -3.4732132e-07 -3.1764917e-07 -389.52609 0 225341 -389.52609 -389.52609 -2.236725e-09 -4.6257297e-09 -7.4033042e-09 5.3188589e-09 -389.52609 0 Loop time of 0.544376 on 1 procs for 787 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 = -389.525652901 -389.526094104 -389.526094104 Force two-norm initial, final = 0.248387 2.64976e-11 Force max component initial, final = 0.205743 8.79178e-12 Final line search alpha, max atom move = 1 8.79178e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4588 | 0.4588 | 0.4588 | 0.0 | 84.28 Neigh | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.22 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 3.17 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.14 Other | | 0.05534 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 225341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225341 -389.47704 -389.47704 59.048795 -64.409972 49.765789 191.79057 -389.47704 0 225400 -389.47789 -389.47789 14.028924 8.8975142 18.111435 15.077824 -389.47789 0 225500 -389.4779 -389.4779 0.066118109 -0.0085264052 0.25687088 -0.049990144 -389.4779 0 225600 -389.4779 -389.4779 0.062348893 0.061354562 0.40273298 -0.27704086 -389.4779 0 225700 -389.4779 -389.4779 0.00053615199 -0.0004456454 0.0011442975 0.00090980385 -389.4779 0 225800 -389.4779 -389.4779 6.136605e-06 1.0216332e-05 7.3995752e-06 7.9390782e-07 -389.4779 0 225900 -389.4779 -389.4779 3.8530605e-09 5.1129598e-07 -3.0101612e-07 -1.9872068e-07 -389.4779 0 226000 -389.4779 -389.4779 -2.7515818e-09 -3.6695952e-09 -2.4195793e-09 -2.165571e-09 -389.4779 0 226011 -389.4779 -389.4779 3.1983738e-09 1.4134538e-09 8.1667142e-09 1.4953349e-11 -389.4779 0 Loop time of 0.437481 on 1 procs for 670 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 = -389.477035543 -389.477899785 -389.477899785 Force two-norm initial, final = 0.270764 1.0872e-11 Force max component initial, final = 0.227724 9.6976e-12 Final line search alpha, max atom move = 1 9.6976e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3718 | 0.3718 | 0.3718 | 0.0 | 84.99 Neigh | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 1.59 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 3.19 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.13 Other | | 0.0441 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 226011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226011 -389.42169 -389.42169 61.939653 -100.40732 42.756266 243.47002 -389.42169 0 226100 -389.42271 -389.42271 -11.418137 -13.866538 -13.096289 -7.2915841 -389.42271 0 226200 -389.42272 -389.42272 -0.24047406 -0.78688894 0.1823391 -0.11687232 -389.42272 0 226300 -389.42272 -389.42272 -0.29288079 -0.40324216 -0.073123875 -0.40227635 -389.42272 0 226400 -389.42272 -389.42272 0.019875537 0.018723995 0.021433027 0.019469588 -389.42272 0 226500 -389.42272 -389.42272 -0.0034248185 -0.0029085925 -0.0047092014 -0.0026566614 -389.42272 0 226600 -389.42272 -389.42272 6.8839171e-05 9.3297631e-05 6.1575138e-05 5.1644744e-05 -389.42272 0 226700 -389.42272 -389.42272 6.1430327e-08 7.7553146e-08 7.7415778e-08 2.9322056e-08 -389.42272 0 226800 -389.42272 -389.42272 -1.5028194e-09 1.5119693e-09 -9.836052e-10 -5.0368224e-09 -389.42272 0 226805 -389.42272 -389.42272 5.4870562e-09 2.2640749e-08 8.9915763e-09 -1.5171157e-08 -389.42272 0 Loop time of 0.485706 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421690262 -389.422720056 -389.422720056 Force two-norm initial, final = 0.337451 3.85675e-11 Force max component initial, final = 0.289113 2.6892e-11 Final line search alpha, max atom move = 1 2.6892e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41201 | 0.41201 | 0.41201 | 0.0 | 84.83 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 2.41 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 3.09 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.13 Other | | 0.04621 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 226805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226805 -389.36665 -389.36665 38.787368 -146.39644 32.399855 230.35869 -389.36665 0 226900 -389.36746 -389.36746 -0.22050138 -0.55678724 0.10770162 -0.21241854 -389.36746 0 227000 -389.36747 -389.36747 -0.76868074 -0.86641236 -1.4513085 0.011678659 -389.36747 0 227100 -389.36747 -389.36747 -0.74827351 -1.4054341 -0.66939076 -0.16999562 -389.36747 0 227200 -389.36747 -389.36747 1.8694274 1.05625 2.7110505 1.8409816 -389.36747 0 227300 -389.36747 -389.36747 0.0018702046 -0.01386948 0.0024047125 0.017075382 -389.36747 0 227400 -389.36747 -389.36747 5.9004753e-05 0.00030231079 -0.00029631253 0.000171016 -389.36747 0 227500 -389.36747 -389.36747 1.1775352e-06 1.2707812e-06 3.910755e-08 2.2227169e-06 -389.36747 0 227565 -389.36747 -389.36747 -6.1582235e-06 -5.8509169e-06 -6.8182489e-06 -5.8055047e-06 -389.36747 0 Loop time of 0.474335 on 1 procs for 760 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 = -389.366651711 -389.367469486 -389.367469486 Force two-norm initial, final = 0.341869 1.30391e-08 Force max component initial, final = 0.273572 8.09798e-09 Final line search alpha, max atom move = 1 8.09798e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 83.90 Neigh | 0.015649 | 0.015649 | 0.015649 | 0.0 | 3.30 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.16 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04499 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 227565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227565 -389.31686 -389.31686 44.031959 -111.84323 28.659996 215.27911 -389.31686 0 227600 -389.31745 -389.31745 -0.73797582 -8.3837121 10.942763 -4.772978 -389.31745 0 227700 -389.31749 -389.31749 0.58508824 0.38423878 0.82559299 0.54543295 -389.31749 0 227800 -389.31749 -389.31749 0.53079701 0.44987488 0.49691692 0.64559921 -389.31749 0 227900 -389.31749 -389.31749 0.017310471 0.00047386909 0.088939649 -0.037482104 -389.31749 0 228000 -389.31749 -389.31749 -0.0074939644 -0.02353038 0.006436085 -0.0053875983 -389.31749 0 228100 -389.31749 -389.31749 -0.0081256616 -0.0067652869 -0.0092238638 -0.0083878342 -389.31749 0 228200 -389.31749 -389.31749 -0.00011807115 -0.00046156257 -2.30393e-05 0.00013038841 -389.31749 0 228300 -389.31749 -389.31749 -1.2435864e-05 -1.2729605e-05 -1.2633798e-05 -1.1944189e-05 -389.31749 0 228400 -389.31749 -389.31749 -2.1078505e-07 -3.8983204e-07 -2.2081679e-07 -2.1706315e-08 -389.31749 0 228500 -389.31749 -389.31749 8.0580885e-09 9.1518113e-09 1.088546e-08 4.1369939e-09 -389.31749 0 228544 -389.31749 -389.31749 -6.2767673e-11 -1.5916346e-10 1.0016812e-09 -1.0308207e-09 -389.31749 0 Loop time of 0.627702 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 = -389.316858426 -389.317487618 -389.317487618 Force two-norm initial, final = 0.303196 3.28114e-12 Force max component initial, final = 0.255683 1.22409e-12 Final line search alpha, max atom move = 1 1.22409e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53027 | 0.53027 | 0.53027 | 0.0 | 84.48 Neigh | 0.015657 | 0.015657 | 0.015657 | 0.0 | 2.49 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 3.10 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.13 Other | | 0.06128 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 228544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228544 -389.27628 -389.27628 103.42373 29.089325 39.603144 241.57871 -389.27628 0 228600 -389.27693 -389.27693 -20.915051 -6.4042874 -43.314282 -13.026585 -389.27693 0 228700 -389.27695 -389.27695 -0.076423218 -0.11271913 -0.25426227 0.13771174 -389.27695 0 228800 -389.27695 -389.27695 -0.018471697 -0.020233519 -0.019298426 -0.015883146 -389.27695 0 228900 -389.27695 -389.27695 -3.1950834e-06 -2.739056e-05 3.0802602e-05 -1.2997292e-05 -389.27695 0 229000 -389.27695 -389.27695 7.0657798e-07 -1.2912691e-05 1.5154213e-05 -1.2178802e-07 -389.27695 0 229073 -389.27695 -389.27695 -1.4220332e-09 -4.7857551e-10 7.446137e-11 -3.8619855e-09 -389.27695 0 Loop time of 0.355633 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27628238 -389.276953499 -389.276953499 Force two-norm initial, final = 0.305717 7.84489e-12 Force max component initial, final = 0.286941 4.58691e-12 Final line search alpha, max atom move = 1 4.58691e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29447 | 0.29447 | 0.29447 | 0.0 | 82.80 Neigh | 0.014795 | 0.014795 | 0.014795 | 0.0 | 4.16 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 3.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.12 Other | | 0.03436 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 229073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229073 -389.24739 -389.24739 82.507654 26.693658 18.602785 202.22652 -389.24739 0 229100 -389.24775 -389.24775 3.4086726 4.9601434 1.6178637 3.6480105 -389.24775 0 229200 -389.2478 -389.2478 -0.10057557 -0.074543199 -0.073557512 -0.153626 -389.2478 0 229300 -389.2478 -389.2478 -0.0095798955 -0.0036209349 -0.0083687569 -0.016749995 -389.2478 0 229400 -389.2478 -389.2478 0.00034306037 0.019640582 -0.0070387367 -0.011572664 -389.2478 0 229500 -389.2478 -389.2478 -9.8833616e-08 -4.0439739e-06 2.1932944e-07 3.5281436e-06 -389.2478 0 229600 -389.2478 -389.2478 -1.4215582e-07 -9.8614885e-08 -7.188897e-08 -2.559636e-07 -389.2478 0 229614 -389.2478 -389.2478 -1.9848808e-07 -2.2878987e-07 -2.2283229e-07 -1.4384209e-07 -389.2478 0 Loop time of 0.362689 on 1 procs for 541 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 = -389.247392351 -389.247799022 -389.247799022 Force two-norm initial, final = 0.252188 4.17057e-10 Force max component initial, final = 0.240237 2.71818e-10 Final line search alpha, max atom move = 1 2.71818e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30719 | 0.30719 | 0.30719 | 0.0 | 84.70 Neigh | 0.0074241 | 0.0074241 | 0.0074241 | 0.0 | 2.05 Comm | 0.011287 | 0.011287 | 0.011287 | 0.0 | 3.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.13 Other | | 0.03623 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 229614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229614 -389.22781 -389.22781 101.08617 121.68916 11.055496 170.51385 -389.22781 0 229700 -389.22806 -389.22806 0.67252846 0.25256242 0.38484655 1.3801764 -389.22806 0 229800 -389.22807 -389.22807 -0.66429283 -0.87400375 -0.20356445 -0.91531029 -389.22807 0 229900 -389.22807 -389.22807 -0.18915037 -0.1014036 -0.17342638 -0.29262113 -389.22807 0 230000 -389.22807 -389.22807 -0.04581752 -0.29654931 0.15536578 0.0037309722 -389.22807 0 230100 -389.22807 -389.22807 -0.0014158297 -0.00047858028 -0.0019972459 -0.001771663 -389.22807 0 230200 -389.22807 -389.22807 -0.0019955986 0.00033012676 -0.0066598814 0.00034295892 -389.22807 0 230300 -389.22807 -389.22807 -0.0014557577 -0.0009192309 -0.002380755 -0.0010672873 -389.22807 0 230400 -389.22807 -389.22807 -9.3769547e-06 -1.1668891e-05 -8.343703e-06 -8.1182696e-06 -389.22807 0 230437 -389.22807 -389.22807 8.8352913e-09 1.2016499e-06 -4.8972108e-07 -6.8542294e-07 -389.22807 0 Loop time of 0.57822 on 1 procs for 823 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 = -389.22780955 -389.228068546 -389.228068546 Force two-norm initial, final = 0.253884 1.74918e-09 Force max component initial, final = 0.202587 1.42768e-09 Final line search alpha, max atom move = 1 1.42768e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48532 | 0.48532 | 0.48532 | 0.0 | 83.93 Neigh | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.48 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 3.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.13 Other | | 0.05919 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 230437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230437 -389.21725 -389.21725 55.407538 40.651175 0.51220889 125.05923 -389.21725 0 230500 -389.21734 -389.21734 -1.2240528 -1.6444237 -0.83561695 -1.1921178 -389.21734 0 230600 -389.21734 -389.21734 -0.079410812 -0.23234545 -0.088434501 0.082547512 -389.21734 0 230700 -389.21734 -389.21734 0.030775245 -0.0094937753 0.012436662 0.089382848 -389.21734 0 230800 -389.21734 -389.21734 -0.0017456474 0.016530835 -0.034359823 0.012592045 -389.21734 0 230900 -389.21734 -389.21734 -0.0033021316 -0.0048447966 -0.0010650451 -0.0039965532 -389.21734 0 230984 -389.21734 -389.21734 0.00055586544 0.0007050043 0.00074884102 0.00021375101 -389.21734 0 Loop time of 0.35205 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217252887 -389.217343796 -389.217343796 Force two-norm initial, final = 0.157663 1.26689e-06 Force max component initial, final = 0.148603 8.89946e-07 Final line search alpha, max atom move = 1 8.89946e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29852 | 0.29852 | 0.29852 | 0.0 | 84.80 Neigh | 0.007488 | 0.007488 | 0.007488 | 0.0 | 2.13 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 3.11 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03453 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 230984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230984 -389.21248 -389.21248 -24.305025 -118.07836 -24.393573 69.556861 -389.21248 0 231000 -389.21252 -389.21252 -7.32479 -4.3293612 -13.030891 -4.6141176 -389.21252 0 231100 -389.21253 -389.21253 0.36288183 0.21395502 0.39840428 0.4762862 -389.21253 0 231200 -389.21253 -389.21253 0.020521276 -0.031748183 0.15872715 -0.065415144 -389.21253 0 231300 -389.21253 -389.21253 4.8105649e-05 -0.00055650721 -5.091125e-05 0.00075173541 -389.21253 0 231348 -389.21253 -389.21253 -0.0018030321 -0.0028132778 -0.0023288693 -0.00026694925 -389.21253 0 Loop time of 0.234401 on 1 procs for 364 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 = -389.212476011 -389.212526392 -389.212526392 Force two-norm initial, final = 0.166494 4.35702e-06 Force max component initial, final = 0.140318 3.34358e-06 Final line search alpha, max atom move = 1 3.34358e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20097 | 0.20097 | 0.20097 | 0.0 | 85.74 Neigh | 0.0029089 | 0.0029089 | 0.0029089 | 0.0 | 1.24 Comm | 0.0071459 | 0.0071459 | 0.0071459 | 0.0 | 3.05 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.12 Other | | 0.02302 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 231348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231348 -389.21801 -389.21801 -1.1361423 -51.60866 -16.200064 64.400297 -389.21801 0 231400 -389.21809 -389.21809 -1.700453 -2.4840289 -0.28046749 -2.3368625 -389.21809 0 231500 -389.21809 -389.21809 -0.039318564 -0.0060809624 -0.22499226 0.11311753 -389.21809 0 231600 -389.21809 -389.21809 -0.0086874615 -0.041007398 0.029970716 -0.015025703 -389.21809 0 231700 -389.21809 -389.21809 -0.069390693 -0.10720397 0.028057221 -0.12902533 -389.21809 0 231798 -389.21809 -389.21809 0.0021909865 -0.0072208187 0.0046476594 0.0091461189 -389.21809 0 Loop time of 0.289686 on 1 procs for 450 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 = -389.218006152 -389.218087169 -389.218087169 Force two-norm initial, final = 0.105643 1.64321e-05 Force max component initial, final = 0.0765285 1.08675e-05 Final line search alpha, max atom move = 1 1.08675e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2502 | 0.2502 | 0.2502 | 0.0 | 86.37 Neigh | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.51 Comm | 0.0087748 | 0.0087748 | 0.0087748 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.13 Other | | 0.02876 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 231798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231798 -389.23341 -389.23341 -13.271818 -51.93696 -29.448462 41.569968 -389.23341 0 231800 -389.23342 -389.23342 -26.653098 -6.8236648 -18.689358 -54.446272 -389.23342 0 231900 -389.23357 -389.23357 0.10992425 0.14832793 -0.15438235 0.33582718 -389.23357 0 232000 -389.23357 -389.23357 0.030942382 0.095922126 -0.065066131 0.061971152 -389.23357 0 232100 -389.23357 -389.23357 0.049309213 -0.050181597 0.19562264 0.0024865933 -389.23357 0 232200 -389.23357 -389.23357 -0.01516532 0.027667716 -0.033428568 -0.039735106 -389.23357 0 232263 -389.23357 -389.23357 0.0065307784 -0.0071356458 0.0080648371 0.018663144 -389.23357 0 Loop time of 0.304398 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233409353 -389.233569453 -389.233569453 Force two-norm initial, final = 0.101121 2.83168e-05 Force max component initial, final = 0.0617183 2.21756e-05 Final line search alpha, max atom move = 1 2.21756e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25814 | 0.25814 | 0.25814 | 0.0 | 84.80 Neigh | 0.0066013 | 0.0066013 | 0.0066013 | 0.0 | 2.17 Comm | 0.009474 | 0.009474 | 0.009474 | 0.0 | 3.11 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.13 Other | | 0.0297 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 232263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232263 -389.2608 -389.2608 25.626737 39.494115 -25.551512 62.937607 -389.2608 0 232300 -389.26098 -389.26098 -2.2587662 1.0608521 -5.9996663 -1.8374844 -389.26098 0 232400 -389.26098 -389.26098 -0.37338662 -0.52141388 0.33002329 -0.92876927 -389.26098 0 232500 -389.26098 -389.26098 -0.41321969 -0.085836701 -0.5311604 -0.62266197 -389.26098 0 232600 -389.26098 -389.26098 -0.26559297 -0.02898275 -0.40171597 -0.36608018 -389.26098 0 232700 -389.26098 -389.26098 0.085348896 0.065482555 0.089082797 0.10148134 -389.26098 0 232800 -389.26098 -389.26098 0.006518268 0.0035588281 0.0016625242 0.014333452 -389.26098 0 232900 -389.26098 -389.26098 0.00019085305 0.00029321377 0.00016847919 0.00011086619 -389.26098 0 233000 -389.26098 -389.26098 1.3193949e-06 -2.1149916e-05 -2.7794725e-05 5.2902826e-05 -389.26098 0 233100 -389.26098 -389.26098 -7.7203393e-08 -2.7788896e-07 -2.1408104e-08 6.7686891e-08 -389.26098 0 233200 -389.26098 -389.26098 -5.4260743e-09 -6.5129539e-09 -8.9649421e-09 -8.0032698e-10 -389.26098 0 233300 -389.26098 -389.26098 -2.887952e-09 -2.8498715e-09 -2.9229242e-09 -2.8910604e-09 -389.26098 0 233329 -389.26098 -389.26098 6.673657e-09 6.5569222e-09 6.8785472e-09 6.5855015e-09 -389.26098 0 Loop time of 0.687269 on 1 procs for 1066 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26079518 -389.260980149 -389.260980149 Force two-norm initial, final = 0.108749 1.38657e-11 Force max component initial, final = 0.0747897 8.17461e-12 Final line search alpha, max atom move = 1 8.17461e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59477 | 0.59477 | 0.59477 | 0.0 | 86.54 Neigh | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.33 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.13 Other | | 0.06848 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233329 -389.29719 -389.29719 73.350078 124.67666 -9.882337 105.25591 -389.29719 0 233400 -389.29741 -389.29741 1.9801132 0.87860725 1.3966497 3.6650827 -389.29741 0 233500 -389.29741 -389.29741 1.4847097 1.5878905 -1.0402057 3.9064444 -389.29741 0 233600 -389.29742 -389.29742 0.79973199 0.8651117 1.2454693 0.28861499 -389.29742 0 233700 -389.29742 -389.29742 0.56265075 0.60082137 0.6647996 0.42233127 -389.29742 0 233800 -389.29742 -389.29742 0.010126751 0.010501326 0.010421561 0.0094573665 -389.29742 0 233900 -389.29742 -389.29742 0.00022876077 0.0002332491 0.0002750653 0.00017796792 -389.29742 0 233986 -389.29742 -389.29742 9.2875078e-07 1.8775443e-06 9.2590111e-07 -1.719311e-08 -389.29742 0 Loop time of 0.42007 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 = -389.297186834 -389.297415321 -389.297415321 Force two-norm initial, final = 0.20265 8.04371e-09 Force max component initial, final = 0.14816 2.23121e-09 Final line search alpha, max atom move = 1 2.23121e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36297 | 0.36297 | 0.36297 | 0.0 | 86.41 Neigh | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.58 Comm | 0.012713 | 0.012713 | 0.012713 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.13 Other | | 0.04129 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233986 -389.33743 -389.33743 15.369464 92.88588 -23.077716 -23.699772 -389.33743 0 234000 -389.33774 -389.33774 -20.775503 -20.234427 -20.196383 -21.895698 -389.33774 0 234100 -389.33775 -389.33775 -0.1321409 0.027051857 -0.03783594 -0.38563862 -389.33775 0 234200 -389.33775 -389.33775 -0.22306281 -0.35163127 -0.021904654 -0.2956525 -389.33775 0 234300 -389.33775 -389.33775 -0.11774832 -0.064949662 -0.086527623 -0.20176768 -389.33775 0 234400 -389.33775 -389.33775 -0.0018624997 -0.0021267116 -0.0019405099 -0.0015202776 -389.33775 0 234500 -389.33775 -389.33775 -0.00034468685 -0.00043651723 -0.00029798789 -0.00029955544 -389.33775 0 234600 -389.33775 -389.33775 -4.9368849e-08 -4.1870501e-08 -2.2070413e-09 -1.04029e-07 -389.33775 0 234700 -389.33775 -389.33775 -3.1201906e-08 -2.4190213e-08 -2.7631349e-08 -4.1784157e-08 -389.33775 0 234800 -389.33775 -389.33775 1.1489562e-09 2.4084465e-09 -1.1588689e-08 1.2627111e-08 -389.33775 0 234891 -389.33775 -389.33775 -6.409335e-10 -2.1021569e-09 1.5643708e-09 -1.3850144e-09 -389.33775 0 Loop time of 0.592193 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337425604 -389.337747249 -389.337747249 Force two-norm initial, final = 0.136905 3.72091e-12 Force max component initial, final = 0.110392 2.49815e-12 Final line search alpha, max atom move = 1 2.49815e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51098 | 0.51098 | 0.51098 | 0.0 | 86.29 Neigh | 0.003257 | 0.003257 | 0.003257 | 0.0 | 0.55 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.02 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.12 Other | | 0.0592 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234891 -389.37584 -389.37584 -126.85833 -34.994698 -47.82786 -297.75244 -389.37584 0 234900 -389.37658 -389.37658 31.701443 21.416017 22.634025 51.054288 -389.37658 0 235000 -389.37709 -389.37709 -4.0186832 -9.4899477 -3.0889991 0.52289724 -389.37709 0 235100 -389.37711 -389.37711 0.10627655 0.10229662 0.18672813 0.02980491 -389.37711 0 235200 -389.37711 -389.37711 0.13956999 0.39111019 0.031852895 -0.0042531028 -389.37711 0 235300 -389.37711 -389.37711 0.012185819 0.063167838 -0.10066783 0.074057447 -389.37711 0 235400 -389.37711 -389.37711 -0.001887478 -0.0012971885 -0.007423874 0.0030586286 -389.37711 0 235500 -389.37711 -389.37711 -1.7275389e-06 -2.724849e-05 5.4050213e-05 -3.198434e-05 -389.37711 0 235507 -389.37711 -389.37711 -8.7896666e-05 -8.1520454e-05 -9.2362399e-05 -8.9807144e-05 -389.37711 0 Loop time of 0.424104 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375837085 -389.377114281 -389.377114281 Force two-norm initial, final = 0.373308 1.92495e-07 Force max component initial, final = 0.353875 1.09734e-07 Final line search alpha, max atom move = 1 1.09734e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35431 | 0.35431 | 0.35431 | 0.0 | 83.54 Neigh | 0.013997 | 0.013997 | 0.013997 | 0.0 | 3.30 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04169 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 235507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235507 -389.41143 -389.41143 -121.15053 -47.043235 -46.420392 -269.98795 -389.41143 0 235600 -389.41245 -389.41245 -4.8589018 -2.5950388 -6.9434719 -5.0381945 -389.41245 0 235700 -389.41246 -389.41246 -0.013454571 0.083119915 -0.078893513 -0.044590116 -389.41246 0 235800 -389.41246 -389.41246 -0.2477164 -0.37080135 -0.19681886 -0.175529 -389.41246 0 235900 -389.41246 -389.41246 0.020723176 0.024566708 0.049538949 -0.011936129 -389.41246 0 236000 -389.41246 -389.41246 -0.035885503 -0.065156158 0.057816527 -0.10031688 -389.41246 0 236025 -389.41246 -389.41246 0.0096159442 -0.028100306 0.049761774 0.0071863646 -389.41246 0 Loop time of 0.353981 on 1 procs for 518 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 = -389.411434059 -389.412456737 -389.412456737 Force two-norm initial, final = 0.341253 7.15127e-05 Force max component initial, final = 0.320798 5.91097e-05 Final line search alpha, max atom move = 1 5.91097e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28634 | 0.28634 | 0.28634 | 0.0 | 80.89 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 6.38 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 3.29 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.12 Other | | 0.03287 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 236025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236025 -389.43521 -389.43521 -55.728393 -28.560958 -37.134509 -101.48971 -389.43521 0 236100 -389.43547 -389.43547 3.274917 4.3393297 1.8825865 3.6028349 -389.43547 0 236200 -389.43548 -389.43548 1.0987199 1.1464238 0.54935998 1.600376 -389.43548 0 236300 -389.43548 -389.43548 0.088572851 0.12292577 0.12332581 0.019466977 -389.43548 0 236400 -389.43548 -389.43548 0.0074380707 -0.0099509089 0.082377055 -0.050111935 -389.43548 0 236500 -389.43548 -389.43548 0.0015670868 0.00052108073 0.0017914836 0.002388696 -389.43548 0 236600 -389.43548 -389.43548 3.5542965e-07 9.3561448e-07 -3.6294599e-07 4.9362047e-07 -389.43548 0 236700 -389.43548 -389.43548 6.084466e-08 3.8187267e-07 -4.0586978e-08 -1.5875171e-07 -389.43548 0 236789 -389.43548 -389.43548 -7.9030851e-11 8.1411026e-09 -4.7278776e-09 -3.6503175e-09 -389.43548 0 Loop time of 0.49431 on 1 procs for 764 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 = -389.435206582 -389.435481825 -389.435481825 Force two-norm initial, final = 0.142246 1.9404e-11 Force max component initial, final = 0.120563 9.66987e-12 Final line search alpha, max atom move = 1 9.66987e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41471 | 0.41471 | 0.41471 | 0.0 | 83.90 Neigh | 0.016028 | 0.016028 | 0.016028 | 0.0 | 3.24 Comm | 0.015573 | 0.015573 | 0.015573 | 0.0 | 3.15 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.12 Other | | 0.04728 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 236789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236789 -389.44028 -389.44028 -54.06046 -51.016497 -44.277844 -66.887039 -389.44028 0 236800 -389.44034 -389.44034 -3.345143 -2.8476616 -2.0251701 -5.1625973 -389.44034 0 236900 -389.44037 -389.44037 -0.11634903 -0.10533552 -0.17169093 -0.072020631 -389.44037 0 237000 -389.44037 -389.44037 -0.039753036 -0.020037972 -0.067724985 -0.031496152 -389.44037 0 237100 -389.44037 -389.44037 -0.035554493 -0.071246362 -0.0059696791 -0.029447439 -389.44037 0 237200 -389.44037 -389.44037 0.029211799 0.037094738 0.036287788 0.014252873 -389.44037 0 237300 -389.44037 -389.44037 -0.00047459963 -0.0034737851 -0.0029182746 0.0049682608 -389.44037 0 237400 -389.44037 -389.44037 0.016148843 0.013185736 0.013697216 0.021563578 -389.44037 0 237500 -389.44037 -389.44037 0.00077808753 0.0010297535 8.4391375e-05 0.0012201177 -389.44037 0 237600 -389.44037 -389.44037 0.00048667003 0.0016026681 0.00047391998 -0.00061657798 -389.44037 0 237620 -389.44037 -389.44037 1.1786404e-06 3.785028e-05 -2.6887638e-05 -7.4267204e-06 -389.44037 0 Loop time of 0.541479 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440283345 -389.440366503 -389.440366503 Force two-norm initial, final = 0.114896 1.20216e-07 Force max component initial, final = 0.0794494 4.49544e-08 Final line search alpha, max atom move = 1 4.49544e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45836 | 0.45836 | 0.45836 | 0.0 | 84.65 Neigh | 0.013698 | 0.013698 | 0.013698 | 0.0 | 2.53 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05182 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 237620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237620 -389.42347 -389.42347 -94.207475 -112.53778 -39.375509 -130.70914 -389.42347 0 237700 -389.42356 -389.42356 -1.956783 -1.7989283 -2.0737585 -1.9976623 -389.42356 0 237800 -389.42357 -389.42357 0.11190413 0.40756145 0.34941917 -0.42126823 -389.42357 0 237900 -389.42357 -389.42357 0.11998189 0.13103805 0.13882756 0.090080059 -389.42357 0 238000 -389.42357 -389.42357 0.011531948 0.004556897 0.022523978 0.0075149675 -389.42357 0 238100 -389.42357 -389.42357 0.0016263138 0.0049878577 -0.0055816114 0.005472695 -389.42357 0 238190 -389.42357 -389.42357 0.00035225397 0.00046583934 0.00035632784 0.00023459472 -389.42357 0 Loop time of 0.368953 on 1 procs for 570 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 = -389.423473048 -389.423565625 -389.423565625 Force two-norm initial, final = 0.211046 7.54169e-07 Force max component initial, final = 0.155242 5.53234e-07 Final line search alpha, max atom move = 1 5.53234e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31569 | 0.31569 | 0.31569 | 0.0 | 85.56 Neigh | 0.0053985 | 0.0053985 | 0.0053985 | 0.0 | 1.46 Comm | 0.011489 | 0.011489 | 0.011489 | 0.0 | 3.11 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03585 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 238190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238190 -389.37625 -389.37625 27.475181 -24.919008 1.960324 105.38423 -389.37625 0 238200 -389.37703 -389.37703 85.733317 91.054813 95.601257 70.54388 -389.37703 0 238300 -389.37708 -389.37708 -0.22506697 -0.3502759 -0.19963722 -0.1252878 -389.37708 0 238400 -389.37708 -389.37708 -0.13192654 0.086380755 -0.17588234 -0.30627803 -389.37708 0 238500 -389.37708 -389.37708 -0.00029812265 0.0020595225 -0.0011338979 -0.0018199925 -389.37708 0 238600 -389.37708 -389.37708 6.3870704e-06 -1.2132422e-06 -8.6544493e-06 2.9028903e-05 -389.37708 0 238700 -389.37708 -389.37708 -9.3305183e-09 5.4092505e-08 -2.7741919e-09 -7.9309868e-08 -389.37708 0 238800 -389.37708 -389.37708 -8.4939253e-09 2.8356354e-09 -1.6439623e-08 -1.1877789e-08 -389.37708 0 238849 -389.37708 -389.37708 3.8346337e-09 7.6025682e-09 -2.8302834e-11 3.9296358e-09 -389.37708 0 Loop time of 0.412007 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 = -389.376246764 -389.377084308 -389.377084308 Force two-norm initial, final = 0.17458 1.1273e-11 Force max component initial, final = 0.125148 9.02956e-12 Final line search alpha, max atom move = 1 9.02956e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34652 | 0.34652 | 0.34652 | 0.0 | 84.11 Neigh | 0.014031 | 0.014031 | 0.014031 | 0.0 | 3.41 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 3.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.13 Other | | 0.03809 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 238849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238849 -389.29981 -389.29981 198.66742 116.07129 58.823354 421.10762 -389.29981 0 238900 -389.30306 -389.30306 41.661114 71.43102 -25.065229 78.61755 -389.30306 0 239000 -389.30313 -389.30313 -0.55540011 0.10352814 -0.90113633 -0.86859213 -389.30313 0 239100 -389.30313 -389.30313 0.017765799 0.085686379 0.046353586 -0.078742567 -389.30313 0 239200 -389.30313 -389.30313 -0.060631169 -0.071819593 -0.085587058 -0.024486856 -389.30313 0 239300 -389.30313 -389.30313 0.0023713702 0.0097657001 -0.013681094 0.011029505 -389.30313 0 239400 -389.30313 -389.30313 2.4927392e-06 -8.3394955e-06 2.3105853e-06 1.3507128e-05 -389.30313 0 239500 -389.30313 -389.30313 -8.0448559e-07 -3.6971647e-06 -5.9820959e-07 1.8819175e-06 -389.30313 0 239510 -389.30313 -389.30313 -3.6703732e-07 1.8553045e-06 1.9419064e-06 -4.8983229e-06 -389.30313 0 Loop time of 0.46376 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299809395 -389.303127475 -389.303127475 Force two-norm initial, final = 0.568225 8.1662e-09 Force max component initial, final = 0.500101 5.817e-09 Final line search alpha, max atom move = 1 5.817e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37808 | 0.37808 | 0.37808 | 0.0 | 81.52 Neigh | 0.025857 | 0.025857 | 0.025857 | 0.0 | 5.58 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 3.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04402 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 239510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239510 -389.20353 -389.20353 298.00703 172.83379 77.441471 643.74585 -389.20353 0 239600 -389.20942 -389.20942 13.907834 14.79012 10.266568 16.666814 -389.20942 0 239700 -389.20947 -389.20947 -0.68116671 -1.927729 -1.0527707 0.9369996 -389.20947 0 239800 -389.20947 -389.20947 0.31700283 0.22828329 0.35959717 0.36312802 -389.20947 0 239900 -389.20947 -389.20947 -0.015527539 -0.015587539 -0.018100671 -0.012894408 -389.20947 0 240000 -389.20947 -389.20947 1.4942423e-05 -0.00019354406 0.00016835871 7.0012617e-05 -389.20947 0 240100 -389.20947 -389.20947 1.7721769e-05 1.4794399e-05 2.0347429e-05 1.8023478e-05 -389.20947 0 240200 -389.20947 -389.20947 3.8801756e-08 -7.7477338e-10 5.5070856e-08 6.2109184e-08 -389.20947 0 240280 -389.20947 -389.20947 3.1399295e-08 3.8679923e-08 3.4074567e-08 2.1443394e-08 -389.20947 0 Loop time of 0.538147 on 1 procs for 770 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203525873 -389.209474132 -389.209474132 Force two-norm initial, final = 0.848095 7.05117e-11 Force max component initial, final = 0.764704 4.59725e-11 Final line search alpha, max atom move = 1 4.59725e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44087 | 0.44087 | 0.44087 | 0.0 | 81.92 Neigh | 0.027692 | 0.027692 | 0.027692 | 0.0 | 5.15 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 3.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.05148 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 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 : 240280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240280 -389.09329 -389.09329 324.51009 131.06812 70.794531 771.66763 -389.09329 0 240300 -389.10043 -389.10043 5.9305139 54.479759 -6.8798694 -29.808348 -389.10043 0 240400 -389.10113 -389.10113 1.2731352 1.0857514 1.3639417 1.3697124 -389.10113 0 240500 -389.10116 -389.10116 -0.8138149 -1.6132058 -0.83957979 0.011340939 -389.10116 0 240600 -389.10116 -389.10116 -0.60814564 -0.69839974 -0.51691924 -0.60911795 -389.10116 0 240700 -389.10116 -389.10116 0.22040094 0.25262791 -0.16997923 0.57855413 -389.10116 0 240800 -389.10116 -389.10116 0.82839649 0.33586613 0.91531673 1.2340066 -389.10116 0 240900 -389.10116 -389.10116 0.075709704 0.083832248 0.098627389 0.044669475 -389.10116 0 241000 -389.10116 -389.10116 -0.0077601911 -0.0041659127 -0.0073057586 -0.011808902 -389.10116 0 241100 -389.10116 -389.10116 -0.00013394538 5.3653919e-06 -0.00010990773 -0.0002972938 -389.10116 0 241169 -389.10116 -389.10116 -8.8659566e-07 -2.167432e-07 -1.3345258e-05 1.0902214e-05 -389.10116 0 Loop time of 0.598833 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093289325 -389.101162605 -389.101162605 Force two-norm initial, final = 0.987951 8.37008e-08 Force max component initial, final = 0.917024 1.69293e-08 Final line search alpha, max atom move = 1 1.69293e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4864 | 0.4864 | 0.4864 | 0.0 | 81.22 Neigh | 0.036039 | 0.036039 | 0.036039 | 0.0 | 6.02 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 3.25 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.05603 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241169 -388.97727 -388.97727 415.50741 213.41148 143.23321 889.87754 -388.97727 0 241200 -388.98668 -388.98668 4.3991264 -8.724996 14.352812 7.5695629 -388.98668 0 241300 -388.98778 -388.98778 -5.0060629 -3.2287544 -7.3603316 -4.4291027 -388.98778 0 241400 -388.9878 -388.9878 -1.2080672 0.4851916 -0.62402811 -3.4853651 -388.9878 0 241500 -388.9878 -388.9878 -0.095470062 -0.19041552 -0.013877366 -0.082117295 -388.9878 0 241600 -388.9878 -388.9878 -0.092407573 -0.10981259 -0.13658129 -0.03082884 -388.9878 0 241700 -388.9878 -388.9878 0.02259265 0.020294674 0.016176305 0.031306971 -388.9878 0 241800 -388.9878 -388.9878 -1.5817107e-05 0.0003426323 0.00011531706 -0.00050540068 -388.9878 0 241862 -388.9878 -388.9878 -4.0973312e-06 -4.2698372e-06 -4.6073532e-06 -3.4148032e-06 -388.9878 0 Loop time of 0.482371 on 1 procs for 693 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 = -388.97726675 -388.987799208 -388.987799208 Force two-norm initial, final = 1.15457 1.09797e-08 Force max component initial, final = 1.05802 5.48122e-09 Final line search alpha, max atom move = 1 5.48122e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38635 | 0.38635 | 0.38635 | 0.0 | 80.09 Neigh | 0.034652 | 0.034652 | 0.034652 | 0.0 | 7.18 Comm | 0.015945 | 0.015945 | 0.015945 | 0.0 | 3.31 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.13 Other | | 0.04469 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241862 -388.87088 -388.87088 521.63093 342.64157 242.92105 979.33016 -388.87088 0 241900 -388.88246 -388.88246 -165.09509 -232.35302 -104.51586 -158.41638 -388.88246 0 242000 -388.88331 -388.88331 -1.962261 0.62618508 -2.2235072 -4.2894609 -388.88331 0 242100 -388.88332 -388.88332 -0.63649718 -0.92661557 -0.62648072 -0.35639524 -388.88332 0 242200 -388.88332 -388.88332 -0.23177901 -0.19940113 -0.096347208 -0.3995887 -388.88332 0 242300 -388.88332 -388.88332 -0.58263347 -1.1877754 -0.84426332 0.28413829 -388.88332 0 242400 -388.88332 -388.88332 -0.019863526 0.022168046 -0.040966372 -0.040792252 -388.88332 0 242500 -388.88332 -388.88332 0.046328192 0.0573794 0.042390771 0.039214404 -388.88332 0 242600 -388.88332 -388.88332 -0.038311506 -0.061893516 -0.02769798 -0.025343022 -388.88332 0 242605 -388.88332 -388.88332 -9.7343309e-05 0.00019713675 0.000323428 -0.00081259468 -388.88332 0 Loop time of 0.511993 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 = -388.870877303 -388.883319589 -388.883319589 Force two-norm initial, final = 1.31649 5.47355e-06 Force max component initial, final = 1.16525 1.41865e-06 Final line search alpha, max atom move = 1 1.41865e-06 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41535 | 0.41535 | 0.41535 | 0.0 | 81.12 Neigh | 0.030799 | 0.030799 | 0.030799 | 0.0 | 6.02 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 3.27 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.0483 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 242605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242605 -388.78368 -388.78368 420.41977 332.56593 132.95622 795.73717 -388.78368 0 242700 -388.79343 -388.79343 -11.531555 -20.486098 -4.2279895 -9.8805787 -388.79343 0 242800 -388.79354 -388.79354 0.24083397 0.23468699 0.26699125 0.22082365 -388.79354 0 242900 -388.79354 -388.79354 -0.59010569 -0.1331968 -0.90132699 -0.73579329 -388.79354 0 243000 -388.79354 -388.79354 -0.95745499 -0.78108574 -0.93913879 -1.1521404 -388.79354 0 243100 -388.79354 -388.79354 -0.029838569 0.0039294681 -0.046206887 -0.047238288 -388.79354 0 243200 -388.79354 -388.79354 -0.0029523058 -0.0036081211 -0.01732235 0.012073553 -388.79354 0 243300 -388.79354 -388.79354 -0.0011278949 -0.0087918681 0.0045893531 0.00081883031 -388.79354 0 243400 -388.79354 -388.79354 -0.00022596874 -0.00021108905 -0.00020644732 -0.00026036986 -388.79354 0 243500 -388.79354 -388.79354 -3.4724679e-07 -6.4972842e-07 -9.3710729e-08 -2.9830122e-07 -388.79354 0 243524 -388.79354 -388.79354 -8.1175597e-09 -2.3509103e-08 4.0694567e-08 -4.1538144e-08 -388.79354 0 Loop time of 0.604522 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 = -388.783681917 -388.793536407 -388.793536407 Force two-norm initial, final = 1.08263 7.94711e-11 Force max component initial, final = 0.947662 4.94692e-11 Final line search alpha, max atom move = 1 4.94692e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50141 | 0.50141 | 0.50141 | 0.0 | 82.94 Neigh | 0.026138 | 0.026138 | 0.026138 | 0.0 | 4.32 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 3.17 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.05689 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 243524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243524 -388.70967 -388.70967 362.65583 289.42906 115.05149 683.48694 -388.70967 0 243600 -388.71836 -388.71836 -3.9517654 0.6663761 -0.34061698 -12.181055 -388.71836 0 243700 -388.71877 -388.71877 -2.5145059 -2.1759306 -3.0356209 -2.3319663 -388.71877 0 243800 -388.71877 -388.71877 -0.074108052 -0.026626391 -0.11816469 -0.077533074 -388.71877 0 243900 -388.71877 -388.71877 0.051572358 0.22803734 0.18759891 -0.26091917 -388.71877 0 244000 -388.71877 -388.71877 2.3609888e-05 -0.0012643548 -0.00096742474 0.0023026092 -388.71877 0 244100 -388.71877 -388.71877 -9.9314642e-06 -3.7168512e-05 0.0001219575 -0.00011458338 -388.71877 0 244200 -388.71877 -388.71877 3.6533951e-07 -1.6296899e-06 -5.3207519e-08 2.7789159e-06 -388.71877 0 244300 -388.71877 -388.71877 1.2668991e-08 -1.2017215e-09 8.6767715e-09 3.0531923e-08 -388.71877 0 244400 -388.71877 -388.71877 3.2223898e-09 2.0689537e-08 8.7548316e-10 -1.1897851e-08 -388.71877 0 244424 -388.71877 -388.71877 3.1793734e-09 1.7801545e-09 3.4020483e-09 4.3559173e-09 -388.71877 0 Loop time of 0.615486 on 1 procs for 900 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709671145 -388.718770167 -388.718770167 Force two-norm initial, final = 0.93222 8.41716e-12 Force max component initial, final = 0.814638 5.19137e-12 Final line search alpha, max atom move = 1 5.19137e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49273 | 0.49273 | 0.49273 | 0.0 | 80.06 Neigh | 0.043746 | 0.043746 | 0.043746 | 0.0 | 7.11 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 3.33 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.11 Other | | 0.05768 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 136 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244424 -388.6544 -388.6544 313.9899 287.81223 106.70849 547.44897 -388.6544 0 244500 -388.66361 -388.66361 -36.955423 -34.447317 -37.559806 -38.859147 -388.66361 0 244600 -388.66404 -388.66404 -0.68117065 -2.6327553 1.6030924 -1.0138491 -388.66404 0 244700 -388.66408 -388.66408 -2.9019142 -4.5912716 6.4008032 -10.515274 -388.66408 0 244800 -388.66408 -388.66408 0.063549124 0.0041809853 0.12183186 0.064634531 -388.66408 0 244900 -388.66408 -388.66408 -0.010440402 -0.060131071 0.075674395 -0.04686453 -388.66408 0 245000 -388.66408 -388.66408 0.00095430996 0.00023977903 0.0022917149 0.00033143592 -388.66408 0 245100 -388.66408 -388.66408 -1.0325098e-06 1.2642282e-06 2.1489725e-05 -2.5851483e-05 -388.66408 0 245200 -388.66408 -388.66408 -1.1003173e-06 -9.9634365e-07 -1.0214872e-06 -1.2831211e-06 -388.66408 0 245300 -388.66408 -388.66408 2.614256e-09 1.2826046e-09 8.5077114e-09 -1.947548e-09 -388.66408 0 245320 -388.66408 -388.66408 5.996e-09 8.5817799e-09 6.5406461e-09 2.8655738e-09 -388.66408 0 Loop time of 0.603118 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65440316 -388.664083637 -388.664083637 Force two-norm initial, final = 0.779607 1.52792e-11 Force max component initial, final = 0.653066 1.02486e-11 Final line search alpha, max atom move = 1 1.02486e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48986 | 0.48986 | 0.48986 | 0.0 | 81.22 Neigh | 0.034741 | 0.034741 | 0.034741 | 0.0 | 5.76 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 3.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.13 Other | | 0.05768 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 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 : 245320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245320 -388.62124 -388.62124 226.33376 268.46541 56.63996 353.89593 -388.62124 0 245400 -388.62683 -388.62683 -4.1790793 2.0486478 -19.87985 5.2939642 -388.62683 0 245500 -388.62708 -388.62708 -0.20421789 0.21872224 -0.46940076 -0.36197515 -388.62708 0 245600 -388.62708 -388.62708 0.5013475 0.50437983 0.67817465 0.32148801 -388.62708 0 245700 -388.62708 -388.62708 0.00027882044 -0.0024540614 0.0067808121 -0.0034902893 -388.62708 0 245800 -388.62708 -388.62708 0.0020785448 0.002238254 0.0020867518 0.0019106288 -388.62708 0 245900 -388.62708 -388.62708 3.2506719e-06 2.5728555e-07 -3.6187119e-05 4.5681849e-05 -388.62708 0 246000 -388.62708 -388.62708 9.7542846e-06 1.4006333e-05 1.4565261e-06 1.3799995e-05 -388.62708 0 246100 -388.62708 -388.62708 5.6498238e-08 6.7393405e-08 3.8385075e-08 6.3716234e-08 -388.62708 0 246200 -388.62708 -388.62708 -2.7394844e-08 -6.0826847e-08 -3.9505394e-09 -1.7407146e-08 -388.62708 0 246205 -388.62708 -388.62708 2.7527094e-09 5.3278646e-09 -3.0615769e-09 5.9918403e-09 -388.62708 0 Loop time of 0.591089 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621237649 -388.627082492 -388.627082492 Force two-norm initial, final = 0.5583 1.35e-11 Force max component initial, final = 0.422627 7.15512e-12 Final line search alpha, max atom move = 1 7.15512e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48215 | 0.48215 | 0.48215 | 0.0 | 81.57 Neigh | 0.03182 | 0.03182 | 0.03182 | 0.0 | 5.38 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 3.28 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.05686 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 246205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246205 -388.60146 -388.60146 264.19207 356.04221 3.9680323 432.56597 -388.60146 0 246300 -388.60813 -388.60813 -4.8764167 6.7953137 -26.433597 5.0090335 -388.60813 0 246400 -388.60865 -388.60865 7.134874 2.9163144 11.346667 7.141641 -388.60865 0 246500 -388.60876 -388.60876 1.0189255 0.59153157 0.73519012 1.7300547 -388.60876 0 246600 -388.60877 -388.60877 0.52211439 0.27714727 0.28238281 1.0068131 -388.60877 0 246700 -388.60877 -388.60877 0.42020738 0.63851591 0.36579028 0.25631596 -388.60877 0 246800 -388.60877 -388.60877 -0.21714585 -0.014341626 -0.46769127 -0.16940465 -388.60877 0 246900 -388.60877 -388.60877 -0.52946019 -0.15946957 0.24030239 -1.6692134 -388.60877 0 247000 -388.60878 -388.60878 0.86722203 1.2075931 0.21289803 1.1811749 -388.60878 0 247100 -388.60878 -388.60878 0.77984364 0.64129811 0.8515117 0.84672111 -388.60878 0 247200 -388.60878 -388.60878 -0.65045245 -0.57864649 -0.68516026 -0.68755061 -388.60878 0 247300 -388.60878 -388.60878 3.1626409 4.6947166 5.0083004 -0.21509441 -388.60878 0 247400 -388.60878 -388.60878 1.410104 1.0435338 1.2268086 1.9599697 -388.60878 0 247500 -388.60878 -388.60878 2.3137534 1.6757057 4.0742657 1.1912887 -388.60878 0 247600 -388.60879 -388.60879 -0.65652183 -1.4268933 0.93356225 -1.4762345 -388.60879 0 247700 -388.60884 -388.60884 6.3915769 8.7561997 13.885766 -3.4672355 -388.60884 0 247800 -388.6094 -388.6094 -3.8736277 0.38732438 -4.1657314 -7.8424761 -388.6094 0 247900 -388.60944 -388.60944 -1.3373413 -1.8490072 -2.0024394 -0.16057716 -388.60944 0 248000 -388.60945 -388.60945 0.32659644 0.35814917 0.31751032 0.30412985 -388.60945 0 248100 -388.60945 -388.60945 0.059525168 0.05569307 0.18891536 -0.066032926 -388.60945 0 248200 -388.60945 -388.60945 -0.00039385636 0.0053336965 -0.0065157023 4.3671544e-07 -388.60945 0 248259 -388.60945 -388.60945 0.0062882988 0.0019424175 0.016781091 0.00014138783 -388.60945 0 Loop time of 1.39707 on 1 procs for 2054 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601457582 -388.6094483 -388.6094483 Force two-norm initial, final = 0.683883 2.03755e-05 Force max component initial, final = 0.516974 2.01261e-05 Final line search alpha, max atom move = 1 2.01261e-05 Iterations, force evaluations = 2054 4106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 81.19 Neigh | 0.082994 | 0.082994 | 0.082994 | 0.0 | 5.94 Comm | 0.045723 | 0.045723 | 0.045723 | 0.0 | 3.27 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.03 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.12 Other | | 0.132 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 246 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248259 -388.615 -388.615 156.16835 151.18243 104.53398 212.78863 -388.615 0 248300 -388.6162 -388.6162 -5.9213936 -14.971623 -11.315799 8.5232414 -388.6162 0 248400 -388.61637 -388.61637 -1.6469664 -3.188672 0.87878438 -2.6310117 -388.61637 0 248500 -388.61638 -388.61638 -0.32834561 0.089624452 -0.52241935 -0.55224193 -388.61638 0 248600 -388.61638 -388.61638 -0.64068035 -0.71582065 -0.57143562 -0.63478477 -388.61638 0 248700 -388.61638 -388.61638 0.032637486 0.038353429 0.031068129 0.0284909 -388.61638 0 248800 -388.61638 -388.61638 0.00052028632 0.00058512355 0.00047496792 0.0005007675 -388.61638 0 248900 -388.61638 -388.61638 3.3782734e-06 3.4739459e-06 3.5861319e-06 3.0747423e-06 -388.61638 0 249000 -388.61638 -388.61638 -8.3812079e-07 -1.5599087e-06 -1.4040831e-06 4.4962938e-07 -388.61638 0 249089 -388.61638 -388.61638 -1.9131712e-08 -2.7381396e-08 -1.4533076e-08 -1.5480664e-08 -388.61638 0 Loop time of 0.573619 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614998753 -388.616375782 -388.616375782 Force two-norm initial, final = 0.343423 4.51782e-11 Force max component initial, final = 0.255021 3.28292e-11 Final line search alpha, max atom move = 1 3.28292e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46346 | 0.46346 | 0.46346 | 0.0 | 80.79 Neigh | 0.03474 | 0.03474 | 0.03474 | 0.0 | 6.06 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 3.35 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.12 Other | | 0.05537 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249089 -388.61931 -388.61931 84.589488 75.637724 66.213286 111.91745 -388.61931 0 249100 -388.61952 -388.61952 -41.097168 -54.525861 -56.484393 -12.28125 -388.61952 0 249200 -388.61967 -388.61967 -0.27549604 -0.48990262 -0.11112407 -0.22546143 -388.61967 0 249300 -388.61967 -388.61967 -0.029073335 0.023300033 -0.0014775838 -0.10904246 -388.61967 0 249400 -388.61967 -388.61967 -0.38146901 -0.31305462 -0.44732556 -0.38402685 -388.61967 0 249500 -388.61967 -388.61967 0.005980909 0.0056217869 0.0065518363 0.0057691038 -388.61967 0 249600 -388.61967 -388.61967 0.0016005831 0.0023365138 0.0022015138 0.00026372169 -388.61967 0 249700 -388.61967 -388.61967 -2.7080459e-08 2.3510542e-08 2.0540501e-06 -2.158802e-06 -388.61967 0 249800 -388.61967 -388.61967 9.1672393e-08 -1.469193e-06 1.7311608e-06 1.3049364e-08 -388.61967 0 249877 -388.61967 -388.61967 1.6443242e-08 1.7083733e-08 1.9387521e-08 1.2858472e-08 -388.61967 0 Loop time of 0.526276 on 1 procs for 788 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 = -388.619314748 -388.619667173 -388.619667173 Force two-norm initial, final = 0.183173 4.38879e-11 Force max component initial, final = 0.134196 2.32519e-11 Final line search alpha, max atom move = 1 2.32519e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43624 | 0.43624 | 0.43624 | 0.0 | 82.89 Neigh | 0.020786 | 0.020786 | 0.020786 | 0.0 | 3.95 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 3.22 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.13 Other | | 0.0515 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 64 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 : 249877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249877 -388.61848 -388.61848 -38.270232 -31.695527 -36.709712 -46.405458 -388.61848 0 249900 -388.61852 -388.61852 6.7590411 4.6016094 8.816951 6.8585627 -388.61852 0 250000 -388.61853 -388.61853 -0.058650277 -0.11395578 -0.18639381 0.12439875 -388.61853 0 250100 -388.61853 -388.61853 0.052482768 -0.030313268 0.23382388 -0.046062308 -388.61853 0 250200 -388.61853 -388.61853 0.028957889 0.082130751 0.036163127 -0.031420212 -388.61853 0 250300 -388.61853 -388.61853 -0.011279989 -0.019247443 -0.0027796382 -0.011812887 -388.61853 0 250400 -388.61853 -388.61853 0.0018018434 0.0018362378 0.0022037527 0.0013655396 -388.61853 0 250500 -388.61853 -388.61853 1.7858462e-05 -5.0434264e-05 4.8247285e-05 5.5762364e-05 -388.61853 0 250600 -388.61853 -388.61853 -7.6595314e-07 -6.2131876e-07 -7.7263025e-07 -9.039104e-07 -388.61853 0 250700 -388.61853 -388.61853 1.2422171e-09 7.0073352e-11 5.7264468e-09 -2.0698688e-09 -388.61853 0 250739 -388.61853 -388.61853 -4.342677e-09 -3.3312123e-09 -6.9597054e-09 -2.7371134e-09 -388.61853 0 Loop time of 0.551619 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618478433 -388.618533456 -388.618533456 Force two-norm initial, final = 0.0815572 1.08691e-11 Force max component initial, final = 0.0556587 8.34681e-12 Final line search alpha, max atom move = 1 8.34681e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47375 | 0.47375 | 0.47375 | 0.0 | 85.88 Neigh | 0.0031261 | 0.0031261 | 0.0031261 | 0.0 | 0.57 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 3.14 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.13 Other | | 0.05658 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 250739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250739 -388.61221 -388.61221 -165.36201 -126.4155 -114.46165 -255.20889 -388.61221 0 250800 -388.61514 -388.61514 -88.599816 -56.163321 -37.725287 -171.91084 -388.61514 0 250900 -388.61572 -388.61572 -5.807879 -0.53941537 -9.2252347 -7.6589869 -388.61572 0 251000 -388.6158 -388.6158 0.71766642 0.64496302 1.6733069 -0.16527069 -388.6158 0 251100 -388.6158 -388.6158 0.26582335 0.31038278 0.34498633 0.14210095 -388.6158 0 251200 -388.6158 -388.6158 -0.25385868 -0.27622234 -0.17850567 -0.30684802 -388.6158 0 251300 -388.6158 -388.6158 -0.16141192 -0.20672045 -0.14950385 -0.12801144 -388.6158 0 251400 -388.6158 -388.6158 -0.18505957 -0.21543154 -0.22642015 -0.11332701 -388.6158 0 251500 -388.6158 -388.6158 -0.44532609 -0.41095826 -0.64147219 -0.28354781 -388.6158 0 251600 -388.6158 -388.6158 0.002343238 0.0024120698 0.002397059 0.0022205854 -388.6158 0 251700 -388.6158 -388.6158 -2.9879617e-05 -3.3051077e-05 -4.6534766e-05 -1.0053007e-05 -388.6158 0 251800 -388.6158 -388.6158 8.052179e-07 -8.1284309e-07 -3.6682565e-06 6.8967532e-06 -388.6158 0 251900 -388.6158 -388.6158 -1.1017023e-07 -1.2119641e-07 -1.0441388e-07 -1.049004e-07 -388.6158 0 251986 -388.6158 -388.6158 3.6184882e-09 3.7375668e-09 1.000089e-08 -2.8829922e-09 -388.6158 0 Loop time of 0.83126 on 1 procs for 1247 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612209628 -388.615804528 -388.615804528 Force two-norm initial, final = 0.372525 1.43436e-11 Force max component initial, final = 0.306065 1.19798e-11 Final line search alpha, max atom move = 1 1.19798e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67976 | 0.67976 | 0.67976 | 0.0 | 81.77 Neigh | 0.043647 | 0.043647 | 0.043647 | 0.0 | 5.25 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 3.26 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.13 Other | | 0.07949 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251986 -388.61339 -388.61339 -263.19009 -282.95569 -99.795276 -406.81932 -388.61339 0 252000 -388.61611 -388.61611 229.89592 143.96143 383.33695 162.38939 -388.61611 0 252100 -388.61887 -388.61887 11.211382 -9.7702285 34.77734 8.6270363 -388.61887 0 252200 -388.61904 -388.61904 -0.81593833 -0.73985818 0.30817185 -2.0161287 -388.61904 0 252300 -388.61904 -388.61904 0.32778357 0.68723934 0.28253198 0.013579371 -388.61904 0 252400 -388.61904 -388.61904 0.024350063 -0.036916573 -0.0056570427 0.1156238 -388.61904 0 252500 -388.61904 -388.61904 -0.0035929243 -0.0043923034 -0.0055967192 -0.00078975014 -388.61904 0 252600 -388.61904 -388.61904 0.0013099128 0.0037247174 -0.0014497575 0.0016547785 -388.61904 0 252700 -388.61904 -388.61904 -0.000215412 -0.0002079051 -0.00022554194 -0.00021278896 -388.61904 0 252800 -388.61904 -388.61904 -2.5736529e-09 -6.4348939e-08 -9.7645829e-08 1.5427381e-07 -388.61904 0 252900 -388.61904 -388.61904 2.8860982e-10 4.1276642e-11 1.298028e-10 6.9475002e-10 -388.61904 0 252941 -388.61904 -388.61904 -8.5068909e-09 -1.2888536e-08 -1.3250533e-08 6.1839577e-10 -388.61904 0 Loop time of 0.748855 on 1 procs for 955 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613387436 -388.619041217 -388.619041217 Force two-norm initial, final = 0.614493 2.24913e-11 Force max component initial, final = 0.487324 1.58526e-11 Final line search alpha, max atom move = 1 1.58526e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56595 | 0.56595 | 0.56595 | 0.0 | 75.58 Neigh | 0.046065 | 0.046065 | 0.046065 | 0.0 | 6.15 Comm | 0.031589 | 0.031589 | 0.031589 | 0.0 | 4.22 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.12 Other | | 0.1041 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252941 -388.63245 -388.63245 -334.47266 -406.74361 -78.306097 -518.36827 -388.63245 0 253000 -388.64066 -388.64066 -25.470283 -15.827987 -28.40312 -32.179742 -388.64066 0 253100 -388.64209 -388.64209 -5.9954733 -1.2986827 -5.7972385 -10.890499 -388.64209 0 253200 -388.64226 -388.64226 -0.10488626 -0.072274775 -0.11385978 -0.12852422 -388.64226 0 253300 -388.64226 -388.64226 1.1673396 1.0991601 1.3275461 1.0753127 -388.64226 0 253400 -388.64226 -388.64226 0.11161749 0.082587001 0.16517892 0.08708654 -388.64226 0 253500 -388.64226 -388.64226 0.048459658 0.040508069 0.069295809 0.035575095 -388.64226 0 253600 -388.64226 -388.64226 0.17464142 0.26268153 0.24594084 0.015301876 -388.64226 0 253700 -388.64226 -388.64226 -0.11131338 -0.13531845 -0.10208592 -0.096535778 -388.64226 0 253800 -388.64226 -388.64226 -0.019869943 -0.01719547 -0.022823552 -0.019590809 -388.64226 0 253900 -388.64226 -388.64226 -0.00017688308 -5.1889429e-05 -0.00021052671 -0.00026823309 -388.64226 0 254000 -388.64226 -388.64226 3.0859163e-07 -1.4867832e-05 4.6516828e-06 1.1141924e-05 -388.64226 0 254100 -388.64226 -388.64226 -4.3421842e-07 -3.6012324e-07 -4.8716813e-07 -4.5536388e-07 -388.64226 0 254142 -388.64226 -388.64226 9.3471591e-09 9.3605165e-09 9.7603941e-09 8.9205666e-09 -388.64226 0 Loop time of 1.00188 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632447093 -388.64226473 -388.64226473 Force two-norm initial, final = 0.808216 2.32105e-11 Force max component initial, final = 0.620272 1.16597e-11 Final line search alpha, max atom move = 1 1.16597e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8107 | 0.8107 | 0.8107 | 0.0 | 80.92 Neigh | 0.049059 | 0.049059 | 0.049059 | 0.0 | 4.90 Comm | 0.033617 | 0.033617 | 0.033617 | 0.0 | 3.36 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.03 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.13 Other | | 0.1069 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254142 -388.67769 -388.67769 -322.95508 -280.41811 -88.196443 -600.25068 -388.67769 0 254200 -388.68684 -388.68684 -23.099696 -26.275332 -38.614175 -4.4095827 -388.68684 0 254300 -388.68808 -388.68808 -4.420756 -11.507742 -7.0750169 5.3204911 -388.68808 0 254400 -388.68815 -388.68815 -0.53603067 -0.60876606 -0.51060252 -0.48872344 -388.68815 0 254500 -388.68815 -388.68815 0.19954779 0.066926775 0.53727209 -0.0055555015 -388.68815 0 254600 -388.68815 -388.68815 -0.15996381 -0.24045523 -0.14754144 -0.091894753 -388.68815 0 254700 -388.68815 -388.68815 -0.33441263 -0.32226615 -0.34888737 -0.33208438 -388.68815 0 254800 -388.68815 -388.68815 -0.024844727 -0.015147765 -0.015803212 -0.043583203 -388.68815 0 254900 -388.68815 -388.68815 0.0032226385 0.0028215464 0.0036058573 0.0032405118 -388.68815 0 255000 -388.68815 -388.68815 0.0075030274 0.0066204063 0.0095085023 0.0063801735 -388.68815 0 255100 -388.68815 -388.68815 7.1464422e-05 6.3345166e-05 0.00010225256 4.8795537e-05 -388.68815 0 255189 -388.68815 -388.68815 -1.1595111e-05 -1.1276467e-05 -1.4515655e-05 -8.9932101e-06 -388.68815 0 Loop time of 0.988923 on 1 procs for 1047 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 = -388.677691354 -388.688148881 -388.688148881 Force two-norm initial, final = 0.818589 2.44618e-08 Force max component initial, final = 0.717284 1.73184e-08 Final line search alpha, max atom move = 1 1.73184e-08 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77955 | 0.77955 | 0.77955 | 0.0 | 78.83 Neigh | 0.071312 | 0.071312 | 0.071312 | 0.0 | 7.21 Comm | 0.031229 | 0.031229 | 0.031229 | 0.0 | 3.16 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.12 Other | | 0.1054 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 157 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255189 -388.74662 -388.74662 -256.64427 -249.51519 -114.74871 -405.66891 -388.74662 0 255200 -388.75135 -388.75135 -509.88432 -540.03242 -774.47851 -215.14204 -388.75135 0 255300 -388.75547 -388.75547 -10.42321 1.4847141 -19.715855 -13.038489 -388.75547 0 255400 -388.75556 -388.75556 0.95114742 0.012461177 0.50440401 2.3365771 -388.75556 0 255500 -388.75557 -388.75557 -0.28674738 0.99257854 -2.4446566 0.59183589 -388.75557 0 255600 -388.75557 -388.75557 -0.098401559 -0.064111546 -0.18352102 -0.04757211 -388.75557 0 255700 -388.75557 -388.75557 -0.0062660932 0.01105286 -0.026638617 -0.003212522 -388.75557 0 255800 -388.75557 -388.75557 -0.0015931131 2.4616543e-05 -0.002902864 -0.0019010918 -388.75557 0 255900 -388.75557 -388.75557 -5.150165e-06 -4.7778721e-05 3.524909e-05 -2.9208636e-06 -388.75557 0 256000 -388.75557 -388.75557 -1.0418275e-06 -7.9986339e-07 -1.1808126e-06 -1.1448065e-06 -388.75557 0 256100 -388.75557 -388.75557 4.0774115e-08 4.1650166e-08 3.3797449e-08 4.6874731e-08 -388.75557 0 256200 -388.75557 -388.75557 -3.5428838e-09 -2.753584e-09 -1.0435321e-08 2.5602542e-09 -388.75557 0 256227 -388.75557 -388.75557 3.5746073e-10 -4.2783319e-10 1.7135209e-10 1.3288633e-09 -388.75557 0 Loop time of 1.07172 on 1 procs for 1038 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 = -388.746619057 -388.755571339 -388.755571339 Force two-norm initial, final = 0.617189 3.45994e-12 Force max component initial, final = 0.484151 1.58616e-12 Final line search alpha, max atom move = 1 1.58616e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86623 | 0.86623 | 0.86623 | 0.0 | 80.83 Neigh | 0.06141 | 0.06141 | 0.06141 | 0.0 | 5.73 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 3.58 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.11 Other | | 0.1043 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256227 -388.83151 -388.83151 -290.41047 -254.23272 -122.97129 -494.02741 -388.83151 0 256300 -388.83914 -388.83914 -57.623621 -30.774609 -85.807519 -56.288736 -388.83914 0 256400 -388.83929 -388.83929 1.1583866 1.0976119 0.53383565 1.8437124 -388.83929 0 256500 -388.83929 -388.83929 -0.46051975 -0.65090045 -0.13095349 -0.5997053 -388.83929 0 256600 -388.83929 -388.83929 -0.0020370697 -0.018484725 -0.007224941 0.019598457 -388.83929 0 256700 -388.83929 -388.83929 -0.038586585 -0.019671855 -0.030943355 -0.065144546 -388.83929 0 256800 -388.83929 -388.83929 -0.023105846 0.0028229626 -0.016141043 -0.055999458 -388.83929 0 256900 -388.83929 -388.83929 -0.067234083 -0.10462743 -0.038618727 -0.058456094 -388.83929 0 257000 -388.83929 -388.83929 -0.0088191503 -0.0026154673 -0.0073101747 -0.016531809 -388.83929 0 257100 -388.83929 -388.83929 -1.413941e-06 -1.2691052e-05 4.7680837e-05 -3.9231607e-05 -388.83929 0 257200 -388.83929 -388.83929 -5.2464829e-08 2.7329305e-07 -2.5519466e-07 -1.7549287e-07 -388.83929 0 257300 -388.83929 -388.83929 7.3752399e-09 1.5018148e-08 1.1175321e-08 -4.06775e-09 -388.83929 0 257326 -388.83929 -388.83929 -5.6702905e-10 -1.4509146e-09 4.579213e-09 -4.8293855e-09 -388.83929 0 Loop time of 1.38417 on 1 procs for 1099 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831514428 -388.839291655 -388.839291655 Force two-norm initial, final = 0.71548 9.51198e-12 Force max component initial, final = 0.589045 5.75833e-12 Final line search alpha, max atom move = 1 5.75833e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1151 | 1.1151 | 1.1151 | 0.0 | 80.56 Neigh | 0.04121 | 0.04121 | 0.04121 | 0.0 | 2.98 Comm | 0.057546 | 0.057546 | 0.057546 | 0.0 | 4.16 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.09 Other | | 0.1689 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257326 -388.92735 -388.92735 -371.24205 -351.39713 -162.29218 -600.03683 -388.92735 0 257400 -388.93812 -388.93812 17.207663 84.501955 -82.534667 49.655702 -388.93812 0 257500 -388.93871 -388.93871 -7.0553064 -1.8140828 -7.3030184 -12.048818 -388.93871 0 257600 -388.93871 -388.93871 0.37978268 0.42485913 0.41843651 0.2960524 -388.93871 0 257700 -388.93871 -388.93871 0.10229336 -2.0707953 2.0416478 0.33602758 -388.93871 0 257800 -388.93871 -388.93871 -0.11321437 -0.11164371 -0.10664215 -0.12135724 -388.93871 0 257900 -388.93871 -388.93871 4.4577095e-05 0.00021000025 1.6989608e-05 -9.3258569e-05 -388.93871 0 258000 -388.93871 -388.93871 -2.0015183e-05 -1.7137163e-05 -1.9723187e-05 -2.31852e-05 -388.93871 0 258100 -388.93871 -388.93871 -8.2250846e-08 -6.5501457e-08 -8.0012656e-08 -1.0123843e-07 -388.93871 0 258135 -388.93871 -388.93871 1.4173175e-08 2.0111203e-08 1.9446701e-08 2.9616211e-09 -388.93871 0 Loop time of 1.16832 on 1 procs for 809 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927350507 -388.938713355 -388.938713355 Force two-norm initial, final = 0.891916 4.84014e-11 Force max component initial, final = 0.714912 2.39367e-11 Final line search alpha, max atom move = 1 2.39367e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92861 | 0.92861 | 0.92861 | 0.0 | 79.48 Neigh | 0.047507 | 0.047507 | 0.047507 | 0.0 | 4.07 Comm | 0.038811 | 0.038811 | 0.038811 | 0.0 | 3.32 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.07 Other | | 0.1524 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 258135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258135 -389.04864 -389.04864 -472.42758 -304.23684 -199.25097 -913.79493 -389.04864 0 258200 -389.06068 -389.06068 -76.341384 -7.3889656 -129.14672 -92.488466 -389.06068 0 258300 -389.06184 -389.06184 9.9257191 6.7616668 -1.7004484 24.715939 -389.06184 0 258400 -389.06197 -389.06197 1.3279928 -0.13097191 3.1987388 0.91621154 -389.06197 0 258500 -389.06197 -389.06197 0.023878355 0.39229743 -0.37050455 0.049842184 -389.06197 0 258600 -389.06197 -389.06197 -0.18617349 -0.12993886 -0.20296592 -0.22561568 -389.06197 0 258700 -389.06197 -389.06197 -0.061755542 -0.046429372 -0.091903743 -0.04693351 -389.06197 0 258800 -389.06197 -389.06197 -0.019212147 0.022313041 -0.04640695 -0.033542531 -389.06197 0 258891 -389.06197 -389.06197 0.00055876915 -2.4978193e-05 0.0028287992 -0.0011275136 -389.06197 0 Loop time of 0.749151 on 1 procs for 756 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 = -389.048635785 -389.061971104 -389.061971104 Force two-norm initial, final = 1.21294 5.52586e-06 Force max component initial, final = 1.08754 3.36351e-06 Final line search alpha, max atom move = 1 3.36351e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53835 | 0.53835 | 0.53835 | 0.0 | 71.86 Neigh | 0.12438 | 0.12438 | 0.12438 | 0.0 | 16.60 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.75 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.06499 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258891 -389.18135 -389.18135 -335.7764 -127.13985 -105.65418 -774.53516 -389.18135 0 258900 -389.18752 -389.18752 127.27466 103.90479 99.926593 177.99258 -389.18752 0 259000 -389.19025 -389.19025 -8.0816235 -2.8600557 8.977807 -30.362622 -389.19025 0 259100 -389.19037 -389.19037 3.7208953 5.6156444 2.7931492 2.7538923 -389.19037 0 259200 -389.19039 -389.19039 -0.44236398 -0.40035637 -0.44861063 -0.47812493 -389.19039 0 259300 -389.19039 -389.19039 -0.41278356 -0.31026285 -0.45539938 -0.47268845 -389.19039 0 259400 -389.19039 -389.19039 -0.09203359 -0.11014476 -0.0018008536 -0.16415515 -389.19039 0 259500 -389.19039 -389.19039 -0.079497036 -0.039924942 -0.1556363 -0.042929863 -389.19039 0 259600 -389.19039 -389.19039 -0.019875825 0.0047476056 -0.0049615555 -0.059413525 -389.19039 0 259700 -389.19039 -389.19039 -0.00026044874 -0.00083840622 7.3935625e-05 -1.6875631e-05 -389.19039 0 259710 -389.19039 -389.19039 9.4309167e-07 0.00083915892 -0.0006304967 -0.00020583294 -389.19039 0 Loop time of 0.909644 on 1 procs for 819 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181349106 -389.190386134 -389.190386134 Force two-norm initial, final = 0.989242 1.28603e-06 Force max component initial, final = 0.920933 9.96977e-07 Final line search alpha, max atom move = 1 9.96977e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69596 | 0.69596 | 0.69596 | 0.0 | 76.51 Neigh | 0.099237 | 0.099237 | 0.099237 | 0.0 | 10.91 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 2.49 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.09076 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 171 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 : 259710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259710 -389.30341 -389.30341 -243.8981 -48.363445 -52.970752 -630.3601 -389.30341 0 259800 -389.31005 -389.31005 -27.250565 13.308274 -51.995808 -43.064162 -389.31005 0 259900 -389.31008 -389.31008 -4.4081056 -3.8022632 -1.2961262 -8.1259274 -389.31008 0 260000 -389.31009 -389.31009 -1.2314876 -2.082063 -1.2168341 -0.39556566 -389.31009 0 260100 -389.3101 -389.3101 -0.54275327 0.26188999 -0.83521906 -1.0549307 -389.3101 0 260200 -389.3101 -389.3101 -0.30187801 -0.69848117 0.10955157 -0.31670443 -389.3101 0 260300 -389.3101 -389.3101 -0.12344834 -0.18070867 -0.019818849 -0.1698175 -389.3101 0 260400 -389.3101 -389.3101 -0.1998631 -0.027526314 -0.42334101 -0.14872199 -389.3101 0 260500 -389.3101 -389.3101 0.011559902 -0.0069400497 0.043449927 -0.00183017 -389.3101 0 260600 -389.3101 -389.3101 -0.00016046387 -0.00014986038 -0.00026261866 -6.8912558e-05 -389.3101 0 260700 -389.3101 -389.3101 1.0192031e-05 -7.327923e-05 0.00018561563 -8.1760309e-05 -389.3101 0 260800 -389.3101 -389.3101 1.2215367e-06 6.9926821e-07 1.3019716e-06 1.6633703e-06 -389.3101 0 260824 -389.3101 -389.3101 1.2717046e-06 1.397336e-06 -1.4275435e-06 3.8453213e-06 -389.3101 0 Loop time of 0.977571 on 1 procs for 1114 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 = -389.30340546 -389.310096588 -389.310096588 Force two-norm initial, final = 0.802911 5.19629e-09 Force max component initial, final = 0.749079 4.57055e-09 Final line search alpha, max atom move = 1 4.57055e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80281 | 0.80281 | 0.80281 | 0.0 | 82.12 Neigh | 0.047237 | 0.047237 | 0.047237 | 0.0 | 4.83 Comm | 0.028276 | 0.028276 | 0.028276 | 0.0 | 2.89 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.12 Other | | 0.09788 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260824 -389.40994 -389.40994 -246.80996 -110.47236 -102.54258 -527.41496 -389.40994 0 260900 -389.41507 -389.41507 3.8015145 4.7977006 3.8734128 2.7334303 -389.41507 0 261000 -389.41515 -389.41515 -0.10963269 -0.71407448 0.81714682 -0.43197041 -389.41515 0 261100 -389.41516 -389.41516 -0.33971057 -0.36446578 -0.016253966 -0.63841195 -389.41516 0 261200 -389.41516 -389.41516 0.49715636 1.2868468 -0.25911689 0.46373912 -389.41516 0 261300 -389.41516 -389.41516 -0.057940042 -0.094002447 -0.035098813 -0.044718866 -389.41516 0 261400 -389.41516 -389.41516 -0.081401786 -0.11499447 -0.060757849 -0.068453035 -389.41516 0 261500 -389.41516 -389.41516 -0.011548627 -0.0097789989 -0.013464592 -0.01140229 -389.41516 0 261600 -389.41516 -389.41516 0.017265818 0.036615755 0.033556756 -0.018375056 -389.41516 0 261700 -389.41516 -389.41516 8.9193556e-05 -0.00010033623 2.2722419e-05 0.00034519448 -389.41516 0 261800 -389.41516 -389.41516 -0.00062078663 -0.00049223908 -0.0010705781 -0.00029954274 -389.41516 0 261900 -389.41516 -389.41516 2.4475922e-08 4.7697692e-07 -2.8501074e-07 -1.1853842e-07 -389.41516 0 262000 -389.41516 -389.41516 2.238267e-09 4.5680015e-08 -6.5394246e-08 2.6429032e-08 -389.41516 0 262003 -389.41516 -389.41516 -8.9706094e-09 9.9920811e-08 -4.1105272e-08 -8.5727367e-08 -389.41516 0 Loop time of 0.963453 on 1 procs for 1179 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 = -389.409943404 -389.415157003 -389.415157003 Force two-norm initial, final = 0.696648 1.89253e-10 Force max component initial, final = 0.626488 1.18625e-10 Final line search alpha, max atom move = 1 1.18625e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79348 | 0.79348 | 0.79348 | 0.0 | 82.36 Neigh | 0.039204 | 0.039204 | 0.039204 | 0.0 | 4.07 Comm | 0.033885 | 0.033885 | 0.033885 | 0.0 | 3.52 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.03 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.12 Other | | 0.09544 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262003 -389.49565 -389.49565 -103.06712 34.662288 -37.074213 -306.78944 -389.49565 0 262100 -389.49803 -389.49803 -0.38465787 -0.44958933 -0.46684065 -0.23754363 -389.49803 0 262200 -389.49803 -389.49803 0.55002865 1.5540756 0.42353696 -0.32752661 -389.49803 0 262300 -389.49803 -389.49803 0.24268376 0.28164332 -0.026072619 0.47248057 -389.49803 0 262400 -389.49803 -389.49803 0.056936815 0.0056045476 0.06593786 0.099268037 -389.49803 0 262500 -389.49803 -389.49803 0.039943812 0.11882078 0.0042305016 -0.0032198505 -389.49803 0 262600 -389.49803 -389.49803 0.0019403116 0.00025093843 0.0024219554 0.0031480409 -389.49803 0 262700 -389.49803 -389.49803 0.00091677801 0.0015373765 0.000614809 0.00059814849 -389.49803 0 262716 -389.49803 -389.49803 -0.0013421042 -0.001348141 -0.0013790748 -0.0012990968 -389.49803 0 Loop time of 0.63757 on 1 procs for 713 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 = -389.495647019 -389.49803396 -389.49803396 Force two-norm initial, final = 0.40772 2.83541e-06 Force max component initial, final = 0.364272 1.63721e-06 Final line search alpha, max atom move = 1 1.63721e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54959 | 0.54959 | 0.54959 | 0.0 | 86.20 Neigh | 0.015764 | 0.015764 | 0.015764 | 0.0 | 2.47 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.66 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.05444 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 262716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262716 -389.5495 -389.5495 -48.105431 84.537609 24.032318 -252.88622 -389.5495 0 262800 -389.55043 -389.55043 -4.1503665 -3.5525875 -4.3762062 -4.5223057 -389.55043 0 262900 -389.55044 -389.55044 -0.61666261 -1.1753746 0.1071263 -0.78173954 -389.55044 0 263000 -389.55044 -389.55044 -1.059352 -0.88822858 -0.63160576 -1.6582216 -389.55044 0 263100 -389.55044 -389.55044 0.17230278 0.19503074 0.19611644 0.12576116 -389.55044 0 263200 -389.55044 -389.55044 0.0035965079 0.015857167 0.010936044 -0.016003688 -389.55044 0 263300 -389.55044 -389.55044 0.00090350423 0.0011558973 0.00088243688 0.00067217851 -389.55044 0 263400 -389.55044 -389.55044 5.6930465e-05 1.2490018e-05 0.00011300074 4.5300637e-05 -389.55044 0 263500 -389.55044 -389.55044 5.320819e-09 -2.2102005e-06 1.337466e-06 8.8869699e-07 -389.55044 0 263593 -389.55044 -389.55044 4.2782859e-09 -1.3664414e-10 1.1158757e-08 1.8127445e-09 -389.55044 0 Loop time of 0.667362 on 1 procs for 877 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 = -389.549502713 -389.550442118 -389.550442118 Force two-norm initial, final = 0.33226 1.72303e-11 Force max component initial, final = 0.300212 1.32457e-11 Final line search alpha, max atom move = 1 1.32457e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55554 | 0.55554 | 0.55554 | 0.0 | 83.24 Neigh | 0.020163 | 0.020163 | 0.020163 | 0.0 | 3.02 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 3.21 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.13 Other | | 0.06915 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 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 : 263593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263593 -389.56858 -389.56858 15.066146 61.909253 66.053934 -82.76475 -389.56858 0 263600 -389.56861 -389.56861 -9.1305938 -12.541306 -14.437033 -0.41344272 -389.56861 0 263700 -389.56863 -389.56863 1.0906448 0.63187882 1.1265295 1.5135261 -389.56863 0 263800 -389.56863 -389.56863 0.50983145 0.47915462 0.30438763 0.7459521 -389.56863 0 263900 -389.56863 -389.56863 0.68938572 0.44971494 0.71284736 0.90559486 -389.56863 0 264000 -389.56863 -389.56863 0.10079793 -0.0030742246 0.14532829 0.16013972 -389.56863 0 264100 -389.56863 -389.56863 0.020299559 0.042221858 -0.014100099 0.032776919 -389.56863 0 264200 -389.56863 -389.56863 0.0037505738 -0.00093355605 0.0070280876 0.0051571898 -389.56863 0 264300 -389.56863 -389.56863 0.00043786597 0.00045215964 0.00044264663 0.00041879164 -389.56863 0 264400 -389.56863 -389.56863 -5.4825459e-07 -5.2084817e-07 -5.4630131e-07 -5.7761428e-07 -389.56863 0 264500 -389.56863 -389.56863 -4.2092659e-08 -3.4427068e-08 -4.5948889e-08 -4.5902021e-08 -389.56863 0 264549 -389.56863 -389.56863 -8.7273191e-09 -2.790489e-08 -1.457201e-08 1.6294943e-08 -389.56863 0 Loop time of 0.845816 on 1 procs for 956 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 = -389.568583695 -389.568632529 -389.568632529 Force two-norm initial, final = 0.146177 4.48204e-11 Force max component initial, final = 0.098246 3.31224e-11 Final line search alpha, max atom move = 1 3.31224e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73341 | 0.73341 | 0.73341 | 0.0 | 86.71 Neigh | 0.010825 | 0.010825 | 0.010825 | 0.0 | 1.28 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.72 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.11 Other | | 0.07747 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 264549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264549 -389.55728 -389.55728 94.709813 31.618194 97.482586 155.02866 -389.55728 0 264600 -389.55763 -389.55763 -24.65117 -33.177037 -38.568769 -2.207703 -389.55763 0 264700 -389.55764 -389.55764 0.078651899 0.57244415 -0.56705521 0.23056676 -389.55764 0 264800 -389.55764 -389.55764 0.03976059 0.030346895 0.054006268 0.034928606 -389.55764 0 264900 -389.55764 -389.55764 0.0010406527 0.0026525764 -0.0020397294 0.0025091112 -389.55764 0 265000 -389.55764 -389.55764 6.2986546e-05 7.2163689e-05 4.8293474e-05 6.8502476e-05 -389.55764 0 265100 -389.55764 -389.55764 7.2790204e-08 1.7355927e-07 6.3099492e-07 -5.8618357e-07 -389.55764 0 265152 -389.55764 -389.55764 -6.7889837e-10 -3.4628189e-08 -2.1460019e-08 5.4051513e-08 -389.55764 0 Loop time of 0.463841 on 1 procs for 603 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 = -389.557276768 -389.5576386 -389.5576386 Force two-norm initial, final = 0.230369 8.19125e-11 Force max component initial, final = 0.184029 6.41632e-11 Final line search alpha, max atom move = 1 6.41632e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3865 | 0.3865 | 0.3865 | 0.0 | 83.33 Neigh | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.10 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 3.20 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.13 Other | | 0.04742 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 265152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265152 -389.52297 -389.52297 89.594824 -5.4232797 77.279694 196.92806 -389.52297 0 265200 -389.52373 -389.52373 7.8959518 9.2937431 12.69109 1.7030222 -389.52373 0 265300 -389.52375 -389.52375 0.95807822 1.529045 1.4016464 -0.056456711 -389.52375 0 265400 -389.52375 -389.52375 0.60831051 0.52043211 1.015418 0.28908145 -389.52375 0 265500 -389.52375 -389.52375 0.35906636 0.48241731 0.64456732 -0.04978554 -389.52375 0 265600 -389.52375 -389.52375 0.0018333746 0.0096589786 -0.01278472 0.0086258649 -389.52375 0 265700 -389.52375 -389.52375 -0.00077132173 -0.00074958701 -0.00061434544 -0.00095003274 -389.52375 0 265800 -389.52375 -389.52375 0.00012424232 3.2216341e-05 0.00014532974 0.00019518089 -389.52375 0 265883 -389.52375 -389.52375 3.0424673e-08 5.7499108e-08 1.3953921e-07 -1.057643e-07 -389.52375 0 Loop time of 0.553336 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 = -389.522971156 -389.523750032 -389.523750032 Force two-norm initial, final = 0.270326 1.94969e-09 Force max component initial, final = 0.233793 4.68385e-10 Final line search alpha, max atom move = 1 4.68385e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46216 | 0.46216 | 0.46216 | 0.0 | 83.52 Neigh | 0.014016 | 0.014016 | 0.014016 | 0.0 | 2.53 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 3.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.13 Other | | 0.05843 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 265883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265883 -389.47828 -389.47828 -0.89397379 -14.282194 -126.08112 137.68139 -389.47828 0 265900 -389.47867 -389.47867 -41.841601 -45.926939 -29.889075 -49.708788 -389.47867 0 266000 -389.47871 -389.47871 -0.3869153 0.94895941 0.18680869 -2.296514 -389.47871 0 266100 -389.47871 -389.47871 -0.03096605 -0.064642426 -0.017713403 -0.010542321 -389.47871 0 266200 -389.47871 -389.47871 0.02485118 0.042567835 0.020594689 0.011391018 -389.47871 0 266240 -389.47871 -389.47871 0.011870797 0.042624651 0.0062764871 -0.013288746 -389.47871 0 Loop time of 0.291577 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478275655 -389.478705812 -389.478705812 Force two-norm initial, final = 0.234806 5.45875e-05 Force max component initial, final = 0.163478 5.06122e-05 Final line search alpha, max atom move = 1 5.06122e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23832 | 0.23832 | 0.23832 | 0.0 | 81.73 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 4.29 Comm | 0.0095596 | 0.0095596 | 0.0095596 | 0.0 | 3.28 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.14 Other | | 0.03071 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266240 -389.41942 -389.41942 110.49658 -40.722371 80.012087 292.20001 -389.41942 0 266300 -389.42092 -389.42092 -8.2111154 -23.165699 4.7058136 -6.1734614 -389.42092 0 266400 -389.42095 -389.42095 -1.4017129 -1.0170835 -2.4171037 -0.77095148 -389.42095 0 266500 -389.42095 -389.42095 0.30506014 1.79884 0.086610524 -0.97027014 -389.42095 0 266600 -389.42095 -389.42095 0.0055337009 0.20938788 0.19303538 -0.38582216 -389.42095 0 266700 -389.42095 -389.42095 -0.021991744 -0.025450899 -0.021691079 -0.018833254 -389.42095 0 266751 -389.42095 -389.42095 2.0046252e-05 4.1670102e-05 5.301042e-05 -3.4541766e-05 -389.42095 0 Loop time of 0.535107 on 1 procs for 511 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419416855 -389.420949524 -389.420949524 Force two-norm initial, final = 0.390832 7.4406e-07 Force max component initial, final = 0.346953 2.01319e-07 Final line search alpha, max atom move = 1 2.01319e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45141 | 0.45141 | 0.45141 | 0.0 | 84.36 Neigh | 0.027817 | 0.027817 | 0.027817 | 0.0 | 5.20 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 2.68 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04093 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 266751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266751 -389.35671 -389.35671 104.37536 -73.017203 64.783669 321.35961 -389.35671 0 266800 -389.35821 -389.35821 -4.4070814 -7.3401118 -3.8410588 -2.0400735 -389.35821 0 266900 -389.35829 -389.35829 -0.82822165 -1.1763358 -2.0892513 0.78092215 -389.35829 0 267000 -389.35829 -389.35829 0.40917907 0.78971377 -0.24887299 0.68669643 -389.35829 0 267100 -389.35829 -389.35829 0.13425218 0.30089339 0.67024778 -0.56838464 -389.35829 0 267200 -389.35829 -389.35829 -0.014146667 -0.17808852 -0.0095898784 0.1452384 -389.35829 0 267300 -389.35829 -389.35829 -0.0024297964 -0.0024342491 -0.0023013259 -0.0025538142 -389.35829 0 267400 -389.35829 -389.35829 -0.00011190356 -0.00019268806 -0.00029459555 0.00015157294 -389.35829 0 267500 -389.35829 -389.35829 -1.4339033e-05 -1.451314e-05 -1.4904035e-05 -1.3599925e-05 -389.35829 0 267600 -389.35829 -389.35829 1.5706941e-08 -9.2440103e-09 -8.2389572e-08 1.3875441e-07 -389.35829 0 267655 -389.35829 -389.35829 2.3064558e-09 2.7310239e-09 -8.8402815e-10 5.0723717e-09 -389.35829 0 Loop time of 0.803408 on 1 procs for 904 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 = -389.356710312 -389.358290699 -389.358290699 Force two-norm initial, final = 0.424011 1.50227e-11 Force max component initial, final = 0.381639 6.02291e-12 Final line search alpha, max atom move = 1 6.02291e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63747 | 0.63747 | 0.63747 | 0.0 | 79.35 Neigh | 0.027158 | 0.027158 | 0.027158 | 0.0 | 3.38 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 4.68 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.11 Other | | 0.1001 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 267655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267655 -389.29644 -389.29644 79.684799 -100.65455 48.218144 291.49081 -389.29644 0 267700 -389.2976 -389.2976 -4.9255298 -24.77619 -18.371804 28.371405 -389.2976 0 267800 -389.29765 -389.29765 -1.8234799 -3.5372459 -1.5284035 -0.40479021 -389.29765 0 267900 -389.29765 -389.29765 -0.70136899 -0.6296644 -1.2146137 -0.25982889 -389.29765 0 268000 -389.29765 -389.29765 -0.19370427 -0.22355316 -0.3081184 -0.049441238 -389.29765 0 268079 -389.29765 -389.29765 -0.04754271 -0.036812827 -0.04155386 -0.064261442 -389.29765 0 Loop time of 0.338666 on 1 procs for 424 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 = -389.296435292 -389.297647055 -389.297647055 Force two-norm initial, final = 0.390969 0.000101546 Force max component initial, final = 0.346224 7.63153e-05 Final line search alpha, max atom move = 1 7.63153e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27164 | 0.27164 | 0.27164 | 0.0 | 80.21 Neigh | 0.021123 | 0.021123 | 0.021123 | 0.0 | 6.24 Comm | 0.011187 | 0.011187 | 0.011187 | 0.0 | 3.30 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 | | 0.03422 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 268079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268079 -389.24374 -389.24374 86.370525 -54.997919 47.953879 266.15562 -389.24374 0 268100 -389.24455 -389.24455 -12.301736 -18.396082 -17.039089 -1.4700378 -389.24455 0 268200 -389.24467 -389.24467 0.00068226305 0.38923181 -0.19641443 -0.19077059 -389.24467 0 268300 -389.24467 -389.24467 0.63707639 0.70964543 0.60617091 0.59541282 -389.24467 0 268400 -389.24467 -389.24467 0.0058180395 0.0085837854 0.0050568986 0.0038134344 -389.24467 0 268453 -389.24467 -389.24467 -9.7536933e-06 -0.00033913738 0.00010672162 0.00020315469 -389.24467 0 Loop time of 0.526295 on 1 procs for 374 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243742874 -389.244673786 -389.244673786 Force two-norm initial, final = 0.344918 1.49587e-06 Force max component initial, final = 0.316173 4.02956e-07 Final line search alpha, max atom move = 1 4.02956e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41323 | 0.41323 | 0.41323 | 0.0 | 78.52 Neigh | 0.027402 | 0.027402 | 0.027402 | 0.0 | 5.21 Comm | 0.010491 | 0.010491 | 0.010491 | 0.0 | 1.99 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.012618 | 0.012618 | 0.012618 | 0.0 | 2.40 Other | | 0.06247 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 268453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268453 -389.20275 -389.20275 121.27538 55.978405 42.8467 265.00103 -389.20275 0 268500 -389.20351 -389.20351 -1.7845012 -4.8451285 1.8821781 -2.3905532 -389.20351 0 268600 -389.20356 -389.20356 -0.16030095 -0.23059407 0.46583268 -0.71614146 -389.20356 0 268700 -389.20356 -389.20356 -0.45241061 0.16284262 -0.23242574 -1.2876487 -389.20356 0 268800 -389.20356 -389.20356 -0.30350361 -0.17452036 -0.080239053 -0.65575142 -389.20356 0 268900 -389.20356 -389.20356 -0.061802597 0.038585929 0.0074635449 -0.23145726 -389.20356 0 269000 -389.20356 -389.20356 -0.0029618768 -0.0083927944 -0.0024429336 0.0019500976 -389.20356 0 269100 -389.20356 -389.20356 9.5079114e-06 2.7673704e-05 2.0749407e-05 -1.9899377e-05 -389.20356 0 269200 -389.20356 -389.20356 -4.2017612e-07 -8.6356693e-07 -1.0882036e-06 6.9124212e-07 -389.20356 0 269300 -389.20356 -389.20356 5.5197621e-09 3.1308019e-08 2.3374433e-09 -1.7086176e-08 -389.20356 0 269368 -389.20356 -389.20356 -4.2195111e-11 1.1496796e-09 1.6402955e-09 -2.9165604e-09 -389.20356 0 Loop time of 0.929135 on 1 procs for 915 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 = -389.202749673 -389.203560643 -389.203560643 Force two-norm initial, final = 0.340127 6.54432e-12 Force max component initial, final = 0.314846 3.46498e-12 Final line search alpha, max atom move = 1 3.46498e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77167 | 0.77167 | 0.77167 | 0.0 | 83.05 Neigh | 0.018078 | 0.018078 | 0.018078 | 0.0 | 1.95 Comm | 0.044226 | 0.044226 | 0.044226 | 0.0 | 4.76 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.11 Other | | 0.09398 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 269368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269368 -389.17258 -389.17258 62.794081 -13.613173 7.2987333 194.69668 -389.17258 0 269400 -389.17296 -389.17296 -9.5716433 -4.5576381 -17.028222 -7.1290695 -389.17296 0 269500 -389.17299 -389.17299 0.21388636 1.5844853 -0.21828926 -0.72453696 -389.17299 0 269600 -389.17299 -389.17299 0.0076754623 -0.056311819 0.068264324 0.011073882 -389.17299 0 269700 -389.17299 -389.17299 -0.0020969889 -0.0022225838 -0.0021454247 -0.0019229582 -389.17299 0 269750 -389.17299 -389.17299 0.00012083422 0.00027592626 4.6587108e-05 3.9989284e-05 -389.17299 0 Loop time of 0.342126 on 1 procs for 382 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 = -389.172581638 -389.172987523 -389.172987523 Force two-norm initial, final = 0.241539 5.51164e-07 Force max component initial, final = 0.231358 3.2792e-07 Final line search alpha, max atom move = 1 3.2792e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 80.84 Neigh | 0.017699 | 0.017699 | 0.017699 | 0.0 | 5.17 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 3.31 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.12 Other | | 0.036 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 269750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269750 -389.15272 -389.15272 124.05601 153.45179 16.719618 201.99662 -389.15272 0 269800 -389.15309 -389.15309 -12.44155 -21.087084 -3.6703001 -12.567267 -389.15309 0 269900 -389.1531 -389.1531 -0.53455081 -1.4724009 0.49962607 -0.63087763 -389.1531 0 270000 -389.1531 -389.1531 0.34117135 -0.13997383 0.7109444 0.45254348 -389.1531 0 270100 -389.1531 -389.1531 0.5221649 0.84379395 0.6031778 0.11952294 -389.1531 0 270200 -389.1531 -389.1531 0.0066079651 -0.001370737 0.016907602 0.0042870298 -389.1531 0 270300 -389.1531 -389.1531 0.010260969 -0.01935524 0.040519449 0.0096186974 -389.1531 0 270352 -389.1531 -389.1531 0.0054073959 0.0067408566 0.0039525708 0.0055287602 -389.1531 0 Loop time of 0.478887 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152722835 -389.153099116 -389.153099116 Force two-norm initial, final = 0.307474 2.18672e-05 Force max component initial, final = 0.240056 8.01102e-06 Final line search alpha, max atom move = 1 8.01102e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40386 | 0.40386 | 0.40386 | 0.0 | 84.33 Neigh | 0.0068853 | 0.0068853 | 0.0068853 | 0.0 | 1.44 Comm | 0.015187 | 0.015187 | 0.015187 | 0.0 | 3.17 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.05221 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 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 : 270352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270352 -389.14365 -389.14365 58.633439 35.975474 2.8998194 137.02502 -389.14365 0 270400 -389.14375 -389.14375 -1.0304505 -0.062182252 -1.3097022 -1.7194671 -389.14375 0 270500 -389.14376 -389.14376 0.096599461 0.46698614 -0.36627743 0.18908968 -389.14376 0 270600 -389.14376 -389.14376 0.076966704 -0.059514495 0.2967904 -0.0063757906 -389.14376 0 270700 -389.14376 -389.14376 -0.0049639232 0.0052689883 -0.0030289395 -0.017131818 -389.14376 0 270800 -389.14376 -389.14376 3.993122e-05 -2.4178693e-05 -1.864343e-05 0.00016261578 -389.14376 0 270900 -389.14376 -389.14376 4.2018533e-07 7.1391132e-06 -2.743399e-06 -3.1351582e-06 -389.14376 0 270987 -389.14376 -389.14376 -7.0644999e-07 -8.1801514e-06 3.1027447e-06 2.9580567e-06 -389.14376 0 Loop time of 1.00257 on 1 procs for 635 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143647713 -389.14375964 -389.14375964 Force two-norm initial, final = 0.169844 1.10139e-08 Force max component initial, final = 0.162871 9.72379e-09 Final line search alpha, max atom move = 1 9.72379e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85094 | 0.85094 | 0.85094 | 0.0 | 84.88 Neigh | 0.032626 | 0.032626 | 0.032626 | 0.0 | 3.25 Comm | 0.035975 | 0.035975 | 0.035975 | 0.0 | 3.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.07 Other | | 0.08224 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 270987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270987 -389.14256 -389.14256 -32.133667 -136.7318 -22.396713 62.727513 -389.14256 0 271000 -389.14262 -389.14262 -2.6434387 -1.7710123 -5.7476168 -0.41168705 -389.14262 0 271100 -389.14263 -389.14263 -0.61681739 -0.82470199 -1.2434094 0.21765922 -389.14263 0 271200 -389.14263 -389.14263 -0.47928906 -0.73901047 -0.84655407 0.14769736 -389.14263 0 271300 -389.14263 -389.14263 -0.43369609 0.22754466 -0.71979142 -0.80884151 -389.14263 0 271400 -389.14263 -389.14263 -0.0018120676 -0.00095032081 -0.00087426301 -0.0036116191 -389.14263 0 271500 -389.14263 -389.14263 -0.00031775041 -0.0009924583 0.0010852578 -0.0010460507 -389.14263 0 271600 -389.14263 -389.14263 -0.00010625309 -0.00055844041 -0.00025793285 0.00049761401 -389.14263 0 271700 -389.14263 -389.14263 -5.3814863e-06 -5.5355752e-06 -5.4905032e-06 -5.1183806e-06 -389.14263 0 271800 -389.14263 -389.14263 -1.2816818e-08 -9.4893821e-08 9.2963559e-08 -3.6520192e-08 -389.14263 0 271870 -389.14263 -389.14263 -3.9141801e-08 -6.8474827e-08 -4.1610277e-08 -7.3402993e-09 -389.14263 0 Loop time of 0.765782 on 1 procs for 883 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 = -389.142562898 -389.142628907 -389.142628907 Force two-norm initial, final = 0.182584 9.57555e-11 Force max component initial, final = 0.162537 8.14095e-11 Final line search alpha, max atom move = 1 8.14095e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63337 | 0.63337 | 0.63337 | 0.0 | 82.71 Neigh | 0.0069742 | 0.0069742 | 0.0069742 | 0.0 | 0.91 Comm | 0.036241 | 0.036241 | 0.036241 | 0.0 | 4.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.11 Other | | 0.08816 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 271870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271870 -389.15314 -389.15314 -1.4752435 -54.594898 -9.3682314 59.537399 -389.15314 0 271900 -389.15325 -389.15325 -9.576633 -5.1238277 -25.987935 2.3818633 -389.15325 0 272000 -389.15325 -389.15325 -0.25654803 -0.34198915 -0.45519242 0.027537489 -389.15325 0 272100 -389.15325 -389.15325 -0.058159775 -0.57846774 -0.061972575 0.46596099 -389.15325 0 272200 -389.15325 -389.15325 0.042836773 -0.21545269 -0.023937482 0.36790049 -389.15325 0 272300 -389.15325 -389.15325 0.011354588 0.011544689 0.01260729 0.0099117843 -389.15325 0 272400 -389.15325 -389.15325 0.00019353261 5.9335642e-05 0.0010107196 -0.00048945737 -389.15325 0 272500 -389.15325 -389.15325 3.4002195e-06 -4.1822094e-05 0.00011949969 -6.7476938e-05 -389.15325 0 272600 -389.15325 -389.15325 2.020822e-08 -3.1250225e-06 4.4624036e-06 -1.2767565e-06 -389.15325 0 272700 -389.15325 -389.15325 7.9463262e-09 8.4815296e-09 4.0560551e-10 1.4951843e-08 -389.15325 0 272800 -389.15325 -389.15325 -1.3999312e-08 -1.6811646e-08 -2.1325239e-08 -3.8610511e-09 -389.15325 0 272815 -389.15325 -389.15325 1.1236634e-09 1.946269e-09 1.0255368e-09 3.9918437e-10 -389.15325 0 Loop time of 0.797029 on 1 procs for 945 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153141939 -389.153250319 -389.153250319 Force two-norm initial, final = 0.105152 3.89658e-12 Force max component initial, final = 0.0707716 2.31374e-12 Final line search alpha, max atom move = 1 2.31374e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68696 | 0.68696 | 0.68696 | 0.0 | 86.19 Neigh | 0.0049334 | 0.0049334 | 0.0049334 | 0.0 | 0.62 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 2.94 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.13 Other | | 0.0805 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272815 -389.17384 -389.17384 21.12901 18.536226 -11.718885 56.56969 -389.17384 0 272900 -389.17401 -389.17401 -0.58077429 -0.73142195 0.056031136 -1.066932 -389.17401 0 273000 -389.17401 -389.17401 -0.70048859 -0.84025215 -0.97831088 -0.28290275 -389.17401 0 273100 -389.17401 -389.17401 -0.56735411 -0.27743248 -0.57444905 -0.8501808 -389.17401 0 273200 -389.17401 -389.17401 -0.50180679 -0.41327954 -0.60559255 -0.48654829 -389.17401 0 273300 -389.17401 -389.17401 -0.030170926 -0.02583267 -0.035793305 -0.028886804 -389.17401 0 273400 -389.17401 -389.17401 -0.00044775062 -0.00043226026 -0.00047648986 -0.00043450172 -389.17401 0 273500 -389.17401 -389.17401 -0.00018932573 -0.00024156517 -0.00015278904 -0.00017362299 -389.17401 0 273598 -389.17401 -389.17401 8.7246673e-08 -1.8938213e-08 -2.6849958e-07 5.4917782e-07 -389.17401 0 Loop time of 0.654939 on 1 procs for 783 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 = -389.173843719 -389.174011592 -389.174011592 Force two-norm initial, final = 0.0898621 1.93783e-09 Force max component initial, final = 0.0672442 6.52771e-10 Final line search alpha, max atom move = 1 6.52771e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55388 | 0.55388 | 0.55388 | 0.0 | 84.57 Neigh | 0.0066538 | 0.0066538 | 0.0066538 | 0.0 | 1.02 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 2.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.11 Other | | 0.07577 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 273598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273598 -389.2071 -389.2071 9.8631822 7.8845196 -25.705973 47.411 -389.2071 0 273600 -389.20712 -389.20712 36.273155 40.766158 99.252712 -31.199405 -389.20712 0 273700 -389.20737 -389.20737 0.24967378 0.13617168 0.17151684 0.44133281 -389.20737 0 273800 -389.20737 -389.20737 0.018991815 0.020779911 0.016176259 0.020019277 -389.20737 0 273900 -389.20737 -389.20737 0.0078581047 0.0088235646 0.0085159027 0.006234847 -389.20737 0 273911 -389.20737 -389.20737 -0.0093216425 -0.0097314727 -0.0079068184 -0.010326636 -389.20737 0 Loop time of 0.313407 on 1 procs for 313 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207099375 -389.207369481 -389.207369481 Force two-norm initial, final = 0.0940033 1.93865e-05 Force max component initial, final = 0.0563588 1.22747e-05 Final line search alpha, max atom move = 1 1.22747e-05 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26867 | 0.26867 | 0.26867 | 0.0 | 85.72 Neigh | 0.0039513 | 0.0039513 | 0.0039513 | 0.0 | 1.26 Comm | 0.0077312 | 0.0077312 | 0.0077312 | 0.0 | 2.47 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.10 Other | | 0.03265 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 273911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273911 -389.2505 -389.2505 -29.149373 45.416815 -39.525611 -93.339323 -389.2505 0 274000 -389.25098 -389.25098 -0.0075534152 -0.04802553 0.059143388 -0.033778104 -389.25098 0 274100 -389.25098 -389.25098 -0.024758838 -0.084102631 -0.014209359 0.024035477 -389.25098 0 274200 -389.25098 -389.25098 -0.047078177 -0.069210397 -0.031780434 -0.0402437 -389.25098 0 274300 -389.25098 -389.25098 -0.00024904339 -0.00042309345 -0.0006622607 0.00033822397 -389.25098 0 274400 -389.25098 -389.25098 -0.00047201093 -0.00048277956 -0.00049791083 -0.00043534241 -389.25098 0 274500 -389.25098 -389.25098 1.925619e-06 9.5031093e-06 7.3356198e-06 -1.1061872e-05 -389.25098 0 274600 -389.25098 -389.25098 -1.5787333e-08 -1.0450124e-07 1.0710565e-07 -4.9966414e-08 -389.25098 0 274700 -389.25098 -389.25098 1.2232897e-08 -3.3153192e-08 -1.2585562e-11 6.9864467e-08 -389.25098 0 274771 -389.25098 -389.25098 -1.1555785e-09 5.3755555e-09 -1.4090459e-09 -7.4332453e-09 -389.25098 0 Loop time of 0.649434 on 1 procs for 860 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 = -389.250500538 -389.250983681 -389.250983681 Force two-norm initial, final = 0.156886 1.11997e-11 Force max component initial, final = 0.110956 8.8364e-12 Final line search alpha, max atom move = 1 8.8364e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54909 | 0.54909 | 0.54909 | 0.0 | 84.55 Neigh | 0.014428 | 0.014428 | 0.014428 | 0.0 | 2.22 Comm | 0.020115 | 0.020115 | 0.020115 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.13 Other | | 0.0648 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 274771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274771 -389.29739 -389.29739 -69.928058 32.289769 -55.032833 -187.04111 -389.29739 0 274800 -389.29819 -389.29819 -18.603503 -6.0393322 -32.333102 -17.438076 -389.29819 0 274900 -389.29822 -389.29822 0.78094355 1.2799381 0.17672728 0.88616532 -389.29822 0 275000 -389.29822 -389.29822 0.41533542 0.026660741 0.7546735 0.464672 -389.29822 0 275100 -389.29822 -389.29822 0.09674373 -0.044471378 -0.073857505 0.40856007 -389.29822 0 275200 -389.29822 -389.29822 0.020409161 0.017432092 0.022874235 0.020921157 -389.29822 0 275300 -389.29822 -389.29822 0.0025732391 0.0022911113 0.0012674444 0.0041611616 -389.29822 0 275400 -389.29822 -389.29822 0.00017025319 9.8220884e-05 -0.00015743586 0.00056997455 -389.29822 0 275500 -389.29822 -389.29822 -2.0200209e-05 -7.8391708e-05 0.00010150972 -8.3718636e-05 -389.29822 0 275583 -389.29822 -389.29822 -1.7155021e-07 9.8725731e-08 2.6732114e-07 -8.806975e-07 -389.29822 0 Loop time of 0.631984 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 = -389.297393048 -389.298218221 -389.298218221 Force two-norm initial, final = 0.255708 1.35532e-09 Force max component initial, final = 0.222333 1.04694e-09 Final line search alpha, max atom move = 1 1.04694e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53737 | 0.53737 | 0.53737 | 0.0 | 85.03 Neigh | 0.0063212 | 0.0063212 | 0.0063212 | 0.0 | 1.00 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 3.11 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.13 Other | | 0.0677 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275583 -389.34384 -389.34384 -187.43196 -71.314061 -72.314649 -418.66717 -389.34384 0 275600 -389.34554 -389.34554 17.433714 -2.7455071 -17.002039 72.048687 -389.34554 0 275700 -389.34607 -389.34607 -1.9490678 5.0818613 -18.452616 7.5235515 -389.34607 0 275800 -389.34608 -389.34608 2.259241 0.12533863 2.9818213 3.6705631 -389.34608 0 275900 -389.34608 -389.34608 1.2211549 2.9564097 0.45944338 0.24761174 -389.34608 0 276000 -389.34608 -389.34608 0.50532578 0.35232054 0.55888135 0.60477545 -389.34608 0 276100 -389.34608 -389.34608 0.17250499 0.19371059 0.18921837 0.134586 -389.34608 0 276200 -389.34608 -389.34608 0.12816939 0.02388396 0.18300185 0.17762235 -389.34608 0 276300 -389.34608 -389.34608 0.0070407109 -0.024953459 0.091875928 -0.045800336 -389.34608 0 276400 -389.34608 -389.34608 -2.9045442e-05 -2.7665407e-05 -4.8706013e-05 -1.0764905e-05 -389.34608 0 276500 -389.34608 -389.34608 -4.2671459e-08 4.3464067e-07 -1.0572533e-06 4.9459824e-07 -389.34608 0 276600 -389.34608 -389.34608 -1.9746424e-08 -2.4676246e-07 -4.1698272e-08 2.2922146e-07 -389.34608 0 276664 -389.34608 -389.34608 7.0633162e-09 1.8333125e-08 1.8230644e-08 -1.537382e-08 -389.34608 0 Loop time of 1.01951 on 1 procs for 1081 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 = -389.343835655 -389.346083433 -389.346083433 Force two-norm initial, final = 0.527761 3.63973e-11 Force max component initial, final = 0.497611 2.17817e-11 Final line search alpha, max atom move = 1 2.17817e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83327 | 0.83327 | 0.83327 | 0.0 | 81.73 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 3.73 Comm | 0.027155 | 0.027155 | 0.027155 | 0.0 | 2.66 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.11 Other | | 0.1197 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 276664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276664 -389.38939 -389.38939 -165.58445 -63.098593 -72.990548 -360.66421 -389.38939 0 276700 -389.39104 -389.39104 -82.004889 -32.083248 -117.71316 -96.218261 -389.39104 0 276800 -389.39114 -389.39114 5.2956819 6.0786703 5.2078817 4.6004938 -389.39114 0 276900 -389.39114 -389.39114 0.092822785 0.92491559 -1.5839149 0.9374677 -389.39114 0 277000 -389.39114 -389.39114 0.0044552969 -0.10168683 0.093627049 0.021425673 -389.39114 0 277100 -389.39114 -389.39114 -0.00018584221 -0.0043786915 -5.2336114e-05 0.003873501 -389.39114 0 277200 -389.39114 -389.39114 2.479264e-06 7.8696173e-06 2.6966073e-06 -3.1284327e-06 -389.39114 0 277300 -389.39114 -389.39114 -5.3647962e-07 -5.9111155e-07 -5.4054978e-07 -4.7777753e-07 -389.39114 0 277400 -389.39114 -389.39114 -4.0053431e-09 7.005768e-09 -5.2827499e-08 3.3805702e-08 -389.39114 0 277456 -389.39114 -389.39114 1.6675218e-08 9.8237413e-09 8.6946827e-10 3.9332445e-08 -389.39114 0 Loop time of 0.790959 on 1 procs for 792 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 = -389.389387969 -389.39113914 -389.39113914 Force two-norm initial, final = 0.459268 4.85765e-11 Force max component initial, final = 0.428527 4.67391e-11 Final line search alpha, max atom move = 1 4.67391e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63546 | 0.63546 | 0.63546 | 0.0 | 80.34 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 3.63 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 2.59 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.1053 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 277456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277456 -389.4233 -389.4233 -100.75363 -47.86193 -57.251347 -197.1476 -389.4233 0 277500 -389.424 -389.424 8.1172425 15.525635 -6.5454282 15.371521 -389.424 0 277600 -389.42404 -389.42404 -1.5308813 1.0829535 -1.9908013 -3.684796 -389.42404 0 277700 -389.42404 -389.42404 -0.12508662 -0.069294451 -0.14117898 -0.16478642 -389.42404 0 277800 -389.42404 -389.42404 0.001514467 -0.049380753 0.028212753 0.025711401 -389.42404 0 277879 -389.42404 -389.42404 -3.4687467e-05 -0.00011212721 -0.00019281749 0.00020088231 -389.42404 0 Loop time of 0.496978 on 1 procs for 423 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 = -389.423297729 -389.424040064 -389.424040064 Force two-norm initial, final = 0.264446 4.14971e-07 Force max component initial, final = 0.234179 2.38627e-07 Final line search alpha, max atom move = 1 2.38627e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4152 | 0.4152 | 0.4152 | 0.0 | 83.54 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 4.05 Comm | 0.011227 | 0.011227 | 0.011227 | 0.0 | 2.26 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.09 Other | | 0.04992 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 46 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 : 277879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277879 -389.43678 -389.43678 -44.439998 -48.482283 -25.862482 -58.97523 -389.43678 0 277900 -389.4369 -389.4369 -4.9374825 -5.3879793 -6.5335607 -2.8909077 -389.4369 0 278000 -389.43692 -389.43692 0.17902536 0.19116811 0.14987989 0.19602809 -389.43692 0 278100 -389.43692 -389.43692 0.13785953 0.10611963 0.20250082 0.10495814 -389.43692 0 278200 -389.43692 -389.43692 0.037653377 0.20925138 -0.051170573 -0.045120671 -389.43692 0 278300 -389.43692 -389.43692 -0.0099302009 -0.026271446 -0.002362195 -0.0011569622 -389.43692 0 278400 -389.43692 -389.43692 -0.0011767795 -0.0011759006 -0.0012100236 -0.0011444142 -389.43692 0 278500 -389.43692 -389.43692 -3.2558289e-07 9.8241028e-07 -2.8911323e-06 9.3197334e-07 -389.43692 0 278600 -389.43692 -389.43692 1.8254906e-08 1.3521144e-08 7.6912071e-10 4.0474454e-08 -389.43692 0 278677 -389.43692 -389.43692 -2.0108209e-09 -3.0940707e-09 3.1573986e-10 -3.2541318e-09 -389.43692 0 Loop time of 0.568693 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 = -389.436777178 -389.436919692 -389.436919692 Force two-norm initial, final = 0.102439 7.7427e-12 Force max component initial, final = 0.0700415 3.86474e-12 Final line search alpha, max atom move = 1 3.86474e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48127 | 0.48127 | 0.48127 | 0.0 | 84.63 Neigh | 0.01182 | 0.01182 | 0.01182 | 0.0 | 2.08 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 3.08 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.15 Other | | 0.0571 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 35 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 : 278677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278677 -389.42713 -389.42713 -50.510751 -77.50429 -8.1859747 -65.841989 -389.42713 0 278700 -389.42715 -389.42715 1.6210155 3.9663911 1.4512846 -0.55462929 -389.42715 0 278800 -389.42716 -389.42716 1.4419813 -0.31990065 0.99455625 3.6512883 -389.42716 0 278900 -389.42716 -389.42716 0.85358438 2.1802014 0.74153682 -0.36098507 -389.42716 0 279000 -389.42716 -389.42716 0.46343335 -0.13354006 1.2472057 0.27663438 -389.42716 0 279100 -389.42716 -389.42716 0.49393104 0.72845268 0.38815122 0.36518921 -389.42716 0 279200 -389.42716 -389.42716 0.0071145544 -0.033050015 0.023086591 0.031307087 -389.42716 0 279265 -389.42716 -389.42716 0.065778681 0.094785981 0.050374627 0.052175435 -389.42716 0 Loop time of 0.477187 on 1 procs for 588 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 = -389.427131356 -389.42715998 -389.42715998 Force two-norm initial, final = 0.121908 0.000143707 Force max component initial, final = 0.0920385 0.00011256 Final line search alpha, max atom move = 1 0.00011256 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41401 | 0.41401 | 0.41401 | 0.0 | 86.76 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.76 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 2.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04549 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279265 -389.38781 -389.38781 32.845326 -7.5583497 35.663825 70.430503 -389.38781 0 279300 -389.38851 -389.38851 1.8542565 0.2577697 2.8958258 2.4091741 -389.38851 0 279400 -389.38851 -389.38851 -0.0056032997 -0.039089288 0.24998242 -0.22770303 -389.38851 0 279500 -389.38851 -389.38851 -0.001130805 -0.0066882062 0.010040178 -0.0067443865 -389.38851 0 279600 -389.38851 -389.38851 0.003007758 0.003190419 0.0030451574 0.0027876977 -389.38851 0 279700 -389.38851 -389.38851 4.2559915e-06 -1.7479372e-05 -7.6706422e-05 0.00010695377 -389.38851 0 279800 -389.38851 -389.38851 2.7588935e-08 6.3110286e-09 6.3883585e-09 7.0067417e-08 -389.38851 0 279889 -389.38851 -389.38851 -7.4382888e-09 -6.5678785e-09 -6.974252e-09 -8.7727359e-09 -389.38851 0 Loop time of 0.612649 on 1 procs for 624 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38780863 -389.388512273 -389.388512273 Force two-norm initial, final = 0.14485 1.61426e-11 Force max component initial, final = 0.0836326 1.04173e-11 Final line search alpha, max atom move = 1 1.04173e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51544 | 0.51544 | 0.51544 | 0.0 | 84.13 Neigh | 0.0047281 | 0.0047281 | 0.0047281 | 0.0 | 0.77 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 2.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.07796 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 279889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279889 -389.31903 -389.31903 216.77601 153.72852 99.821129 396.77838 -389.31903 0 279900 -389.32181 -389.32181 -20.898607 -11.527071 12.143768 -63.312519 -389.32181 0 280000 -389.32214 -389.32214 -2.5031011 -4.0643607 -3.5946507 0.14970805 -389.32214 0 280100 -389.32214 -389.32214 0.6075906 1.030726 0.74375287 0.048292971 -389.32214 0 280200 -389.32214 -389.32214 0.22850527 0.13065496 0.36486435 0.18999651 -389.32214 0 280300 -389.32214 -389.32214 0.029868034 0.04491613 0.044560973 0.00012699837 -389.32214 0 280400 -389.32214 -389.32214 0.11629334 0.17665345 0.20892871 -0.036702144 -389.32214 0 280500 -389.32214 -389.32214 0.078827369 0.05264538 0.071012909 0.11282382 -389.32214 0 280600 -389.32214 -389.32214 -0.0037570018 -0.0029394439 -0.0010943023 -0.0072372593 -389.32214 0 280700 -389.32214 -389.32214 -0.00014385514 -0.0011550645 0.00082954857 -0.00010604945 -389.32214 0 280745 -389.32214 -389.32214 3.4953407e-05 -1.2475154e-05 9.3257148e-05 2.4078228e-05 -389.32214 0 Loop time of 0.686641 on 1 procs for 856 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319025139 -389.322144519 -389.322144519 Force two-norm initial, final = 0.562343 1.58732e-07 Force max component initial, final = 0.471175 1.10764e-07 Final line search alpha, max atom move = 1 1.10764e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56692 | 0.56692 | 0.56692 | 0.0 | 82.56 Neigh | 0.029494 | 0.029494 | 0.029494 | 0.0 | 4.30 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.16 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.13 Other | | 0.06745 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 280745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280745 -389.22816 -389.22816 251.77901 119.81955 52.985812 582.53167 -389.22816 0 280800 -389.23317 -389.23317 7.380415 15.67577 11.060072 -4.5945969 -389.23317 0 280900 -389.23326 -389.23326 2.4589829 2.0721196 4.6276048 0.67722441 -389.23326 0 281000 -389.23326 -389.23326 0.8090855 1.305553 1.3444996 -0.2227961 -389.23326 0 281100 -389.23326 -389.23326 -0.035599797 -0.027573907 -0.096122822 0.016897338 -389.23326 0 281200 -389.23326 -389.23326 -0.025781644 -0.045680235 -0.022328906 -0.009335791 -389.23326 0 281300 -389.23326 -389.23326 -0.0013512738 0.0082429051 -0.021716209 0.0094194829 -389.23326 0 281361 -389.23326 -389.23326 -0.00034626815 -0.00036980823 -0.00024383277 -0.00042516346 -389.23326 0 Loop time of 0.497069 on 1 procs for 616 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 = -389.228164102 -389.233262862 -389.233262862 Force two-norm initial, final = 0.759895 1.09707e-06 Force max component initial, final = 0.691952 5.04971e-07 Final line search alpha, max atom move = 1 5.04971e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38856 | 0.38856 | 0.38856 | 0.0 | 78.17 Neigh | 0.034744 | 0.034744 | 0.034744 | 0.0 | 6.99 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 3.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.11 Other | | 0.05808 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281361 -389.11988 -389.11988 331.86073 149.06757 93.73732 752.77729 -389.11988 0 281400 -389.12707 -389.12707 1.0907014 100.91602 -70.631201 -27.012716 -389.12707 0 281500 -389.12741 -389.12741 -32.866072 -33.742621 -45.61024 -19.245354 -389.12741 0 281600 -389.12743 -389.12743 1.180245 1.244526 2.4121572 -0.1159483 -389.12743 0 281700 -389.12743 -389.12743 0.15298287 0.17921582 0.39854405 -0.11881126 -389.12743 0 281800 -389.12743 -389.12743 -0.0004321317 0.0053093111 -0.0063732349 -0.00023247126 -389.12743 0 281900 -389.12743 -389.12743 -0.0017364926 -0.0027302749 0.00021053402 -0.0026897371 -389.12743 0 282000 -389.12743 -389.12743 -2.6256685e-05 -3.3675916e-05 8.3515333e-05 -0.00012860947 -389.12743 0 282100 -389.12743 -389.12743 -2.0705674e-09 -5.2613304e-08 -2.9528338e-08 7.5929939e-08 -389.12743 0 282200 -389.12743 -389.12743 6.5853411e-09 -1.454047e-08 1.8337748e-08 1.5958745e-08 -389.12743 0 282256 -389.12743 -389.12743 3.2500855e-09 8.168829e-09 8.1930962e-09 -6.6116687e-09 -389.12743 0 Loop time of 0.891639 on 1 procs for 895 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 = -389.119876848 -389.127431272 -389.127431272 Force two-norm initial, final = 0.973006 1.59313e-11 Force max component initial, final = 0.894466 9.73888e-12 Final line search alpha, max atom move = 1 9.73888e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72603 | 0.72603 | 0.72603 | 0.0 | 81.43 Neigh | 0.059597 | 0.059597 | 0.059597 | 0.0 | 6.68 Comm | 0.035846 | 0.035846 | 0.035846 | 0.0 | 4.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.10 Other | | 0.06911 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 154 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 : 282256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282256 -389.00493 -389.00493 403.05637 192.23258 156.99342 859.9431 -389.00493 0 282300 -389.01445 -389.01445 -19.853345 33.616818 -50.347565 -42.82929 -389.01445 0 282400 -389.01473 -389.01473 2.791537 2.7701827 4.6147527 0.98967569 -389.01473 0 282500 -389.01474 -389.01474 0.55178098 0.046379309 0.40429352 1.2046701 -389.01474 0 282600 -389.01474 -389.01474 0.74465649 -0.06998753 1.4833578 0.82059917 -389.01474 0 282700 -389.01474 -389.01474 0.0017077848 0.02785426 0.04251511 -0.065246015 -389.01474 0 282800 -389.01474 -389.01474 -0.0070557781 0.031486024 -0.054837675 0.0021843161 -389.01474 0 282900 -389.01474 -389.01474 -0.042908549 0.022184108 -0.070204839 -0.080704915 -389.01474 0 283000 -389.01474 -389.01474 0.0014718273 0.0062177534 -0.015951602 0.014149331 -389.01474 0 283100 -389.01474 -389.01474 -2.233616e-05 -2.8941267e-05 6.8326841e-06 -4.4899896e-05 -389.01474 0 283200 -389.01474 -389.01474 -1.0494803e-05 -6.8832458e-06 -1.5960516e-05 -8.6406478e-06 -389.01474 0 283300 -389.01474 -389.01474 1.0953983e-07 1.0305002e-07 1.704509e-07 5.5118577e-08 -389.01474 0 283400 -389.01474 -389.01474 8.3959559e-10 1.3720272e-09 -1.7150443e-09 2.8618038e-09 -389.01474 0 283500 -389.01474 -389.01474 1.9406269e-09 1.7375127e-09 3.1742796e-09 9.1008848e-10 -389.01474 0 283519 -389.01474 -389.01474 -6.1151546e-10 -1.812845e-10 -1.1394042e-09 -5.1385765e-10 -389.01474 0 Loop time of 1.93787 on 1 procs for 1263 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 = -389.004931212 -389.014739497 -389.014739497 Force two-norm initial, final = 1.11755 1.99845e-12 Force max component initial, final = 1.02229 1.35524e-12 Final line search alpha, max atom move = 1 1.35524e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6328 | 1.6328 | 1.6328 | 0.0 | 84.26 Neigh | 0.10449 | 0.10449 | 0.10449 | 0.0 | 5.39 Comm | 0.046434 | 0.046434 | 0.046434 | 0.0 | 2.40 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.07 Other | | 0.1526 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 283519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283519 -388.89669 -388.89669 444.49005 284.09028 140.7934 908.58646 -388.89669 0 283600 -388.90828 -388.90828 14.175873 24.769026 4.3416572 13.416936 -388.90828 0 283700 -388.90859 -388.90859 -8.6457446 -6.748343 -7.5011481 -11.687743 -388.90859 0 283800 -388.9086 -388.9086 -0.034853192 -0.10001739 0.11098875 -0.11553093 -388.9086 0 283900 -388.90861 -388.90861 0.0040620022 0.0024096896 0.0082783145 0.0014980025 -388.90861 0 283967 -388.90861 -388.90861 -0.0010352304 0.00078958935 -0.0011334589 -0.0027618218 -388.90861 0 Loop time of 0.41618 on 1 procs for 448 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 = -388.896689568 -388.908605464 -388.908605464 Force two-norm initial, final = 1.19331 1.30883e-05 Force max component initial, final = 1.08086 3.28517e-06 Final line search alpha, max atom move = 1 3.28517e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30589 | 0.30589 | 0.30589 | 0.0 | 73.50 Neigh | 0.065544 | 0.065544 | 0.065544 | 0.0 | 15.75 Comm | 0.013083 | 0.013083 | 0.013083 | 0.0 | 3.14 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.03118 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283967 -388.80859 -388.80859 434.84934 369.88089 151.72352 782.94361 -388.80859 0 284000 -388.81727 -388.81727 29.675619 41.629371 45.024101 2.3733846 -388.81727 0 284100 -388.81805 -388.81805 -10.420505 -13.34019 3.5861512 -21.507476 -388.81805 0 284200 -388.81806 -388.81806 -0.14272535 -0.60054299 -0.048099541 0.22046647 -388.81806 0 284300 -388.81806 -388.81806 -0.18223191 -0.1680396 -0.27655516 -0.10210096 -388.81806 0 284400 -388.81806 -388.81806 -0.15797686 -0.25778723 -0.14726162 -0.068881727 -388.81806 0 284500 -388.81806 -388.81806 0.021505058 0.037438994 0.014138654 0.012937525 -388.81806 0 284600 -388.81806 -388.81806 0.00047512727 0.00046664564 0.00053938479 0.00041935136 -388.81806 0 284602 -388.81806 -388.81806 2.2143057e-06 1.4862628e-06 -1.1888331e-05 1.7044985e-05 -388.81806 0 Loop time of 0.479268 on 1 procs for 635 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 = -388.808594209 -388.818064442 -388.818064442 Force two-norm initial, final = 1.08956 6.5303e-08 Force max component initial, final = 0.932253 2.02966e-08 Final line search alpha, max atom move = 1 2.02966e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38734 | 0.38734 | 0.38734 | 0.0 | 80.82 Neigh | 0.029175 | 0.029175 | 0.029175 | 0.0 | 6.09 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 3.26 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.14 Other | | 0.04632 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 284602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284602 -388.73403 -388.73403 321.48253 239.07329 84.936522 640.43778 -388.73403 0 284700 -388.74187 -388.74187 4.5627884 -59.582198 78.538444 -5.2678815 -388.74187 0 284800 -388.74202 -388.74202 -0.094838766 -0.16790027 0.84096223 -0.95757826 -388.74202 0 284900 -388.74202 -388.74202 1.6918871 1.6292137 1.0993365 2.3471109 -388.74202 0 285000 -388.74202 -388.74202 -0.00013576593 0.00072669577 0.00092345389 -0.0020574474 -388.74202 0 285100 -388.74202 -388.74202 1.5951296e-05 -1.8163884e-05 0.00014935735 -8.3339578e-05 -388.74202 0 285200 -388.74202 -388.74202 -4.0318276e-05 -4.4781202e-05 -3.2010165e-05 -4.416346e-05 -388.74202 0 285300 -388.74202 -388.74202 -9.1920927e-09 -4.8027737e-09 -4.1749889e-08 1.8976384e-08 -388.74202 0 285364 -388.74202 -388.74202 -5.3509722e-08 -1.7624134e-08 -7.8497662e-08 -6.440737e-08 -388.74202 0 Loop time of 0.55434 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 = -388.734030534 -388.742020051 -388.742020051 Force two-norm initial, final = 0.857579 1.25578e-10 Force max component initial, final = 0.763183 9.36248e-11 Final line search alpha, max atom move = 1 9.36248e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45299 | 0.45299 | 0.45299 | 0.0 | 81.72 Neigh | 0.027668 | 0.027668 | 0.027668 | 0.0 | 4.99 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.40 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.12 Other | | 0.05401 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285364 -388.67634 -388.67634 235.32119 201.58483 12.811064 491.56768 -388.67634 0 285400 -388.68236 -388.68236 -24.762764 -25.568642 -25.773315 -22.946335 -388.68236 0 285500 -388.6833 -388.6833 19.956613 21.815063 20.165551 17.889224 -388.6833 0 285600 -388.68332 -388.68332 -0.43014281 0.11111325 -1.06188 -0.33966164 -388.68332 0 285700 -388.68333 -388.68333 0.28036438 0.91226032 0.61802275 -0.68918993 -388.68333 0 285800 -388.68333 -388.68333 -0.083752935 -0.081035247 -0.0952762 -0.074947358 -388.68333 0 285900 -388.68333 -388.68333 -0.0020726747 -0.0022592616 -0.0017905579 -0.0021682047 -388.68333 0 286000 -388.68333 -388.68333 -0.0066828487 -0.0007159345 -0.012497283 -0.0068353288 -388.68333 0 286100 -388.68333 -388.68333 -1.7503548e-07 -9.1772312e-06 9.0438502e-06 -3.9172537e-07 -388.68333 0 286123 -388.68333 -388.68333 -1.1254433e-06 -4.2676833e-05 4.06031e-05 -1.3025974e-06 -388.68333 0 Loop time of 0.632273 on 1 procs for 759 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 = -388.676341086 -388.683326554 -388.683326554 Force two-norm initial, final = 0.664232 7.29078e-08 Force max component initial, final = 0.586242 5.09398e-08 Final line search alpha, max atom move = 1 5.09398e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54346 | 0.54346 | 0.54346 | 0.0 | 85.95 Neigh | 0.017325 | 0.017325 | 0.017325 | 0.0 | 2.74 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 2.64 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.11 Other | | 0.05398 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 286123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286123 -388.63798 -388.63798 155.04781 196.2992 -36.025021 304.86926 -388.63798 0 286200 -388.64235 -388.64235 6.6974497 5.8771652 7.5168734 6.6983106 -388.64235 0 286300 -388.64254 -388.64254 -1.128425 -1.4450194 -1.1311052 -0.80915049 -388.64254 0 286400 -388.64255 -388.64255 0.60958301 1.2533445 -0.28676401 0.86216855 -388.64255 0 286500 -388.64255 -388.64255 -1.6666669 -1.9567403 -0.18464551 -2.858615 -388.64255 0 286600 -388.64255 -388.64255 -0.13205684 -0.22055209 -0.1181516 -0.057466835 -388.64255 0 286700 -388.64255 -388.64255 -0.020118056 -0.038784861 0.025725453 -0.047294759 -388.64255 0 286800 -388.64255 -388.64255 -0.0050149834 -0.0086096606 0.0011076422 -0.0075429317 -388.64255 0 286900 -388.64255 -388.64255 -1.0109808e-05 1.2293977e-05 -7.1298058e-05 2.8674657e-05 -388.64255 0 287000 -388.64255 -388.64255 -2.4849428e-07 3.8564347e-07 -3.7870134e-08 -1.0932562e-06 -388.64255 0 287078 -388.64255 -388.64255 1.6334559e-06 1.3613686e-06 1.2188033e-06 2.3201957e-06 -388.64255 0 Loop time of 0.778736 on 1 procs for 955 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 = -388.637978592 -388.642546675 -388.642546675 Force two-norm initial, final = 0.457899 3.53756e-09 Force max component initial, final = 0.363903 2.76911e-09 Final line search alpha, max atom move = 1 2.76911e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63665 | 0.63665 | 0.63665 | 0.0 | 81.75 Neigh | 0.041137 | 0.041137 | 0.041137 | 0.0 | 5.28 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 4.58 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.11 Other | | 0.0643 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287078 -388.61433 -388.61433 217.3894 315.00003 -23.364652 360.53283 -388.61433 0 287100 -388.61735 -388.61735 -56.025879 -174.94719 51.871268 -45.001719 -388.61735 0 287200 -388.61854 -388.61854 -0.22979166 -1.4986255 0.71750942 0.091741056 -388.61854 0 287300 -388.61855 -388.61855 -0.34646764 -0.41862087 -0.14794601 -0.47283606 -388.61855 0 287400 -388.61855 -388.61855 -0.50746298 -0.31808226 -0.77958707 -0.42471959 -388.61855 0 287500 -388.61855 -388.61855 -0.036712424 -0.0023581691 -0.12006772 0.01228862 -388.61855 0 287600 -388.61855 -388.61855 0.03767209 0.033603696 0.04679079 0.032621784 -388.61855 0 287700 -388.61855 -388.61855 -0.002407071 -0.0026782552 -0.0022029063 -0.0023400516 -388.61855 0 287800 -388.61855 -388.61855 -4.4655285e-06 -1.651551e-05 7.6381693e-06 -4.5192452e-06 -388.61855 0 287807 -388.61855 -388.61855 0.0001431938 0.00014869028 0.00014911795 0.00013177319 -388.61855 0 Loop time of 0.557767 on 1 procs for 729 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 = -388.614326409 -388.618547162 -388.618547162 Force two-norm initial, final = 0.586477 2.97071e-07 Force max component initial, final = 0.430623 1.78296e-07 Final line search alpha, max atom move = 1 1.78296e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46223 | 0.46223 | 0.46223 | 0.0 | 82.87 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 4.02 Comm | 0.017799 | 0.017799 | 0.017799 | 0.0 | 3.19 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.13 Other | | 0.05444 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 287807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287807 -388.60888 -388.60888 195.25399 264.67982 -17.326142 338.40829 -388.60888 0 287900 -388.61189 -388.61189 1.6000197 -0.35262249 4.2589077 0.89377396 -388.61189 0 288000 -388.61207 -388.61207 -1.1822766 -5.2188605 4.7626555 -3.0906248 -388.61207 0 288100 -388.61207 -388.61207 -0.1265221 -0.12343878 -0.14901645 -0.10711108 -388.61207 0 288200 -388.61207 -388.61207 -0.019602772 -0.058346839 0.016300094 -0.01676157 -388.61207 0 288300 -388.61207 -388.61207 0.002120469 0.0042448937 -0.012324569 0.014441082 -388.61207 0 288400 -388.61207 -388.61207 0.0031925874 0.013480325 -0.017762733 0.01386017 -388.61207 0 288500 -388.61207 -388.61207 -0.092087545 -0.11774422 -0.094618242 -0.063900175 -388.61207 0 288600 -388.61207 -388.61207 0.00043453272 0.00054869121 0.00037370883 0.00038119813 -388.61207 0 288700 -388.61207 -388.61207 1.621695e-05 1.5394187e-05 1.6910354e-05 1.634631e-05 -388.61207 0 288800 -388.61207 -388.61207 4.1947031e-06 3.5260808e-06 4.8061997e-06 4.2518289e-06 -388.61207 0 288897 -388.61207 -388.61207 1.4341801e-08 8.2107455e-09 1.6587048e-08 1.8227609e-08 -388.61207 0 Loop time of 1.01029 on 1 procs for 1090 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608878183 -388.612071691 -388.612071691 Force two-norm initial, final = 0.522042 3.72213e-11 Force max component initial, final = 0.404494 2.17841e-11 Final line search alpha, max atom move = 1 2.17841e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82917 | 0.82917 | 0.82917 | 0.0 | 82.07 Neigh | 0.029925 | 0.029925 | 0.029925 | 0.0 | 2.96 Comm | 0.038121 | 0.038121 | 0.038121 | 0.0 | 3.77 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.10 Other | | 0.1119 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 122.138 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 : 288897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288897 -388.61129 -388.61129 84.330266 58.60532 -10.332733 204.71821 -388.61129 0 288900 -388.61132 -388.61132 21.339438 22.581254 24.648903 16.788156 -388.61132 0 289000 -388.6132 -388.6132 1.650816 55.230756 -16.947684 -33.330624 -388.6132 0 289100 -388.61331 -388.61331 3.4979427 4.5224897 1.8929019 4.0784367 -388.61331 0 289200 -388.61332 -388.61332 -0.17147664 -0.048303749 -0.33771446 -0.1284117 -388.61332 0 289300 -388.61332 -388.61332 -0.0034324841 -0.0045233695 -0.0073806342 0.0016065513 -388.61332 0 289400 -388.61332 -388.61332 -0.018989326 -0.026687119 -0.030804561 0.00052370183 -388.61332 0 289419 -388.61332 -388.61332 -0.00033772034 -0.00044480405 -0.0011538836 0.0005855266 -388.61332 0 Loop time of 0.580092 on 1 procs for 522 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611293128 -388.613317221 -388.613317221 Force two-norm initial, final = 0.257708 2.01451e-06 Force max component initial, final = 0.244897 1.38193e-06 Final line search alpha, max atom move = 1 1.38193e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42087 | 0.42087 | 0.42087 | 0.0 | 72.55 Neigh | 0.090377 | 0.090377 | 0.090377 | 0.0 | 15.58 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 2.46 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.09 Other | | 0.05394 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 289419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289419 -388.61543 -388.61543 -49.225987 -16.252867 2.687102 -134.1122 -388.61543 0 289500 -388.61574 -388.61574 -16.409414 -17.717698 -19.453814 -12.056731 -388.61574 0 289600 -388.61575 -388.61575 0.038661946 -0.21361048 0.096721017 0.23287531 -388.61575 0 289700 -388.61575 -388.61575 -0.12473245 -0.17549887 -0.14468933 -0.054009163 -388.61575 0 289800 -388.61575 -388.61575 0.031822375 -0.25199636 0.16571863 0.18174485 -388.61575 0 289900 -388.61575 -388.61575 0.00020991646 -0.0040477417 0.00097811909 0.003699372 -388.61575 0 289916 -388.61575 -388.61575 -3.6466565e-05 -0.0026104086 0.0009470436 0.0015539653 -388.61575 0 Loop time of 0.354684 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 = -388.615425918 -388.615749064 -388.615749064 Force two-norm initial, final = 0.163082 5.53638e-06 Force max component initial, final = 0.160586 3.12484e-06 Final line search alpha, max atom move = 1 3.12484e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29012 | 0.29012 | 0.29012 | 0.0 | 81.80 Neigh | 0.016484 | 0.016484 | 0.016484 | 0.0 | 4.65 Comm | 0.011776 | 0.011776 | 0.011776 | 0.0 | 3.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.03575 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14136 Ave neighs/atom = 121.862 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 : 289916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289916 -388.61779 -388.61779 -80.573935 -61.425235 25.602703 -205.89927 -388.61779 0 290000 -388.61877 -388.61877 -8.9011321 -6.5241269 -14.786097 -5.3931724 -388.61877 0 290100 -388.61881 -388.61881 -0.29390851 -0.18915943 -0.51174144 -0.18082466 -388.61881 0 290200 -388.61881 -388.61881 0.3262302 0.36344134 0.12492249 0.49032677 -388.61881 0 290300 -388.61881 -388.61881 0.0015286624 -0.014375423 0.038531967 -0.019570557 -388.61881 0 290315 -388.61881 -388.61881 -0.0032560379 -0.00027562143 -0.0049755886 -0.0045169036 -388.61881 0 Loop time of 0.430459 on 1 procs for 399 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617786414 -388.618813358 -388.618813358 Force two-norm initial, final = 0.263245 1.81773e-05 Force max component initial, final = 0.246483 5.95345e-06 Final line search alpha, max atom move = 1 5.95345e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36075 | 0.36075 | 0.36075 | 0.0 | 83.81 Neigh | 0.033207 | 0.033207 | 0.033207 | 0.0 | 7.71 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 2.36 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.08 Other | | 0.02591 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14136 Ave neighs/atom = 121.862 Neighbor list builds = 107 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290315 -388.62564 -388.62564 -206.70742 -313.58814 52.426791 -358.96091 -388.62564 0 290400 -388.62916 -388.62916 3.0164215 -0.20021819 4.5968585 4.6526242 -388.62916 0 290500 -388.62928 -388.62928 -11.775507 -11.868909 -25.439168 1.9815561 -388.62928 0 290600 -388.62928 -388.62928 0.2542119 0.71657879 0.77129337 -0.72523646 -388.62928 0 290700 -388.62928 -388.62928 -0.010123146 0.077854874 -0.11217799 0.003953682 -388.62928 0 290800 -388.62928 -388.62928 0.0027808722 0.0032352241 0.0027959475 0.0023114449 -388.62928 0 290829 -388.62928 -388.62928 -2.1492246e-05 0.001567395 -0.00092492951 -0.0007069422 -388.62928 0 Loop time of 0.410529 on 1 procs for 514 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 = -388.62564237 -388.629281117 -388.629281117 Force two-norm initial, final = 0.582271 3.05691e-06 Force max component initial, final = 0.429545 1.87471e-06 Final line search alpha, max atom move = 1 1.87471e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31413 | 0.31413 | 0.31413 | 0.0 | 76.52 Neigh | 0.042105 | 0.042105 | 0.042105 | 0.0 | 10.26 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 3.49 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.13 Other | | 0.03935 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 290829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290829 -388.65204 -388.65204 -286.18978 -317.81786 -14.207432 -526.54405 -388.65204 0 290900 -388.66075 -388.66075 -4.5343836 2.5472727 -5.7508719 -10.399552 -388.66075 0 291000 -388.66193 -388.66193 0.95462172 -0.42615576 -1.1845412 4.4745621 -388.66193 0 291100 -388.66196 -388.66196 -2.602131 -4.9208225 -4.0084189 1.1228485 -388.66196 0 291200 -388.66196 -388.66196 -0.0057459284 0.049540118 0.17154643 -0.23832434 -388.66196 0 291300 -388.66196 -388.66196 -0.018878343 -0.035948193 -0.0050175727 -0.015669263 -388.66196 0 291400 -388.66196 -388.66196 -0.00011671762 2.3260576e-05 -0.00015003308 -0.00022338035 -388.66196 0 291500 -388.66196 -388.66196 -0.00019996624 0.00018532307 -0.0003252192 -0.00046000261 -388.66196 0 291600 -388.66196 -388.66196 -1.6102274e-07 -7.6579489e-08 -4.95978e-07 8.948927e-08 -388.66196 0 291700 -388.66196 -388.66196 -2.3774835e-09 -2.9209598e-09 -1.9081587e-09 -2.303332e-09 -388.66196 0 291779 -388.66196 -388.66196 1.8322286e-09 2.699999e-09 -6.5700047e-10 3.4536873e-09 -388.66196 0 Loop time of 0.770425 on 1 procs for 950 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 = -388.652036657 -388.661957769 -388.661957769 Force two-norm initial, final = 0.749458 5.41659e-12 Force max component initial, final = 0.629576 4.1313e-12 Final line search alpha, max atom move = 1 4.1313e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61685 | 0.61685 | 0.61685 | 0.0 | 80.07 Neigh | 0.03987 | 0.03987 | 0.03987 | 0.0 | 5.18 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 3.01 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.12 Other | | 0.08942 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 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 : 291779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291779 -388.70892 -388.70892 -169.62243 -169.43097 -39.421011 -300.01532 -388.70892 0 291800 -388.71323 -388.71323 -20.369181 3.0763613 -36.243032 -27.940873 -388.71323 0 291900 -388.71532 -388.71532 17.044297 1.6041203 19.291555 30.237216 -388.71532 0 292000 -388.7154 -388.7154 0.17694986 0.48365831 -0.07374934 0.12094062 -388.7154 0 292100 -388.7154 -388.7154 -0.9714925 -0.63264103 -0.95999991 -1.3218366 -388.7154 0 292200 -388.7154 -388.7154 0.16138125 0.14044353 0.17774557 0.16595463 -388.7154 0 292300 -388.7154 -388.7154 0.0044703787 -0.0026986405 0.016417329 -0.00030755228 -388.7154 0 292400 -388.7154 -388.7154 -0.00031156981 -0.00024472545 -0.00041131096 -0.00027867303 -388.7154 0 292438 -388.7154 -388.7154 -1.2294932e-05 -1.8082509e-05 -9.9379903e-06 -8.8642975e-06 -388.7154 0 Loop time of 0.49757 on 1 procs for 659 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 = -388.708924989 -388.715399818 -388.715399818 Force two-norm initial, final = 0.442791 5.39492e-08 Force max component initial, final = 0.358166 2.15683e-08 Final line search alpha, max atom move = 1 2.15683e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40278 | 0.40278 | 0.40278 | 0.0 | 80.95 Neigh | 0.029822 | 0.029822 | 0.029822 | 0.0 | 5.99 Comm | 0.016188 | 0.016188 | 0.016188 | 0.0 | 3.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.04803 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14301 Ave neighs/atom = 123.284 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292438 -388.78016 -388.78016 -255.66721 -221.44618 -119.96479 -425.59067 -388.78016 0 292500 -388.78695 -388.78695 -50.028202 -69.035714 -87.595275 6.546383 -388.78695 0 292600 -388.78715 -388.78715 4.7018602 8.2795304 0.1954742 5.6305761 -388.78715 0 292700 -388.78717 -388.78717 3.3941442 7.4546943 0.3820599 2.3456783 -388.78717 0 292800 -388.78719 -388.78719 1.6372502 1.9978425 1.8522683 1.0616397 -388.78719 0 292900 -388.7872 -388.7872 -0.13032835 -0.055598505 -0.22634466 -0.10904188 -388.7872 0 293000 -388.7872 -388.7872 -0.16449134 -0.15675032 -0.22211029 -0.1146134 -388.7872 0 293100 -388.7872 -388.7872 -0.060302146 -0.13643909 0.11821232 -0.16267966 -388.7872 0 293200 -388.7872 -388.7872 0.076108255 0.069857684 0.085175209 0.073291871 -388.7872 0 293300 -388.7872 -388.7872 -0.0020686329 -0.0017338739 -0.0032546872 -0.0012173375 -388.7872 0 293374 -388.7872 -388.7872 0.0013713992 0.0026192093 -0.002718652 0.0042136402 -388.7872 0 Loop time of 0.667835 on 1 procs for 936 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 = -388.780162408 -388.78720461 -388.78720461 Force two-norm initial, final = 0.62225 6.90978e-06 Force max component initial, final = 0.507644 5.0263e-06 Final line search alpha, max atom move = 1 5.0263e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54406 | 0.54406 | 0.54406 | 0.0 | 81.47 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 5.35 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 3.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06525 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 293374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293374 -388.86581 -388.86581 -287.29458 -226.46376 -126.32811 -509.09187 -388.86581 0 293400 -388.87215 -388.87215 -13.515562 0.75879025 20.359442 -61.664919 -388.87215 0 293500 -388.87302 -388.87302 -14.654048 -15.115536 -17.800779 -11.045828 -388.87302 0 293600 -388.87306 -388.87306 -1.7368271 -1.3235947 -2.5240961 -1.3627905 -388.87306 0 293700 -388.87306 -388.87306 0.47667582 0.27836779 0.43243903 0.71922064 -388.87306 0 293800 -388.87306 -388.87306 0.0027988425 0.0093412704 0.0016895069 -0.0026342498 -388.87306 0 293900 -388.87306 -388.87306 -0.010543111 -0.0099714493 -0.0076527292 -0.014005154 -388.87306 0 294000 -388.87306 -388.87306 -3.4316422e-06 -4.1731257e-06 -5.069725e-06 -1.0520759e-06 -388.87306 0 294100 -388.87306 -388.87306 5.851772e-09 2.2190046e-07 -2.9044431e-07 8.6099159e-08 -388.87306 0 294200 -388.87306 -388.87306 3.399702e-09 -2.5840553e-08 1.0955444e-08 2.5084216e-08 -388.87306 0 294269 -388.87306 -388.87306 9.2964319e-09 1.1391102e-08 9.6227277e-09 6.8754659e-09 -388.87306 0 Loop time of 0.630252 on 1 procs for 895 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 = -388.865812488 -388.873059667 -388.873059667 Force two-norm initial, final = 0.718493 1.97002e-11 Force max component initial, final = 0.606788 1.35684e-11 Final line search alpha, max atom move = 1 1.35684e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50978 | 0.50978 | 0.50978 | 0.0 | 80.89 Neigh | 0.038068 | 0.038068 | 0.038068 | 0.0 | 6.04 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 3.30 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.13 Other | | 0.0606 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 109 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294269 -388.96464 -388.96464 -406.7945 -366.85201 -165.8352 -687.69627 -388.96464 0 294300 -388.9748 -388.9748 76.721569 129.55125 86.557146 14.056309 -388.9748 0 294400 -388.97624 -388.97624 -3.1407649 -2.7386852 -1.6388827 -5.0447267 -388.97624 0 294500 -388.97626 -388.97626 -1.4632825 1.1834425 -1.1523154 -4.4209746 -388.97626 0 294600 -388.97627 -388.97627 0.5868149 1.8544175 -0.40907781 0.31510503 -388.97627 0 294700 -388.97627 -388.97627 -0.068575179 0.80654184 -0.75351536 -0.25875202 -388.97627 0 294800 -388.97627 -388.97627 0.11278182 0.22970415 -0.15989007 0.26853137 -388.97627 0 294900 -388.97627 -388.97627 0.041954672 0.064607935 0.028345908 0.032910172 -388.97627 0 295000 -388.97627 -388.97627 -0.028111501 0.041943661 -0.069113764 -0.057164401 -388.97627 0 295100 -388.97627 -388.97627 -0.00064729977 0.0025536944 -0.015707283 0.01121169 -388.97627 0 295200 -388.97627 -388.97627 0.00019078248 0.00017657825 0.00015400078 0.00024176841 -388.97627 0 295300 -388.97627 -388.97627 2.8219184e-05 9.1542495e-06 0.00011834025 -4.2836951e-05 -388.97627 0 295385 -388.97627 -388.97627 4.2167776e-07 4.6975118e-06 -4.0366084e-06 6.0412987e-07 -388.97627 0 Loop time of 0.942215 on 1 procs for 1116 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 = -388.964636699 -388.976267117 -388.976267117 Force two-norm initial, final = 0.988429 7.44592e-09 Force max component initial, final = 0.819086 5.58986e-09 Final line search alpha, max atom move = 1 5.58986e-09 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77251 | 0.77251 | 0.77251 | 0.0 | 81.99 Neigh | 0.055651 | 0.055651 | 0.055651 | 0.0 | 5.91 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 2.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.11 Other | | 0.08647 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14311 ave 14311 max 14311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14311 Ave neighs/atom = 123.371 Neighbor list builds = 131 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 : 295385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295385 -389.08623 -389.08623 -424.20581 -261.07109 -137.38556 -874.1608 -389.08623 0 295400 -389.09553 -389.09553 316.31176 160.93869 483.74439 304.25218 -389.09553 0 295500 -389.09758 -389.09758 0.56398022 -3.1034922 4.2588235 0.53660939 -389.09758 0 295600 -389.0978 -389.0978 0.5035804 0.71658681 0.25558281 0.53857158 -389.0978 0 295700 -389.0978 -389.0978 0.10255637 0.091136558 0.061761523 0.15477103 -389.0978 0 295800 -389.0978 -389.0978 0.074521634 0.053787647 0.041073065 0.12870419 -389.0978 0 295900 -389.0978 -389.0978 0.0096465441 -0.00594998 0.062299491 -0.027409878 -389.0978 0 296000 -389.0978 -389.0978 0.0069435464 -0.020301366 0.021958409 0.019173597 -389.0978 0 296100 -389.0978 -389.0978 0.010419667 0.029603949 -0.020082024 0.021737075 -389.0978 0 296200 -389.0978 -389.0978 -3.2550596e-06 8.7270533e-06 -1.9292156e-05 7.9992382e-07 -389.0978 0 296300 -389.0978 -389.0978 -5.1956093e-07 -1.0423231e-05 4.6500492e-06 4.2144994e-06 -389.0978 0 296400 -389.0978 -389.0978 9.8060486e-08 1.2352053e-07 8.6596522e-08 8.4064402e-08 -389.0978 0 296470 -389.0978 -389.0978 -5.9326203e-09 9.8600283e-09 -1.1128884e-08 -1.6529005e-08 -389.0978 0 Loop time of 0.790631 on 1 procs for 1085 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 = -389.086227188 -389.09780066 -389.09780066 Force two-norm initial, final = 1.14001 2.75214e-11 Force max component initial, final = 1.04012 1.96699e-11 Final line search alpha, max atom move = 1 1.96699e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66042 | 0.66042 | 0.66042 | 0.0 | 83.53 Neigh | 0.024163 | 0.024163 | 0.024163 | 0.0 | 3.06 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 3.22 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.12 Other | | 0.07941 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 73 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 : 296470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296470 -389.21283 -389.21283 -337.04144 -129.96493 -124.32383 -756.83555 -389.21283 0 296500 -389.22073 -389.22073 -15.916349 -58.740798 -22.69519 33.68694 -389.22073 0 296600 -389.22135 -389.22135 -2.7652 -4.6053458 -3.4582163 -0.23203795 -389.22135 0 296700 -389.22138 -389.22138 0.075339643 0.52626502 0.38505707 -0.68530316 -389.22138 0 296800 -389.22138 -389.22138 0.29351118 0.28235383 0.50141519 0.096764533 -389.22138 0 296900 -389.22138 -389.22138 0.0043703834 -0.0044825046 0.012687939 0.0049057163 -389.22138 0 297000 -389.22138 -389.22138 0.0020356092 0.0015540082 0.0082409268 -0.0036881075 -389.22138 0 297100 -389.22138 -389.22138 0.0016115122 0.00054028899 0.0024606889 0.0018335587 -389.22138 0 297109 -389.22138 -389.22138 -0.0018888591 -0.0012159804 -0.0015816145 -0.0028689822 -389.22138 0 Loop time of 0.615259 on 1 procs for 639 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 = -389.212831192 -389.221381069 -389.221381069 Force two-norm initial, final = 0.971813 4.17516e-06 Force max component initial, final = 0.899783 3.41145e-06 Final line search alpha, max atom move = 1 3.41145e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50433 | 0.50433 | 0.50433 | 0.0 | 81.97 Neigh | 0.04539 | 0.04539 | 0.04539 | 0.0 | 7.38 Comm | 0.017336 | 0.017336 | 0.017336 | 0.0 | 2.82 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.04743 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297109 -389.32803 -389.32803 -247.53951 -63.557224 -75.586138 -603.47515 -389.32803 0 297200 -389.33411 -389.33411 8.7964143 16.771564 6.2779308 3.339748 -389.33411 0 297300 -389.33415 -389.33415 2.7236077 3.5379773 10.900814 -6.2679682 -389.33415 0 297400 -389.33415 -389.33415 -0.13322895 0.78530275 -0.28629381 -0.8986958 -389.33415 0 297500 -389.33415 -389.33415 0.66736069 0.52627051 0.71642857 0.75938298 -389.33415 0 297600 -389.33415 -389.33415 0.0010301642 0.0021400138 0.0023902829 -0.0014398041 -389.33415 0 297700 -389.33415 -389.33415 0.0010635517 0.0013412209 0.0011372295 0.00071220477 -389.33415 0 297800 -389.33415 -389.33415 1.0885627e-07 3.4826386e-06 -3.1181935e-06 -3.7876244e-08 -389.33415 0 297892 -389.33415 -389.33415 3.3673594e-08 1.4838339e-08 3.6685964e-09 8.2513846e-08 -389.33415 0 Loop time of 1.22874 on 1 procs for 783 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 = -389.328032451 -389.33415003 -389.33415003 Force two-norm initial, final = 0.774133 1.00358e-10 Force max component initial, final = 0.717063 9.80636e-11 Final line search alpha, max atom move = 1 9.80636e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9391 | 0.9391 | 0.9391 | 0.0 | 76.43 Neigh | 0.078449 | 0.078449 | 0.078449 | 0.0 | 6.38 Comm | 0.05106 | 0.05106 | 0.05106 | 0.0 | 4.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1592 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 111 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 : 297892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297892 -389.42411 -389.42411 -222.26741 -87.1324 -104.51355 -475.15628 -389.42411 0 297900 -389.42737 -389.42737 13.689701 69.60362 52.860335 -81.394853 -389.42737 0 298000 -389.42848 -389.42848 3.555299 27.554437 -14.939612 -1.9489279 -389.42848 0 298100 -389.42852 -389.42852 -0.69449219 -0.46967533 -0.72447911 -0.88932214 -389.42852 0 298200 -389.42852 -389.42852 0.0046432882 -0.091067635 -0.012907698 0.1179052 -389.42852 0 298300 -389.42852 -389.42852 -0.00017219425 -0.0011216932 -0.0013941258 0.0019992363 -389.42852 0 298400 -389.42852 -389.42852 -0.00016182298 -0.00015636871 -0.00016017747 -0.00016892276 -389.42852 0 298500 -389.42852 -389.42852 -6.6455446e-08 -9.9148704e-08 -6.5844871e-08 -3.4372765e-08 -389.42852 0 298547 -389.42852 -389.42852 8.8812997e-09 -7.9831093e-09 2.9916523e-08 4.7104852e-09 -389.42852 0 Loop time of 0.884905 on 1 procs for 655 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424114763 -389.4285184 -389.4285184 Force two-norm initial, final = 0.629726 3.81589e-11 Force max component initial, final = 0.564371 3.55226e-11 Final line search alpha, max atom move = 1 3.55226e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75491 | 0.75491 | 0.75491 | 0.0 | 85.31 Neigh | 0.036284 | 0.036284 | 0.036284 | 0.0 | 4.10 Comm | 0.032823 | 0.032823 | 0.032823 | 0.0 | 3.71 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.06009 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 298547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298547 -389.49757 -389.49757 -112.50032 13.54452 -71.958879 -279.08659 -389.49757 0 298600 -389.49944 -389.49944 2.9216744 -9.0867947 7.7386952 10.113123 -389.49944 0 298700 -389.4995 -389.4995 -0.7305941 -1.1195551 2.8737311 -3.9459583 -389.4995 0 298800 -389.4995 -389.4995 -0.028476911 -0.098528633 -0.048266363 0.061364264 -389.4995 0 298900 -389.4995 -389.4995 0.030741001 0.028269488 0.038832048 0.025121467 -389.4995 0 299000 -389.4995 -389.4995 -0.0059006302 -0.0076447107 -0.0058041475 -0.0042530325 -389.4995 0 299100 -389.4995 -389.4995 -7.3923992e-05 -8.0213422e-05 -6.6970845e-05 -7.4587709e-05 -389.4995 0 299200 -389.4995 -389.4995 -1.7851322e-06 1.4964848e-06 -3.6937878e-06 -3.1580934e-06 -389.4995 0 299300 -389.4995 -389.4995 -1.4245643e-06 -1.1791023e-06 -1.696248e-06 -1.3983428e-06 -389.4995 0 299341 -389.4995 -389.4995 2.1480688e-08 4.6928011e-08 -1.0057702e-08 2.7571755e-08 -389.4995 0 Loop time of 0.579745 on 1 procs for 794 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497573324 -389.499499453 -389.499499453 Force two-norm initial, final = 0.37707 6.68405e-11 Force max component initial, final = 0.331366 5.56984e-11 Final line search alpha, max atom move = 1 5.56984e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45897 | 0.45897 | 0.45897 | 0.0 | 79.17 Neigh | 0.017918 | 0.017918 | 0.017918 | 0.0 | 3.09 Comm | 0.033117 | 0.033117 | 0.033117 | 0.0 | 5.71 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.13 Other | | 0.06886 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 299341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299341 -389.53873 -389.53873 -54.173234 71.077193 -8.3593297 -225.23757 -389.53873 0 299400 -389.53937 -389.53937 0.72926659 -4.4612657 -1.7191052 8.3681707 -389.53937 0 299500 -389.53939 -389.53939 -0.58749741 -0.087344287 -0.79720533 -0.8779426 -389.53939 0 299600 -389.53939 -389.53939 -0.0011089652 0.0014751333 -0.01266401 0.0078619812 -389.53939 0 299700 -389.53939 -389.53939 -0.00037564936 0.0042643386 -0.0050562867 -0.00033499991 -389.53939 0 299800 -389.53939 -389.53939 1.1864514e-06 3.7561572e-06 5.2548541e-05 -5.2745344e-05 -389.53939 0 299900 -389.53939 -389.53939 1.3552958e-05 1.3013711e-05 1.0279624e-05 1.7365538e-05 -389.53939 0 299994 -389.53939 -389.53939 -9.6145275e-09 -5.2938413e-09 -5.9837335e-08 3.6287593e-08 -389.53939 0 Loop time of 0.51552 on 1 procs for 653 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 = -389.538733504 -389.539394587 -389.539394587 Force two-norm initial, final = 0.291161 2.6346e-10 Force max component initial, final = 0.267381 7.10277e-11 Final line search alpha, max atom move = 1 7.10277e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40275 | 0.40275 | 0.40275 | 0.0 | 78.12 Neigh | 0.036818 | 0.036818 | 0.036818 | 0.0 | 7.14 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 2.86 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.12 Other | | 0.06045 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 299994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299994 -389.5449 -389.5449 56.544752 79.303458 54.642669 35.68813 -389.5449 0 300000 -389.54496 -389.54496 -8.523732 -8.9206152 -9.4773316 -7.1732493 -389.54496 0 300100 -389.54496 -389.54496 0.28977944 0.45695504 0.17576209 0.23662117 -389.54496 0 300184 -389.54496 -389.54496 0.00038961876 0.007120293 -0.0054865989 -0.0004648378 -389.54496 0 Loop time of 0.129518 on 1 procs for 190 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 = -389.544895646 -389.544964285 -389.544964285 Force two-norm initial, final = 0.126075 1.11703e-05 Force max component initial, final = 0.0941337 8.45196e-06 Final line search alpha, max atom move = 1 8.45196e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10737 | 0.10737 | 0.10737 | 0.0 | 82.90 Neigh | 0.0047188 | 0.0047188 | 0.0047188 | 0.0 | 3.64 Comm | 0.0041709 | 0.0041709 | 0.0041709 | 0.0 | 3.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.13 Other | | 0.01305 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 300184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300184 -389.52061 -389.52061 84.785294 35.043066 65.367395 153.94542 -389.52061 0 300200 -389.52115 -389.52115 -19.807134 -26.168224 -4.6631412 -28.590038 -389.52115 0 300300 -389.52122 -389.52122 9.2170635 11.080364 12.028044 4.542782 -389.52122 0 300400 -389.52122 -389.52122 -0.064476854 -0.18522493 0.17815148 -0.1863571 -389.52122 0 300500 -389.52122 -389.52122 -0.059030902 -0.053470687 -0.004521863 -0.11910015 -389.52122 0 300544 -389.52122 -389.52122 0.056170749 0.067973121 0.05304184 0.047497287 -389.52122 0 Loop time of 0.497213 on 1 procs for 360 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 = -389.520606514 -389.521218546 -389.521218546 Force two-norm initial, final = 0.222754 0.000121803 Force max component initial, final = 0.182746 8.07036e-05 Final line search alpha, max atom move = 1 8.07036e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40101 | 0.40101 | 0.40101 | 0.0 | 80.65 Neigh | 0.040133 | 0.040133 | 0.040133 | 0.0 | 8.07 Comm | 0.029901 | 0.029901 | 0.029901 | 0.0 | 6.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.07 Other | | 0.02576 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300544 -389.4749 -389.4749 93.378683 0.085469364 73.206075 206.84451 -389.4749 0 300600 -389.47598 -389.47598 -5.0235092 -18.936062 -4.9240566 8.7895913 -389.47598 0 300700 -389.476 -389.476 0.28992543 0.23400125 0.36385392 0.27192113 -389.476 0 300800 -389.476 -389.476 -0.0084969976 0.0088430585 -0.027738987 -0.0065950638 -389.476 0 300900 -389.476 -389.476 -0.00014133005 0.0004939681 -0.00041394273 -0.00050401553 -389.476 0 301000 -389.476 -389.476 -4.300724e-07 -7.5518289e-05 -2.8325529e-05 0.0001025536 -389.476 0 301100 -389.476 -389.476 2.1570073e-05 7.6430232e-06 2.257421e-05 3.4492986e-05 -389.476 0 301137 -389.476 -389.476 -4.2275821e-07 -1.3597861e-07 -5.841644e-07 -5.4813162e-07 -389.476 0 Loop time of 0.421294 on 1 procs for 593 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 = -389.474902656 -389.476001623 -389.476001623 Force two-norm initial, final = 0.289896 1.18e-09 Force max component initial, final = 0.245573 6.93611e-10 Final line search alpha, max atom move = 1 6.93611e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34113 | 0.34113 | 0.34113 | 0.0 | 80.97 Neigh | 0.025625 | 0.025625 | 0.025625 | 0.0 | 6.08 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.12 Other | | 0.04087 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301137 -389.42545 -389.42545 24.416872 -12.935193 -103.64616 189.83197 -389.42545 0 301200 -389.42607 -389.42607 4.5672346 8.9654608 3.609504 1.126739 -389.42607 0 301300 -389.42608 -389.42608 -0.27076225 -0.21111024 -0.23114614 -0.37003038 -389.42608 0 301400 -389.42608 -389.42608 -0.213952 -0.28081417 -0.33137642 -0.0296654 -389.42608 0 301500 -389.42608 -389.42608 0.0036844511 -0.19426807 0.15039959 0.054921838 -389.42608 0 301544 -389.42608 -389.42608 0.02513415 0.0089870467 0.010746593 0.055668811 -389.42608 0 Loop time of 0.295614 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425445983 -389.426079923 -389.426079923 Force two-norm initial, final = 0.273033 7.15032e-05 Force max component initial, final = 0.225405 6.6089e-05 Final line search alpha, max atom move = 1 6.6089e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23819 | 0.23819 | 0.23819 | 0.0 | 80.57 Neigh | 0.019305 | 0.019305 | 0.019305 | 0.0 | 6.53 Comm | 0.0096865 | 0.0096865 | 0.0096865 | 0.0 | 3.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.12 Other | | 0.028 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 301544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301544 -389.35685 -389.35685 155.18589 -14.739358 96.603102 383.69392 -389.35685 0 301600 -389.35911 -389.35911 -3.2453132 -1.8528459 -4.2266455 -3.6564481 -389.35911 0 301700 -389.35915 -389.35915 0.1113836 -0.64494066 0.90971235 0.069379114 -389.35915 0 301800 -389.35916 -389.35916 -0.4481893 -0.21211704 -0.76389921 -0.36855164 -389.35916 0 301900 -389.35916 -389.35916 1.0363646 0.69500581 1.1411597 1.2729284 -389.35916 0 302000 -389.35916 -389.35916 -0.0033817054 -0.016675412 -0.075397583 0.081927879 -389.35916 0 302100 -389.35916 -389.35916 0.0015426616 0.0054421259 0.0013119605 -0.0021261015 -389.35916 0 302200 -389.35916 -389.35916 -0.0018614256 -0.0033439101 -0.00905059 0.0068102234 -389.35916 0 302300 -389.35916 -389.35916 2.0900278e-05 3.6509883e-05 5.0674215e-05 -2.4483264e-05 -389.35916 0 302352 -389.35916 -389.35916 2.5482e-05 2.093342e-05 1.0337564e-05 4.5175016e-05 -389.35916 0 Loop time of 0.587735 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356853649 -389.359159059 -389.359159059 Force two-norm initial, final = 0.502314 9.24359e-08 Force max component initial, final = 0.455619 5.36373e-08 Final line search alpha, max atom move = 1 5.36373e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.491 | 0.491 | 0.491 | 0.0 | 83.54 Neigh | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.37 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 3.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.14 Other | | 0.05753 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 302352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302352 -389.28742 -389.28742 144.36046 -40.192891 81.421925 391.85234 -389.28742 0 302400 -389.28954 -389.28954 41.864899 88.859055 30.63648 6.0991617 -389.28954 0 302500 -389.2896 -389.2896 -0.20180482 -0.70579339 -0.02273267 0.1231116 -389.2896 0 302600 -389.2896 -389.2896 0.25741309 0.29072482 0.19782093 0.28369351 -389.2896 0 302700 -389.2896 -389.2896 0.039858601 -0.034907063 0.19152684 -0.037043969 -389.2896 0 302800 -389.2896 -389.2896 -0.014952864 -0.089664138 0.026757081 0.018048464 -389.2896 0 302887 -389.2896 -389.2896 -3.7893444e-06 -0.00017335745 0.00026989636 -0.00010790694 -389.2896 0 Loop time of 0.371616 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 = -389.287422479 -389.289603546 -389.289603546 Force two-norm initial, final = 0.506756 1.25496e-06 Force max component initial, final = 0.465412 3.20638e-07 Final line search alpha, max atom move = 1 3.20638e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 80.42 Neigh | 0.025921 | 0.025921 | 0.025921 | 0.0 | 6.98 Comm | 0.012116 | 0.012116 | 0.012116 | 0.0 | 3.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.13 Other | | 0.03414 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 302887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302887 -389.22257 -389.22257 127.49035 -39.187444 65.868991 355.7895 -389.22257 0 302900 -389.22401 -389.22401 -12.888889 51.351976 -54.353351 -35.665291 -389.22401 0 303000 -389.22428 -389.22428 -2.6100612 -3.0610293 -2.8413674 -1.927787 -389.22428 0 303100 -389.22429 -389.22429 -0.51314517 -0.85003725 0.31026733 -0.9996656 -389.22429 0 303200 -389.22429 -389.22429 -0.057263895 -0.050185581 -0.024623718 -0.096982386 -389.22429 0 303300 -389.22429 -389.22429 0.0035959427 -0.0025652171 0.0048401086 0.0085129367 -389.22429 0 303400 -389.22429 -389.22429 5.5900839e-05 -4.4678253e-06 -0.00014776015 0.0003199305 -389.22429 0 303500 -389.22429 -389.22429 -1.2233724e-06 -7.2362087e-06 -2.8115714e-06 6.377663e-06 -389.22429 0 303569 -389.22429 -389.22429 6.8513235e-07 7.0045952e-07 7.6264439e-07 5.9229313e-07 -389.22429 0 Loop time of 0.624648 on 1 procs for 682 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 = -389.222570271 -389.224287385 -389.224287385 Force two-norm initial, final = 0.456863 1.61978e-09 Force max component initial, final = 0.422672 9.0623e-10 Final line search alpha, max atom move = 1 9.0623e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51537 | 0.51537 | 0.51537 | 0.0 | 82.51 Neigh | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.84 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 2.35 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.07609 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303569 -389.1676 -389.1676 123.32551 4.3378409 53.216983 312.42171 -389.1676 0 303600 -389.16878 -389.16878 -5.7613571 -5.462789 -9.7755828 -2.0456995 -389.16878 0 303700 -389.16886 -389.16886 -0.43129584 0.18419192 -1.2181165 -0.25996297 -389.16886 0 303800 -389.16886 -389.16886 0.80121406 -0.084927173 1.3621027 1.1264666 -389.16886 0 303900 -389.16886 -389.16886 0.062283941 -0.053890692 -0.018360003 0.25910252 -389.16886 0 304000 -389.16886 -389.16886 -0.17773315 -0.072141977 -0.17928166 -0.28177583 -389.16886 0 304100 -389.16886 -389.16886 -0.098482971 -0.22193317 -0.0628781 -0.010637642 -389.16886 0 304200 -389.16886 -389.16886 -0.10271093 -0.0082859219 -0.11460573 -0.18524113 -389.16886 0 304300 -389.16886 -389.16886 0.14722344 0.26249747 0.17657527 0.0025975866 -389.16886 0 304400 -389.16886 -389.16886 -0.0020210098 -0.0021477208 -0.0018989393 -0.0020163692 -389.16886 0 304500 -389.16886 -389.16886 -3.6713147e-06 3.2785937e-06 2.8856868e-05 -4.3149406e-05 -389.16886 0 304600 -389.16886 -389.16886 2.284079e-06 2.7217315e-06 2.2985053e-06 1.8320004e-06 -389.16886 0 304700 -389.16886 -389.16886 -5.8100072e-08 3.4515124e-08 -1.5413064e-08 -1.9340228e-07 -389.16886 0 304800 -389.16886 -389.16886 -7.4185653e-10 -1.058987e-09 4.4940466e-10 -1.6159873e-09 -389.16886 0 304827 -389.16886 -389.16886 1.6510157e-09 3.5288735e-09 -1.4070198e-09 2.8311933e-09 -389.16886 0 Loop time of 0.947796 on 1 procs for 1258 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167595225 -389.168864861 -389.168864861 Force two-norm initial, final = 0.396595 5.94745e-12 Force max component initial, final = 0.371227 4.19397e-12 Final line search alpha, max atom move = 1 4.19397e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82406 | 0.82406 | 0.82406 | 0.0 | 86.95 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 1.81 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 2.67 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.11 Other | | 0.07991 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304827 -389.12575 -389.12575 92.911149 -8.8488944 26.139089 261.44325 -389.12575 0 304900 -389.12655 -389.12655 -2.0790552 -0.086634966 -0.53150161 -5.6190291 -389.12655 0 305000 -389.12657 -389.12657 -0.51268669 0.86964431 -0.7424695 -1.6652349 -389.12657 0 305100 -389.12657 -389.12657 0.12178341 0.18523709 0.18743613 -0.0073229801 -389.12657 0 305200 -389.12657 -389.12657 -0.05251714 -0.035997398 -0.0037204377 -0.11783358 -389.12657 0 305300 -389.12657 -389.12657 -0.00021102431 -0.00026018229 -0.00018295115 -0.0001899395 -389.12657 0 305400 -389.12657 -389.12657 -3.1732549e-06 -3.6108516e-06 -8.1042317e-06 2.1953185e-06 -389.12657 0 305500 -389.12657 -389.12657 9.7303365e-08 2.9518674e-08 1.6060123e-07 1.0179019e-07 -389.12657 0 305511 -389.12657 -389.12657 1.9813896e-09 7.6112558e-10 -1.0353711e-10 5.2865804e-09 -389.12657 0 Loop time of 0.490929 on 1 procs for 684 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 = -389.125753326 -389.126572335 -389.126572335 Force two-norm initial, final = 0.327342 3.33021e-11 Force max component initial, final = 0.310715 8.12931e-12 Final line search alpha, max atom move = 1 8.12931e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40005 | 0.40005 | 0.40005 | 0.0 | 81.49 Neigh | 0.028504 | 0.028504 | 0.028504 | 0.0 | 5.81 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 3.20 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.04592 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 305511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305511 -389.09405 -389.09405 82.440386 14.114042 7.0043117 226.2028 -389.09405 0 305600 -389.0946 -389.0946 4.6788127 8.8552064 6.4196565 -1.2384247 -389.0946 0 305700 -389.0946 -389.0946 0.066686632 -0.40861291 0.30637733 0.30229548 -389.0946 0 305800 -389.0946 -389.0946 0.088705657 -0.019627604 0.32898447 -0.043239894 -389.0946 0 305900 -389.0946 -389.0946 0.19686015 0.19283106 0.22500596 0.17274343 -389.0946 0 306000 -389.0946 -389.0946 0.019663967 0.016636918 -0.004980029 0.047335014 -389.0946 0 306100 -389.0946 -389.0946 0.017755795 0.014549932 0.017711954 0.0210055 -389.0946 0 306200 -389.0946 -389.0946 0.0033359726 0.021038788 0.014925685 -0.025956555 -389.0946 0 306300 -389.0946 -389.0946 4.9465399e-05 0.00023245746 0.00013786934 -0.0002219306 -389.0946 0 306400 -389.0946 -389.0946 -1.9005157e-07 2.6446636e-06 3.6567628e-07 -3.5804947e-06 -389.0946 0 306500 -389.0946 -389.0946 -5.0907894e-08 -9.8038085e-08 7.9754281e-08 -1.3443988e-07 -389.0946 0 306600 -389.0946 -389.0946 3.0544958e-07 3.1171399e-07 2.1062341e-07 3.9401135e-07 -389.0946 0 306660 -389.0946 -389.0946 1.226575e-09 1.571141e-08 3.0184781e-08 -4.2216465e-08 -389.0946 0 Loop time of 0.919537 on 1 procs for 1149 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 = -389.094049302 -389.094599739 -389.094599739 Force two-norm initial, final = 0.27991 6.73119e-11 Force max component initial, final = 0.268873 5.01758e-11 Final line search alpha, max atom move = 1 5.01758e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78867 | 0.78867 | 0.78867 | 0.0 | 85.77 Neigh | 0.029522 | 0.029522 | 0.029522 | 0.0 | 3.21 Comm | 0.023972 | 0.023972 | 0.023972 | 0.0 | 2.61 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.11 Other | | 0.0762 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306660 -389.07454 -389.07454 146.55497 186.28165 18.517473 234.86577 -389.07454 0 306700 -389.07502 -389.07502 -2.1422872 -2.7401518 -4.0187581 0.33204826 -389.07502 0 306800 -389.07507 -389.07507 0.51977077 -1.640944 -1.1597822 4.3600385 -389.07507 0 306900 -389.07507 -389.07507 0.16337363 0.21849448 0.12779443 0.14383198 -389.07507 0 307000 -389.07507 -389.07507 0.11032257 0.10501343 0.040135224 0.18581904 -389.07507 0 307100 -389.07507 -389.07507 0.033345125 0.075212516 0.0033454645 0.021477393 -389.07507 0 307200 -389.07507 -389.07507 0.16067793 0.1162091 0.12143986 0.24438482 -389.07507 0 307300 -389.07507 -389.07507 0.010894782 0.01307051 0.00023638431 0.019377452 -389.07507 0 307400 -389.07507 -389.07507 0.00098315268 0.00090368771 0.0021672481 -0.00012147776 -389.07507 0 307474 -389.07507 -389.07507 3.7102626e-05 4.2916162e-05 1.5155165e-05 5.323655e-05 -389.07507 0 Loop time of 0.717627 on 1 procs for 814 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 = -389.074536856 -389.075068735 -389.075068735 Force two-norm initial, final = 0.362924 7.78066e-07 Force max component initial, final = 0.279209 1.99044e-07 Final line search alpha, max atom move = 1 1.99044e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 85.88 Neigh | 0.013575 | 0.013575 | 0.013575 | 0.0 | 1.89 Comm | 0.033154 | 0.033154 | 0.033154 | 0.0 | 4.62 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.05371 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 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 : 307474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307474 -389.06755 -389.06755 59.328787 26.560397 3.9365837 147.48938 -389.06755 0 307500 -389.06766 -389.06766 -62.390712 -50.155659 -86.753343 -50.263134 -389.06766 0 307600 -389.06769 -389.06769 -0.19272798 0.0067608783 -0.30391606 -0.28102876 -389.06769 0 307700 -389.06769 -389.06769 0.0092215888 0.029470378 0.030415767 -0.032221379 -389.06769 0 307800 -389.06769 -389.06769 0.056465268 0.011573679 0.056231848 0.10159028 -389.06769 0 307900 -389.06769 -389.06769 0.0018833951 0.0014433785 0.0041527655 5.4041276e-05 -389.06769 0 307923 -389.06769 -389.06769 0.0012879986 0.0041342538 -0.0064063513 0.0061360934 -389.06769 0 Loop time of 0.34039 on 1 procs for 449 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 = -389.067554187 -389.067689527 -389.067689527 Force two-norm initial, final = 0.179626 1.16731e-05 Force max component initial, final = 0.175375 7.61886e-06 Final line search alpha, max atom move = 1 7.61886e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28615 | 0.28615 | 0.28615 | 0.0 | 84.06 Neigh | 0.014175 | 0.014175 | 0.014175 | 0.0 | 4.16 Comm | 0.0098603 | 0.0098603 | 0.0098603 | 0.0 | 2.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.11 Other | | 0.02974 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 307923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307923 -389.07047 -389.07047 -36.04805 -150.62516 -13.107927 55.588937 -389.07047 0 308000 -389.07055 -389.07055 0.027720755 -0.050766201 -0.071867519 0.20579599 -389.07055 0 308100 -389.07055 -389.07055 0.024722644 -0.015069508 0.072066114 0.017171327 -389.07055 0 308200 -389.07055 -389.07055 -0.0037940828 -0.0036631986 -0.012059929 0.0043408797 -389.07055 0 308300 -389.07055 -389.07055 0.0010165226 0.0010197759 0.001051183 0.00097860891 -389.07055 0 308400 -389.07055 -389.07055 -2.5651456e-09 2.283867e-08 -1.0703601e-07 7.6501906e-08 -389.07055 0 308482 -389.07055 -389.07055 4.1567372e-08 3.6915558e-08 5.3499952e-08 3.4286605e-08 -389.07055 0 Loop time of 0.38822 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 = -389.070467126 -389.070554629 -389.070554629 Force two-norm initial, final = 0.194263 8.85452e-11 Force max component initial, final = 0.179121 6.36174e-11 Final line search alpha, max atom move = 1 6.36174e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33226 | 0.33226 | 0.33226 | 0.0 | 85.59 Neigh | 0.0046589 | 0.0046589 | 0.0046589 | 0.0 | 1.20 Comm | 0.011739 | 0.011739 | 0.011739 | 0.0 | 3.02 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.03894 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 308482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308482 -389.08647 -389.08647 -0.86600225 -60.096176 2.0194507 55.478719 -389.08647 0 308500 -389.0866 -389.0866 7.1900201 5.4276759 9.811129 6.3312552 -389.0866 0 308600 -389.08661 -389.08661 0.63383844 0.87921922 0.77646946 0.24582665 -389.08661 0 308700 -389.08661 -389.08661 0.60477695 0.6912379 0.75054337 0.37254957 -389.08661 0 308800 -389.08661 -389.08661 0.16582181 0.12874554 0.175942 0.1927779 -389.08661 0 308900 -389.08661 -389.08661 7.3305899e-06 0.06247776 -0.034854365 -0.027601403 -389.08661 0 309000 -389.08661 -389.08661 -0.00053554624 -0.00066023874 -0.00010288726 -0.00084351273 -389.08661 0 309085 -389.08661 -389.08661 -1.5369831e-05 0.00012129741 -2.0156596e-05 -0.00014725031 -389.08661 0 Loop time of 0.449177 on 1 procs for 603 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 = -389.086468558 -389.086610524 -389.086610524 Force two-norm initial, final = 0.108542 2.29412e-07 Force max component initial, final = 0.0714628 1.75084e-07 Final line search alpha, max atom move = 1 1.75084e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38899 | 0.38899 | 0.38899 | 0.0 | 86.60 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.25 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 2.45 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.04748 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 309085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309085 -389.11351 -389.11351 66.215306 100.73207 16.584225 81.329624 -389.11351 0 309100 -389.11367 -389.11367 -1.5674007 -3.5406938 -5.4739614 4.3124531 -389.11367 0 309200 -389.11368 -389.11368 0.30348827 0.48946494 0.92214609 -0.50114623 -389.11368 0 309300 -389.11368 -389.11368 0.42139275 1.0283162 -0.085006161 0.32086817 -389.11368 0 309400 -389.11368 -389.11368 0.11617737 -0.055255294 0.28101963 0.12276778 -389.11368 0 309500 -389.11368 -389.11368 -0.044118736 -0.064673755 -0.032330665 -0.035351788 -389.11368 0 309532 -389.11368 -389.11368 -0.035366729 -0.063926372 -0.039220714 -0.0029531005 -389.11368 0 Loop time of 0.669103 on 1 procs for 447 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113509937 -389.113683878 -389.113683878 Force two-norm initial, final = 0.163753 8.94554e-05 Force max component initial, final = 0.119785 7.60199e-05 Final line search alpha, max atom move = 1 7.60199e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56635 | 0.56635 | 0.56635 | 0.0 | 84.64 Neigh | 0.021742 | 0.021742 | 0.021742 | 0.0 | 3.25 Comm | 0.0098329 | 0.0098329 | 0.0098329 | 0.0 | 1.47 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.07065 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 309532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309532 -389.15153 -389.15153 -112.47475 -80.192463 -53.382088 -203.84969 -389.15153 0 309600 -389.15228 -389.15228 1.1337145 3.5850925 -1.2169299 1.0329809 -389.15228 0 309700 -389.15229 -389.15229 -0.061066667 0.26455131 -0.55539702 0.10764571 -389.15229 0 309800 -389.15229 -389.15229 -0.0062465279 0.01822811 -0.057381405 0.020413712 -389.15229 0 309873 -389.15229 -389.15229 0.015198713 0.011412803 0.024460357 0.0097229797 -389.15229 0 Loop time of 0.462407 on 1 procs for 341 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151534386 -389.152289006 -389.152289006 Force two-norm initial, final = 0.284557 3.61291e-05 Force max component initial, final = 0.242427 2.90834e-05 Final line search alpha, max atom move = 1 2.90834e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39362 | 0.39362 | 0.39362 | 0.0 | 85.12 Neigh | 0.040226 | 0.040226 | 0.040226 | 0.0 | 8.70 Comm | 0.0075133 | 0.0075133 | 0.0075133 | 0.0 | 1.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.07 Other | | 0.02069 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309873 -389.19999 -389.19999 -110.45397 -29.792688 -60.012546 -241.55667 -389.19999 0 309900 -389.20098 -389.20098 1.9471454 26.371278 -23.357557 2.8277158 -389.20098 0 310000 -389.20104 -389.20104 0.23122071 0.1487966 0.32545465 0.21941089 -389.20104 0 310100 -389.20104 -389.20104 0.19703242 0.3931253 -0.10337472 0.30134668 -389.20104 0 310200 -389.20104 -389.20104 0.078761956 0.099279382 0.15116039 -0.0141539 -389.20104 0 310300 -389.20104 -389.20104 0.0049013002 0.0053470549 0.0047442142 0.0046126315 -389.20104 0 310400 -389.20104 -389.20104 -0.00017307181 -0.00017206341 -0.00014549253 -0.0002016595 -389.20104 0 310500 -389.20104 -389.20104 -1.0395461e-08 1.6569626e-07 -5.6195209e-07 3.6506945e-07 -389.20104 0 310600 -389.20104 -389.20104 5.4790685e-08 -3.8961936e-08 1.1538649e-07 8.7947499e-08 -389.20104 0 310605 -389.20104 -389.20104 -4.6388234e-09 -1.2380074e-08 -1.5525816e-09 1.6184884e-11 -389.20104 0 Loop time of 0.767174 on 1 procs for 732 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199992452 -389.201041789 -389.201041789 Force two-norm initial, final = 0.318371 1.92495e-11 Force max component initial, final = 0.287223 1.47182e-11 Final line search alpha, max atom move = 1 1.47182e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63373 | 0.63373 | 0.63373 | 0.0 | 82.61 Neigh | 0.0074668 | 0.0074668 | 0.0074668 | 0.0 | 0.97 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 6.11 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.10 Other | | 0.07823 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310605 -389.2535 -389.2535 -114.48244 -15.774971 -70.940003 -256.73233 -389.2535 0 310700 -389.25481 -389.25481 0.85967394 0.83931613 0.95004517 0.78966051 -389.25481 0 310800 -389.25481 -389.25481 1.5136236 0.59148911 1.9646466 1.9847352 -389.25481 0 310900 -389.25481 -389.25481 0.24316067 0.16832336 0.33477225 0.2263864 -389.25481 0 311000 -389.25481 -389.25481 -0.14528037 -0.12074074 -0.16461649 -0.15048389 -389.25481 0 311100 -389.25481 -389.25481 0.0020480963 0.002297376 -0.002868313 0.0067152259 -389.25481 0 311200 -389.25481 -389.25481 -1.6717502e-06 3.2713447e-06 5.856995e-07 -8.8722948e-06 -389.25481 0 311300 -389.25481 -389.25481 6.56034e-07 -2.7012095e-05 8.2588279e-06 2.0721369e-05 -389.25481 0 311400 -389.25481 -389.25481 3.6493796e-07 3.998456e-07 4.4673012e-07 2.4823816e-07 -389.25481 0 311482 -389.25481 -389.25481 -2.1447013e-09 -1.5717792e-09 -2.4322569e-09 -2.4300678e-09 -389.25481 0 Loop time of 0.748029 on 1 procs for 877 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 = -389.253501983 -389.254814477 -389.254814477 Force two-norm initial, final = 0.341181 5.63581e-12 Force max component initial, final = 0.305219 2.89114e-12 Final line search alpha, max atom move = 1 2.89114e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62832 | 0.62832 | 0.62832 | 0.0 | 84.00 Neigh | 0.013446 | 0.013446 | 0.013446 | 0.0 | 1.80 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 2.67 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.08525 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 311482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311482 -389.30789 -389.30789 -236.19667 -103.48632 -85.554777 -519.54893 -389.30789 0 311500 -389.31043 -389.31043 -100.90933 -42.123886 -73.647192 -186.95692 -389.31043 0 311600 -389.31118 -389.31118 -0.8238281 8.0911702 -4.0315256 -6.531129 -389.31118 0 311700 -389.31119 -389.31119 -0.1488383 1.0984018 -0.33777176 -1.2071449 -389.31119 0 311800 -389.31119 -389.31119 0.069955071 -0.71280926 -0.28110764 1.2037821 -389.31119 0 311900 -389.31119 -389.31119 0.0014552818 0.012204097 0.0051704445 -0.013008697 -389.31119 0 312000 -389.31119 -389.31119 0.00037504997 0.00063534002 0.00035137164 0.00013843824 -389.31119 0 312100 -389.31119 -389.31119 9.9525044e-06 -1.8322493e-05 3.21488e-05 1.6031207e-05 -389.31119 0 312200 -389.31119 -389.31119 -1.6638503e-05 -1.6596884e-05 -1.6774356e-05 -1.654427e-05 -389.31119 0 312300 -389.31119 -389.31119 -6.7575795e-07 -1.1698628e-06 -8.6832895e-07 1.0917935e-08 -389.31119 0 312400 -389.31119 -389.31119 2.8648463e-09 4.9241857e-09 -6.2514911e-09 9.9218442e-09 -389.31119 0 312474 -389.31119 -389.31119 -4.1072334e-09 -1.1428843e-08 3.7687043e-09 -4.6615617e-09 -389.31119 0 Loop time of 0.848627 on 1 procs for 992 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 = -389.30788571 -389.311186623 -389.311186623 Force two-norm initial, final = 0.656696 2.17932e-11 Force max component initial, final = 0.617568 1.35789e-11 Final line search alpha, max atom move = 1 1.35789e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72318 | 0.72318 | 0.72318 | 0.0 | 85.22 Neigh | 0.023237 | 0.023237 | 0.023237 | 0.0 | 2.74 Comm | 0.023588 | 0.023588 | 0.023588 | 0.0 | 2.78 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.12 Other | | 0.07747 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 312474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312474 -389.36375 -389.36375 -202.65313 -78.853955 -85.107953 -443.99747 -389.36375 0 312500 -389.36599 -389.36599 -3.417293 -11.346597 -9.2435872 10.338305 -389.36599 0 312600 -389.36628 -389.36628 0.05162323 -0.80575474 1.307244 -0.34661954 -389.36628 0 312700 -389.36629 -389.36629 -0.93628166 -0.4909916 -1.7886892 -0.52916422 -389.36629 0 312800 -389.36629 -389.36629 -0.41686074 -0.41903418 -0.14284023 -0.68870781 -389.36629 0 312900 -389.36629 -389.36629 0.14139181 0.11380958 0.15858633 0.15177951 -389.36629 0 313000 -389.36629 -389.36629 0.072387129 0.092561496 0.070050744 0.054549148 -389.36629 0 313100 -389.36629 -389.36629 0.020206511 0.022007831 0.033183808 0.0054278922 -389.36629 0 313200 -389.36629 -389.36629 0.00014741692 0.00019342948 0.00013730447 0.0001115168 -389.36629 0 313300 -389.36629 -389.36629 8.8327231e-06 4.0318126e-05 -1.2233317e-06 -1.2596626e-05 -389.36629 0 313400 -389.36629 -389.36629 -5.6850791e-08 -8.0003738e-08 4.3574124e-09 -9.4906048e-08 -389.36629 0 313423 -389.36629 -389.36629 8.9823548e-08 1.1550312e-07 5.6868561e-08 9.7098962e-08 -389.36629 0 Loop time of 0.808371 on 1 procs for 949 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 = -389.36374621 -389.366286199 -389.366286199 Force two-norm initial, final = 0.565218 1.92694e-10 Force max component initial, final = 0.527545 1.37184e-10 Final line search alpha, max atom move = 1 1.37184e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67286 | 0.67286 | 0.67286 | 0.0 | 83.24 Neigh | 0.033009 | 0.033009 | 0.033009 | 0.0 | 4.08 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 3.02 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.13 Other | | 0.07685 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 313423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313423 -389.4083 -389.4083 -134.82779 -62.821801 -60.98429 -280.67729 -389.4083 0 313500 -389.40959 -389.40959 -2.0944037 6.2560313 -1.8653966 -10.673846 -389.40959 0 313600 -389.4096 -389.4096 0.30781323 -0.81537154 1.7180894 0.020721838 -389.4096 0 313700 -389.4096 -389.4096 0.005731957 -0.0043032055 0.045034688 -0.023535611 -389.4096 0 313800 -389.4096 -389.4096 0.0019313677 0.0032349568 0.00014990718 0.0024092391 -389.4096 0 313900 -389.4096 -389.4096 0.00022923251 0.0002159972 0.00026260391 0.0002090964 -389.4096 0 313935 -389.4096 -389.4096 -4.0092658e-07 -4.8680844e-06 6.5194476e-06 -2.8541429e-06 -389.4096 0 Loop time of 0.495433 on 1 procs for 512 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 = -389.408299878 -389.40960079 -389.40960079 Force two-norm initial, final = 0.367701 1.90261e-08 Force max component initial, final = 0.333386 7.74202e-09 Final line search alpha, max atom move = 1 7.74202e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41631 | 0.41631 | 0.41631 | 0.0 | 84.03 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 3.12 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.11 Other | | 0.04881 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 313935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313935 -389.43193 -389.43193 -40.589653 -43.429526 -9.2580389 -69.081395 -389.43193 0 314000 -389.43222 -389.43222 -1.4930655 -0.99868216 -2.2338874 -1.2466269 -389.43222 0 314100 -389.43222 -389.43222 -1.0479083 -1.6892371 -0.8752076 -0.57928032 -389.43222 0 314200 -389.43222 -389.43222 -1.1838002 -0.52300183 -1.7677494 -1.2606492 -389.43222 0 314300 -389.43222 -389.43222 2.3137543 2.702955 2.7303366 1.5079714 -389.43222 0 314400 -389.43222 -389.43222 0.018810227 0.01947177 0.021294046 0.015664864 -389.43222 0 314500 -389.43222 -389.43222 -9.8902726e-06 -2.0786836e-05 -5.4653866e-05 4.5769884e-05 -389.43222 0 314600 -389.43222 -389.43222 -6.8086587e-07 4.0361798e-05 2.0748192e-05 -6.3152588e-05 -389.43222 0 314634 -389.43222 -389.43222 -1.0411868e-05 -1.197638e-05 -1.101102e-05 -8.2482042e-06 -389.43222 0 Loop time of 0.526994 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431925389 -389.432221721 -389.432221721 Force two-norm initial, final = 0.1156 2.17401e-08 Force max component initial, final = 0.0820374 1.42215e-08 Final line search alpha, max atom move = 1 1.42215e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44438 | 0.44438 | 0.44438 | 0.0 | 84.32 Neigh | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.48 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 3.05 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.13 Other | | 0.05264 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 314634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314634 -389.43068 -389.43068 -32.200536 -56.374105 22.4627 -62.690202 -389.43068 0 314700 -389.43071 -389.43071 0.97030723 1.7671609 0.26028077 0.88348006 -389.43071 0 314800 -389.43071 -389.43071 0.45937096 0.50158766 0.13334002 0.74318521 -389.43071 0 314900 -389.43071 -389.43071 0.64519669 0.61884596 1.1931579 0.12358623 -389.43071 0 315000 -389.43071 -389.43071 0.83237244 0.80490011 0.99282376 0.69939345 -389.43071 0 315100 -389.43071 -389.43071 0.090484328 0.07304668 0.10471514 0.093691163 -389.43071 0 315200 -389.43071 -389.43071 0.0035477601 -0.0082408919 0.016833773 0.0020503994 -389.43071 0 315300 -389.43071 -389.43071 0.001917949 0.0052792423 0.0017913186 -0.001316714 -389.43071 0 315400 -389.43071 -389.43071 0.0015171464 0.00098340906 0.0020949292 0.001473101 -389.43071 0 315500 -389.43071 -389.43071 2.6309751e-05 3.1575173e-05 2.1591301e-05 2.576278e-05 -389.43071 0 315600 -389.43071 -389.43071 -4.5030644e-08 1.8648732e-08 -9.3241362e-08 -6.0499303e-08 -389.43071 0 315700 -389.43071 -389.43071 -3.4932404e-08 -4.4784636e-08 -3.9818082e-08 -2.0194492e-08 -389.43071 0 315712 -389.43071 -389.43071 2.0349337e-09 1.5212046e-09 2.4113563e-09 2.1722403e-09 -389.43071 0 Loop time of 0.891477 on 1 procs for 1078 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 = -389.430682756 -389.430707188 -389.430707188 Force two-norm initial, final = 0.103902 4.92852e-12 Force max component initial, final = 0.0744417 2.86307e-12 Final line search alpha, max atom move = 1 2.86307e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76053 | 0.76053 | 0.76053 | 0.0 | 85.31 Neigh | 0.0079443 | 0.0079443 | 0.0079443 | 0.0 | 0.89 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 2.70 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.12 Other | | 0.09772 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 315712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315712 -389.40104 -389.40104 38.987839 13.340896 75.340588 28.282034 -389.40104 0 315800 -389.40159 -389.40159 0.35005931 0.25573281 0.42392965 0.37051548 -389.40159 0 315900 -389.40159 -389.40159 -0.0029535579 -0.010398631 -0.0043414321 0.0058793894 -389.40159 0 315945 -389.40159 -389.40159 5.6305502e-05 -6.6830641e-05 0.00018313447 5.261268e-05 -389.40159 0 Loop time of 0.153747 on 1 procs for 233 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401036461 -389.401589248 -389.401589248 Force two-norm initial, final = 0.138209 6.70909e-07 Force max component initial, final = 0.0894592 2.17438e-07 Final line search alpha, max atom move = 1 2.17438e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13395 | 0.13395 | 0.13395 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044971 | 0.0044971 | 0.0044971 | 0.0 | 2.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.14 Other | | 0.01505 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 315945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315945 -389.3415 -389.3415 196.43221 140.66807 106.69915 341.92942 -389.3415 0 316000 -389.34402 -389.34402 -13.325956 2.0861533 -42.92146 0.85743896 -389.34402 0 316100 -389.34406 -389.34406 -0.32754743 -0.99848219 0.75307189 -0.73723199 -389.34406 0 316200 -389.34406 -389.34406 -0.077357626 0.069521878 0.07081743 -0.37241219 -389.34406 0 316300 -389.34406 -389.34406 0.10600983 0.10983767 0.0826062 0.12558561 -389.34406 0 316359 -389.34406 -389.34406 0.00070009539 -0.0011592722 -0.00060086243 0.0038604208 -389.34406 0 Loop time of 0.31686 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341498715 -389.344064109 -389.344064109 Force two-norm initial, final = 0.498932 2.05073e-05 Force max component initial, final = 0.406026 5.42014e-06 Final line search alpha, max atom move = 1 5.42014e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26075 | 0.26075 | 0.26075 | 0.0 | 82.29 Neigh | 0.014457 | 0.014457 | 0.014457 | 0.0 | 4.56 Comm | 0.010219 | 0.010219 | 0.010219 | 0.0 | 3.23 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.13 Other | | 0.03097 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 316359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316359 -389.25619 -389.25619 250.90255 132.53554 76.998496 543.17362 -389.25619 0 316400 -389.26064 -389.26064 12.626635 7.2469117 -0.55045549 31.183448 -389.26064 0 316500 -389.26081 -389.26081 0.55704959 0.39904732 1.317518 -0.04541656 -389.26081 0 316600 -389.26081 -389.26081 -0.2899834 -0.95756878 0.29619406 -0.20857547 -389.26081 0 316700 -389.26081 -389.26081 -0.34077019 -0.5845395 -0.21758342 -0.22018766 -389.26081 0 316800 -389.26081 -389.26081 0.0064488043 -0.007580691 0.0028982243 0.024028879 -389.26081 0 316900 -389.26081 -389.26081 0.0025732765 0.004568273 0.0050687179 -0.0019171615 -389.26081 0 316934 -389.26081 -389.26081 -8.1805737e-06 7.5640066e-06 -5.2012713e-05 1.9906985e-05 -389.26081 0 Loop time of 0.536604 on 1 procs for 575 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 = -389.256192771 -389.260812845 -389.260812845 Force two-norm initial, final = 0.720153 1.85079e-07 Force max component initial, final = 0.645147 6.17923e-08 Final line search alpha, max atom move = 1 6.17923e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43864 | 0.43864 | 0.43864 | 0.0 | 81.74 Neigh | 0.024376 | 0.024376 | 0.024376 | 0.0 | 4.54 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 2.66 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.11 Other | | 0.05862 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 316934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316934 -389.15186 -389.15186 336.40992 164.57952 122.95875 721.69148 -389.15186 0 317000 -389.15875 -389.15875 8.6144014 7.1800511 4.6639029 13.99925 -389.15875 0 317100 -389.15895 -389.15895 17.21796 21.94826 13.688866 16.016755 -389.15895 0 317200 -389.15896 -389.15896 -0.35354333 -0.47065268 -0.68375019 0.093772877 -389.15896 0 317300 -389.15896 -389.15896 -0.00065622189 -0.1459492 0.33356399 -0.18958346 -389.15896 0 317400 -389.15896 -389.15896 0.0012218181 0.0016586163 0.0017506558 0.00025618213 -389.15896 0 317500 -389.15896 -389.15896 9.2762484e-05 0.00038409568 -8.2531882e-05 -2.3276349e-05 -389.15896 0 317531 -389.15896 -389.15896 -2.8746262e-05 2.3938536e-05 -3.8429359e-05 -7.1747964e-05 -389.15896 0 Loop time of 0.632263 on 1 procs for 597 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 = -389.151858689 -389.158958467 -389.158958467 Force two-norm initial, final = 0.945343 1.72535e-07 Force max component initial, final = 0.857447 8.52386e-08 Final line search alpha, max atom move = 1 8.52386e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47551 | 0.47551 | 0.47551 | 0.0 | 75.21 Neigh | 0.074546 | 0.074546 | 0.074546 | 0.0 | 11.79 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 2.90 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.06312 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 154 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 : 317531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317531 -389.03933 -389.03933 344.23587 158.01902 79.24929 795.43929 -389.03933 0 317600 -389.04747 -389.04747 3.04606 16.979908 -9.8152108 1.9734827 -389.04747 0 317700 -389.0476 -389.0476 7.5921853 8.7083613 15.982047 -1.9138525 -389.0476 0 317800 -389.04762 -389.04762 0.97776807 0.80636125 0.050404089 2.0765389 -389.04762 0 317900 -389.04762 -389.04762 0.014205691 0.31168958 -0.045877425 -0.22319508 -389.04762 0 318000 -389.04762 -389.04762 -0.019049744 0.023228864 -0.076372532 -0.0040055648 -389.04762 0 318100 -389.04762 -389.04762 -0.044056694 -0.0035952206 -0.093852597 -0.034722265 -389.04762 0 318200 -389.04762 -389.04762 -0.02546622 -0.015355361 -0.028117798 -0.032925502 -389.04762 0 318300 -389.04762 -389.04762 0.011309106 0.012422384 0.0094363478 0.012068586 -389.04762 0 318400 -389.04762 -389.04762 2.8104214e-08 -4.2920469e-07 1.23785e-06 -7.2433266e-07 -389.04762 0 318500 -389.04762 -389.04762 -1.6795758e-07 -2.0456826e-07 -1.0316816e-07 -1.9613632e-07 -389.04762 0 318600 -389.04762 -389.04762 -1.0319848e-08 3.9592853e-09 -1.5898951e-08 -1.9019878e-08 -389.04762 0 318643 -389.04762 -389.04762 2.7803911e-09 3.2524785e-09 3.540895e-09 1.5477997e-09 -389.04762 0 Loop time of 0.843931 on 1 procs for 1112 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 = -389.039332265 -389.047623404 -389.047623404 Force two-norm initial, final = 1.02144 1.28346e-11 Force max component initial, final = 0.945506 4.21121e-12 Final line search alpha, max atom move = 1 4.21121e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69836 | 0.69836 | 0.69836 | 0.0 | 82.75 Neigh | 0.033223 | 0.033223 | 0.033223 | 0.0 | 3.94 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 3.18 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.14 Other | | 0.08418 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 318643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318643 -388.92847 -388.92847 408.98691 234.34651 132.67263 859.94159 -388.92847 0 318700 -388.93809 -388.93809 -12.651839 -21.065084 -7.6810774 -9.2093555 -388.93809 0 318800 -388.93862 -388.93862 -17.252544 -5.9198814 -23.888874 -21.948877 -388.93862 0 318900 -388.93864 -388.93864 -1.4841939 -1.9298638 -1.5633379 -0.95938018 -388.93864 0 319000 -388.93864 -388.93864 -0.092339077 -0.15698896 -0.15091731 0.030889036 -388.93864 0 319100 -388.93864 -388.93864 -0.0027830946 -0.0078346326 -0.014198122 0.013683471 -388.93864 0 319200 -388.93864 -388.93864 -0.00013457263 -0.00056574562 -0.00041603953 0.00057806724 -388.93864 0 319300 -388.93864 -388.93864 -7.1624589e-10 -2.6927793e-06 -1.1573064e-06 3.847937e-06 -388.93864 0 319400 -388.93864 -388.93864 -4.7569295e-08 2.0649283e-08 -1.6228409e-07 -1.0730805e-09 -388.93864 0 319427 -388.93864 -388.93864 -4.0662646e-09 -4.1882837e-10 8.3729903e-08 -9.5509868e-08 -388.93864 0 Loop time of 0.730485 on 1 procs for 784 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 = -388.928470869 -388.938636104 -388.938636104 Force two-norm initial, final = 1.1204 1.5786e-10 Force max component initial, final = 1.02273 1.13577e-10 Final line search alpha, max atom move = 1 1.13577e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57722 | 0.57722 | 0.57722 | 0.0 | 79.02 Neigh | 0.066133 | 0.066133 | 0.066133 | 0.0 | 9.05 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.85 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.0654 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319427 -388.83496 -388.83496 433.14113 326.19194 113.38372 859.84774 -388.83496 0 319500 -388.84587 -388.84587 -7.6073706 0.29143879 -2.3879364 -20.725614 -388.84587 0 319600 -388.84627 -388.84627 8.0399988 5.9655542 14.363562 3.7908805 -388.84627 0 319700 -388.84628 -388.84628 0.2882943 -0.13692582 0.30091347 0.70089526 -388.84628 0 319800 -388.84628 -388.84628 -0.0055221268 -0.041657296 0.092588632 -0.067497716 -388.84628 0 319900 -388.84628 -388.84628 0.0024956886 0.0030339588 0.0026423869 0.00181072 -388.84628 0 320000 -388.84628 -388.84628 1.3588276e-05 1.0495292e-05 1.4428274e-05 1.5841262e-05 -388.84628 0 320100 -388.84628 -388.84628 2.5809875e-08 -3.2592204e-07 1.9984801e-07 2.0350365e-07 -388.84628 0 320200 -388.84628 -388.84628 -1.5181504e-08 -1.0249653e-08 -9.7164258e-09 -2.5578433e-08 -388.84628 0 320286 -388.84628 -388.84628 3.3070785e-09 -2.360159e-10 4.5352468e-09 5.6220045e-09 -388.84628 0 Loop time of 0.884973 on 1 procs for 859 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 = -388.834960179 -388.846278339 -388.846278339 Force two-norm initial, final = 1.14359 1.46249e-11 Force max component initial, final = 1.02343 6.69143e-12 Final line search alpha, max atom move = 1 6.69143e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67064 | 0.67064 | 0.67064 | 0.0 | 75.78 Neigh | 0.083009 | 0.083009 | 0.083009 | 0.0 | 9.38 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 4.13 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.09384 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320286 -388.76416 -388.76416 248.2759 162.39025 5.1753401 577.26211 -388.76416 0 320300 -388.76886 -388.76886 258.82524 185.9095 281.073 309.49321 -388.76886 0 320400 -388.77033 -388.77033 0.24354947 -0.49787985 0.98105641 0.24747185 -388.77033 0 320500 -388.77037 -388.77037 -0.43229122 0.30043098 -0.63554655 -0.9617581 -388.77037 0 320600 -388.77037 -388.77037 -0.84685975 -1.0496437 -1.2805481 -0.21038744 -388.77037 0 320700 -388.77037 -388.77037 -0.0016624704 0.18074349 -0.0099390834 -0.17579182 -388.77037 0 320800 -388.77037 -388.77037 -0.035098689 -0.036285715 -0.041113237 -0.027897114 -388.77037 0 320900 -388.77037 -388.77037 -0.00025798093 0.0010579817 -0.00057159486 -0.0012603296 -388.77037 0 321000 -388.77037 -388.77037 -7.4798279e-05 -7.407756e-05 -7.911592e-05 -7.1201358e-05 -388.77037 0 321100 -388.77037 -388.77037 -1.4343437e-08 -4.1449257e-07 2.6991366e-07 1.015486e-07 -388.77037 0 321200 -388.77037 -388.77037 -3.3093421e-09 -2.2643147e-09 -2.6846971e-09 -4.9790144e-09 -388.77037 0 321282 -388.77037 -388.77037 -4.5772299e-10 -9.5498958e-10 -1.3038275e-12 -4.1687555e-10 -388.77037 0 Loop time of 0.753749 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 = -388.764161756 -388.770366735 -388.770366735 Force two-norm initial, final = 0.750077 2.10741e-12 Force max component initial, final = 0.687739 1.13842e-12 Final line search alpha, max atom move = 1 1.13842e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61191 | 0.61191 | 0.61191 | 0.0 | 81.18 Neigh | 0.043568 | 0.043568 | 0.043568 | 0.0 | 5.78 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 3.24 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.13 Other | | 0.07269 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 115 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321282 -388.70457 -388.70457 226.77406 174.96826 21.022645 484.33126 -388.70457 0 321300 -388.70908 -388.70908 -102.19078 -170.55705 -165.78055 29.765268 -388.70908 0 321400 -388.71001 -388.71001 2.5104171 2.6090826 2.43254 2.4896286 -388.71001 0 321500 -388.71002 -388.71002 -0.51263736 -0.61741171 -0.19356626 -0.72693411 -388.71002 0 321600 -388.71002 -388.71002 0.0043035913 0.010785807 -0.0172634 0.019388367 -388.71002 0 321700 -388.71002 -388.71002 -0.042080257 -0.036871877 -0.039755778 -0.049613115 -388.71002 0 321800 -388.71002 -388.71002 0.0087725693 0.0087476003 0.0082092827 0.0093608248 -388.71002 0 321900 -388.71002 -388.71002 -0.00053145958 -0.00061697036 -0.00060311798 -0.0003742904 -388.71002 0 322000 -388.71002 -388.71002 -0.00020285213 -0.00045474482 -2.8032048e-05 -0.00012577951 -388.71002 0 322056 -388.71002 -388.71002 -2.3692992e-07 1.6666765e-06 -5.4499539e-07 -1.8324709e-06 -388.71002 0 Loop time of 0.985377 on 1 procs for 774 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704571861 -388.710018743 -388.710018743 Force two-norm initial, final = 0.644732 9.74561e-09 Force max component initial, final = 0.577379 2.18425e-09 Final line search alpha, max atom move = 1 2.18425e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79804 | 0.79804 | 0.79804 | 0.0 | 80.99 Neigh | 0.033246 | 0.033246 | 0.033246 | 0.0 | 3.37 Comm | 0.019154 | 0.019154 | 0.019154 | 0.0 | 1.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.08 Other | | 0.134 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 322056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322056 -388.66163 -388.66163 194.71241 199.92284 14.12737 370.08702 -388.66163 0 322100 -388.66581 -388.66581 -111.65486 -68.045218 -144.46262 -122.45675 -388.66581 0 322200 -388.66622 -388.66622 -3.250813 7.5060572 -9.5269838 -7.7315124 -388.66622 0 322300 -388.66624 -388.66624 -5.6317575 0.19701494 -8.0397234 -9.0525642 -388.66624 0 322400 -388.66624 -388.66624 -0.11857488 -0.18480195 0.01890964 -0.18983232 -388.66624 0 322500 -388.66624 -388.66624 -0.00098819615 -0.00039342337 0.0014525295 -0.0040236946 -388.66624 0 322600 -388.66624 -388.66624 -0.00038067955 -0.00037876263 -0.00038398618 -0.00037928984 -388.66624 0 322700 -388.66624 -388.66624 -1.1678324e-05 -2.4352723e-05 5.7608683e-06 -1.6443117e-05 -388.66624 0 322800 -388.66624 -388.66624 -1.815406e-08 4.5824918e-09 -2.5159802e-08 -3.3884871e-08 -388.66624 0 322900 -388.66624 -388.66624 -9.5086185e-09 5.0876408e-09 -2.3434163e-08 -1.0179333e-08 -388.66624 0 323000 -388.66624 -388.66624 3.0515231e-08 2.8214901e-08 3.7470833e-08 2.5859959e-08 -388.66624 0 323100 -388.66624 -388.66624 -1.9092444e-10 -4.3972669e-09 -2.046045e-09 5.8705386e-09 -388.66624 0 323172 -388.66624 -388.66624 1.7566618e-09 6.8559575e-10 9.7826325e-10 3.6061265e-09 -388.66624 0 Loop time of 1.12017 on 1 procs for 1116 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 = -388.661633365 -388.666243859 -388.666243859 Force two-norm initial, final = 0.52576 7.1313e-12 Force max component initial, final = 0.441471 4.30105e-12 Final line search alpha, max atom move = 1 4.30105e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92814 | 0.92814 | 0.92814 | 0.0 | 82.86 Neigh | 0.053209 | 0.053209 | 0.053209 | 0.0 | 4.75 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.70 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.11 Other | | 0.1071 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323172 -388.63584 -388.63584 194.4515 305.99486 4.9019667 272.45768 -388.63584 0 323200 -388.63839 -388.63839 -2.3213101 2.3249166 -32.754607 23.465761 -388.63839 0 323300 -388.63921 -388.63921 2.7794811 1.9705566 3.5318599 2.8360267 -388.63921 0 323400 -388.63922 -388.63922 -1.5381247 -4.5255876 -0.21680685 0.12802026 -388.63922 0 323500 -388.63923 -388.63923 0.1226468 0.1179348 0.14668784 0.10331777 -388.63923 0 323600 -388.63923 -388.63923 0.013066976 0.076352783 -0.10505309 0.067901233 -388.63923 0 323700 -388.63923 -388.63923 -4.7402718e-06 0.00021934842 -2.3332643e-05 -0.00021023659 -388.63923 0 323800 -388.63923 -388.63923 -2.6421663e-07 9.4620038e-06 -2.3192738e-06 -7.9353799e-06 -388.63923 0 323863 -388.63923 -388.63923 -7.4837283e-06 -6.3463086e-06 -8.6205157e-06 -7.4843607e-06 -388.63923 0 Loop time of 0.698323 on 1 procs for 691 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 = -388.635842864 -388.639225905 -388.639225905 Force two-norm initial, final = 0.503879 1.56143e-08 Force max component initial, final = 0.365268 1.02994e-08 Final line search alpha, max atom move = 1 1.02994e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57023 | 0.57023 | 0.57023 | 0.0 | 81.66 Neigh | 0.042139 | 0.042139 | 0.042139 | 0.0 | 6.03 Comm | 0.021107 | 0.021107 | 0.021107 | 0.0 | 3.02 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.11 Other | | 0.06391 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323863 -388.62645 -388.62645 223.37344 314.96253 18.439404 336.71838 -388.62645 0 323900 -388.62862 -388.62862 -18.679236 -14.986079 -62.051303 20.999674 -388.62862 0 324000 -388.62906 -388.62906 -8.5157802 0.55598075 -13.431456 -12.671866 -388.62906 0 324100 -388.62906 -388.62906 0.53284498 0.35388003 0.71513054 0.52952438 -388.62906 0 324200 -388.62907 -388.62907 -1.7695398 -1.7288141 -1.5260299 -2.0537754 -388.62907 0 324300 -388.62907 -388.62907 1.1241058 2.1820285 0.48453836 0.70575065 -388.62907 0 324400 -388.62907 -388.62907 0.072547098 0.086949661 0.059744729 0.070946905 -388.62907 0 324500 -388.62907 -388.62907 0.064437905 0.062142342 0.068592555 0.062578816 -388.62907 0 324600 -388.62907 -388.62907 -0.22142821 -0.23205668 -0.21687819 -0.21534977 -388.62907 0 324700 -388.62907 -388.62907 -0.00040662635 -0.00048449288 -5.5125417e-07 -0.00073483493 -388.62907 0 324800 -388.62907 -388.62907 0.00028011402 0.00028459632 0.00057638873 -2.0642991e-05 -388.62907 0 324900 -388.62907 -388.62907 -2.4944073e-07 -8.3162039e-06 -6.3713551e-07 8.2050172e-06 -388.62907 0 324982 -388.62907 -388.62907 3.5744957e-07 3.5599055e-07 4.2915743e-07 2.8720073e-07 -388.62907 0 Loop time of 1.13316 on 1 procs for 1119 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 = -388.626447326 -388.629065529 -388.629065529 Force two-norm initial, final = 0.559508 7.67485e-10 Force max component initial, final = 0.40219 5.13023e-10 Final line search alpha, max atom move = 1 5.13023e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92601 | 0.92601 | 0.92601 | 0.0 | 81.72 Neigh | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.04 Comm | 0.045591 | 0.045591 | 0.045591 | 0.0 | 4.02 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.11 Other | | 0.1369 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 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 : 324982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324982 -388.62582 -388.62582 83.752778 54.443472 -2.030344 198.84521 -388.62582 0 325000 -388.62621 -388.62621 5.5800896 6.4903228 7.6929981 2.5569478 -388.62621 0 325100 -388.62647 -388.62647 -6.0172839 -8.144005 -7.7915472 -2.1162996 -388.62647 0 325200 -388.62648 -388.62648 -0.50610041 -0.61711146 -0.046724142 -0.85446562 -388.62648 0 325300 -388.62648 -388.62648 -0.045334752 -0.041288962 -0.1506028 0.055887504 -388.62648 0 325400 -388.62648 -388.62648 0.063630831 -0.048006478 0.66021299 -0.42131402 -388.62648 0 325500 -388.62648 -388.62648 0.02070661 -0.0086083529 0.011533346 0.059194838 -388.62648 0 325600 -388.62648 -388.62648 0.029190649 -0.011782525 0.0035435594 0.095810913 -388.62648 0 325700 -388.62648 -388.62648 -0.0032688979 -0.0018491609 -0.0078999536 -5.757933e-05 -388.62648 0 325800 -388.62648 -388.62648 -5.5765814e-05 0.00015954604 9.482355e-05 -0.00042166703 -388.62648 0 325900 -388.62648 -388.62648 9.1940427e-07 -3.9336826e-06 1.1379222e-05 -4.6873268e-06 -388.62648 0 326000 -388.62648 -388.62648 -4.1951967e-08 -5.191871e-08 -1.4087074e-08 -5.9850116e-08 -388.62648 0 326100 -388.62648 -388.62648 -5.4902279e-09 -1.0030584e-08 -6.9105504e-09 4.70451e-10 -388.62648 0 326105 -388.62648 -388.62648 1.2790391e-08 1.38609e-09 1.6595527e-08 2.0389555e-08 -388.62648 0 Loop time of 1.13751 on 1 procs for 1123 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62582422 -388.626479022 -388.626479022 Force two-norm initial, final = 0.249223 3.5624e-11 Force max component initial, final = 0.237646 2.43652e-11 Final line search alpha, max atom move = 1 2.43652e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8454 | 0.8454 | 0.8454 | 0.0 | 74.32 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 10.61 Comm | 0.041832 | 0.041832 | 0.041832 | 0.0 | 3.68 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.09 Other | | 0.1283 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326105 -388.62768 -388.62768 35.325709 -4.3701203 -0.32016267 110.66741 -388.62768 0 326200 -388.62778 -388.62778 0.17107888 0.14226495 0.17719256 0.19377913 -388.62778 0 326300 -388.62778 -388.62778 -0.10279713 -0.092750717 -0.057304479 -0.1583362 -388.62778 0 326400 -388.62778 -388.62778 -0.25667446 -0.27386323 -0.25599938 -0.24016076 -388.62778 0 326500 -388.62778 -388.62778 -0.0047264219 -0.0015253498 -0.0056174022 -0.0070365136 -388.62778 0 326600 -388.62778 -388.62778 -0.010682608 -0.0066488654 -0.011573036 -0.013825922 -388.62778 0 326700 -388.62778 -388.62778 -0.0008875247 -0.00074190893 -0.00079971693 -0.0011209482 -388.62778 0 326800 -388.62778 -388.62778 -2.4132388e-05 3.3786292e-05 -3.4891371e-05 -7.1292085e-05 -388.62778 0 326807 -388.62778 -388.62778 4.4301367e-06 2.3673033e-05 6.8891333e-06 -1.7271756e-05 -388.62778 0 Loop time of 0.804968 on 1 procs for 702 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627676766 -388.6277837 -388.6277837 Force two-norm initial, final = 0.133067 4.92157e-08 Force max component initial, final = 0.132301 2.83058e-08 Final line search alpha, max atom move = 1 2.83058e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66706 | 0.66706 | 0.66706 | 0.0 | 82.87 Neigh | 0.020544 | 0.020544 | 0.020544 | 0.0 | 2.55 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 3.43 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.08 Other | | 0.08902 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 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 : 326807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326807 -388.63218 -388.63218 -8.6844728 -63.626447 4.0839748 33.489054 -388.63218 0 326900 -388.63239 -388.63239 1.6100781 1.1879384 2.4856799 1.1566161 -388.63239 0 327000 -388.6324 -388.6324 -0.012906145 -0.042812084 0.036811133 -0.032717484 -388.6324 0 327100 -388.6324 -388.6324 0.015034713 0.094106833 -0.059360002 0.010357306 -388.6324 0 327200 -388.6324 -388.6324 2.5177277e-05 -0.00021004884 0.00043957069 -0.00015399002 -388.6324 0 327300 -388.6324 -388.6324 8.6154518e-07 -2.1385136e-05 2.7150312e-05 -3.1805399e-06 -388.6324 0 327400 -388.6324 -388.6324 -4.8097344e-08 3.9585379e-07 -1.3302666e-06 7.9012075e-07 -388.6324 0 327500 -388.6324 -388.6324 -2.6820756e-08 -3.8489176e-08 -1.0719248e-08 -3.1253843e-08 -388.6324 0 327573 -388.6324 -388.6324 -2.6342258e-09 -1.9681753e-09 -4.2998002e-09 -1.6347021e-09 -388.6324 0 Loop time of 0.900368 on 1 procs for 766 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63218134 -388.63239571 -388.63239571 Force two-norm initial, final = 0.0952878 7.09661e-12 Force max component initial, final = 0.0760745 5.14005e-12 Final line search alpha, max atom move = 1 5.14005e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74009 | 0.74009 | 0.74009 | 0.0 | 82.20 Neigh | 0.040951 | 0.040951 | 0.040951 | 0.0 | 4.55 Comm | 0.03203 | 0.03203 | 0.03203 | 0.0 | 3.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.0864 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 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 : 327573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327573 -388.64573 -388.64573 -176.70516 -354.58821 12.547442 -188.07472 -388.64573 0 327600 -388.64827 -388.64827 66.16172 82.255189 175.50854 -59.278565 -388.64827 0 327700 -388.65131 -388.65131 -61.698168 -154.29315 -11.682673 -19.118682 -388.65131 0 327800 -388.65181 -388.65181 -1.111402 -1.662871 0.85640957 -2.5277446 -388.65181 0 327900 -388.65183 -388.65183 1.8398218 1.3520262 3.4842994 0.68313972 -388.65183 0 328000 -388.65183 -388.65183 0.10506593 -0.27244246 1.264026 -0.67638578 -388.65183 0 328100 -388.65183 -388.65183 -0.00082540271 -0.0019796676 -0.010047491 0.00955095 -388.65183 0 328200 -388.65183 -388.65183 0.0036771949 0.0038097654 0.0051982879 0.0020235315 -388.65183 0 328300 -388.65183 -388.65183 -0.0003313607 0.00182371 3.6627369e-05 -0.0028544195 -388.65183 0 328400 -388.65183 -388.65183 -4.5390326e-06 -4.6397223e-06 -4.5918305e-06 -4.3855452e-06 -388.65183 0 328500 -388.65183 -388.65183 1.6948383e-07 3.0233341e-07 -1.7136598e-07 3.7748407e-07 -388.65183 0 328600 -388.65183 -388.65183 -1.3725524e-07 -1.7955018e-07 -9.8108299e-08 -1.3410726e-07 -388.65183 0 328700 -388.65183 -388.65183 7.7370636e-08 9.9933364e-08 8.3204591e-08 4.8973952e-08 -388.65183 0 328800 -388.65183 -388.65183 8.8905077e-09 1.6792562e-08 -1.3729594e-08 2.3608555e-08 -388.65183 0 328868 -388.65183 -388.65183 1.6722883e-09 4.1493749e-09 1.137425e-10 7.537475e-10 -388.65183 0 Loop time of 1.14123 on 1 procs for 1295 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 = -388.6457281 -388.65182916 -388.65182916 Force two-norm initial, final = 0.490047 6.28509e-12 Force max component initial, final = 0.423899 4.95428e-12 Final line search alpha, max atom move = 1 4.95428e-12 Iterations, force evaluations = 1295 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9506 | 0.9506 | 0.9506 | 0.0 | 83.30 Neigh | 0.058937 | 0.058937 | 0.058937 | 0.0 | 5.16 Comm | 0.032855 | 0.032855 | 0.032855 | 0.0 | 2.88 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.11 Other | | 0.0973 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 170 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 : 328868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328868 -388.68731 -388.68731 -162.99198 -206.00609 -13.306373 -269.66348 -388.68731 0 328900 -388.69095 -388.69095 -46.250734 -43.532532 -33.506926 -61.712742 -388.69095 0 329000 -388.69194 -388.69194 5.9052286 8.6042907 9.0540651 0.057329888 -388.69194 0 329100 -388.69198 -388.69198 3.2093806 3.8233145 3.7181599 2.0866675 -388.69198 0 329200 -388.69198 -388.69198 0.0051574532 0.836108 -0.47388634 -0.3467493 -388.69198 0 329300 -388.69198 -388.69198 0.019546593 0.022377253 0.016847504 0.019415021 -388.69198 0 329400 -388.69198 -388.69198 0.0031542515 0.0035844088 0.0029215746 0.0029567713 -388.69198 0 329500 -388.69198 -388.69198 0.00013674163 0.00016869336 0.0001252695 0.00011626202 -388.69198 0 329600 -388.69198 -388.69198 -3.7659186e-08 1.8974181e-07 -6.2758971e-07 3.2487034e-07 -388.69198 0 329700 -388.69198 -388.69198 8.1900014e-10 1.2181384e-09 7.2556209e-10 5.1329993e-10 -388.69198 0 329800 -388.69198 -388.69198 1.6146483e-09 -2.6120189e-10 4.5532035e-10 4.6498264e-09 -388.69198 0 329815 -388.69198 -388.69198 -8.1359407e-10 2.7233505e-09 -1.7353504e-09 -3.4287823e-09 -388.69198 0 Loop time of 0.711225 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687313526 -388.691978568 -388.691978568 Force two-norm initial, final = 0.42529 6.2262e-12 Force max component initial, final = 0.321911 4.0939e-12 Final line search alpha, max atom move = 1 4.0939e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56957 | 0.56957 | 0.56957 | 0.0 | 80.08 Neigh | 0.047931 | 0.047931 | 0.047931 | 0.0 | 6.74 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.33 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.13 Other | | 0.0689 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329815 -388.74481 -388.74481 -166.6826 -140.03589 -22.092758 -337.91915 -388.74481 0 329900 -388.74948 -388.74948 -75.017626 -78.527457 -87.504379 -59.021041 -388.74948 0 330000 -388.74962 -388.74962 0.0098054075 -0.84136435 -0.1788456 1.0496262 -388.74962 0 330100 -388.74962 -388.74962 0.92956629 0.6230354 0.98775315 1.1779103 -388.74962 0 330200 -388.74962 -388.74962 -0.030927903 -0.075372224 -0.098628821 0.081217337 -388.74962 0 330282 -388.74962 -388.74962 -0.0016891838 -0.0017718879 -0.0018337704 -0.0014618931 -388.74962 0 Loop time of 0.414869 on 1 procs for 467 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744808342 -388.749620877 -388.749620877 Force two-norm initial, final = 0.464624 3.65025e-06 Force max component initial, final = 0.403081 2.18572e-06 Final line search alpha, max atom move = 1 2.18572e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3132 | 0.3132 | 0.3132 | 0.0 | 75.49 Neigh | 0.043803 | 0.043803 | 0.043803 | 0.0 | 10.56 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 3.07 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Other | | 0.04465 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 330282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330282 -388.81776 -388.81776 -190.23024 -133.5131 -19.606726 -417.5709 -388.81776 0 330300 -388.82201 -388.82201 36.711672 4.1689841 72.298799 33.667232 -388.82201 0 330400 -388.82301 -388.82301 -3.9262912 8.2178913 -16.308239 -3.6885259 -388.82301 0 330500 -388.82303 -388.82303 2.1347578 2.1025738 2.0950031 2.2066965 -388.82303 0 330600 -388.82303 -388.82303 -0.059642135 -0.61649938 0.24014319 0.19742978 -388.82303 0 330700 -388.82303 -388.82303 -0.064574309 -0.052756921 -0.02588798 -0.11507803 -388.82303 0 330800 -388.82303 -388.82303 -0.014597677 0.064024693 -0.096355588 -0.011462136 -388.82303 0 330900 -388.82303 -388.82303 -0.004114592 -0.025335092 0.013770059 -0.00077874354 -388.82303 0 331000 -388.82303 -388.82303 -0.00024264847 -0.0063711258 -0.0057083836 0.011351564 -388.82303 0 331042 -388.82303 -388.82303 6.4947877e-06 2.2430892e-05 -3.9228564e-06 9.7632785e-07 -388.82303 0 Loop time of 0.612216 on 1 procs for 760 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 = -388.817761487 -388.823034608 -388.823034608 Force two-norm initial, final = 0.556353 5.04053e-07 Force max component initial, final = 0.497786 1.09352e-07 Final line search alpha, max atom move = 1 1.09352e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50498 | 0.50498 | 0.50498 | 0.0 | 82.48 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 4.87 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 3.08 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.12 Other | | 0.05765 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 331042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331042 -388.90403 -388.90403 -304.67169 -269.80399 -108.28115 -535.92995 -388.90403 0 331100 -388.91058 -388.91058 19.492953 19.026423 47.910054 -8.45762 -388.91058 0 331200 -388.91082 -388.91082 1.9456332 1.5196524 3.2955708 1.0216762 -388.91082 0 331300 -388.91084 -388.91084 -3.3354411 -1.8490419 -2.5037292 -5.6535521 -388.91084 0 331400 -388.91084 -388.91084 -3.1426141 -2.7092944 -3.3735367 -3.3450112 -388.91084 0 331500 -388.91084 -388.91084 0.40005503 0.33748359 0.35858193 0.50409957 -388.91084 0 331596 -388.91084 -388.91084 0.0030756044 0.011599794 -0.024517396 0.022144415 -388.91084 0 Loop time of 0.647612 on 1 procs for 554 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904031037 -388.910837869 -388.910837869 Force two-norm initial, final = 0.763463 4.19992e-05 Force max component initial, final = 0.638522 2.91893e-05 Final line search alpha, max atom move = 1 2.91893e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48172 | 0.48172 | 0.48172 | 0.0 | 74.38 Neigh | 0.074932 | 0.074932 | 0.074932 | 0.0 | 11.57 Comm | 0.031247 | 0.031247 | 0.031247 | 0.0 | 4.82 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.05904 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 331596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331596 -389.00517 -389.00517 -423.45641 -336.77082 -154.53532 -779.06309 -389.00517 0 331600 -389.00854 -389.00854 -783.34689 -939.19664 -1390.3132 -20.530886 -389.00854 0 331700 -389.01644 -389.01644 5.3501499 4.3646721 6.7456982 4.9400793 -389.01644 0 331800 -389.01652 -389.01652 0.28973382 2.9068634 -0.41871175 -1.6189502 -389.01652 0 331900 -389.01652 -389.01652 0.37443756 2.7139984 0.64559767 -2.2362834 -389.01652 0 332000 -389.01652 -389.01652 0.014492095 0.011948256 0.031323855 0.00020417426 -389.01652 0 332100 -389.01652 -389.01652 -0.00056017185 -0.00050939136 -0.0010532252 -0.00011789896 -389.01652 0 332200 -389.01652 -389.01652 3.9993081e-06 2.7930228e-06 1.6424424e-05 -7.2195227e-06 -389.01652 0 332220 -389.01652 -389.01652 -3.3062524e-07 -9.2870892e-07 -8.844382e-07 8.212714e-07 -389.01652 0 Loop time of 0.792607 on 1 procs for 624 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005165009 -389.016523465 -389.016523465 Force two-norm initial, final = 1.06416 1.28959e-08 Force max component initial, final = 0.927595 3.22605e-09 Final line search alpha, max atom move = 1 3.22605e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62335 | 0.62335 | 0.62335 | 0.0 | 78.65 Neigh | 0.021255 | 0.021255 | 0.021255 | 0.0 | 2.68 Comm | 0.027374 | 0.027374 | 0.027374 | 0.0 | 3.45 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.1199 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 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 : 332220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332220 -389.12598 -389.12598 -385.24562 -217.26177 -103.54102 -834.93407 -389.12598 0 332300 -389.1357 -389.1357 30.364806 8.0767547 58.813228 24.204437 -389.1357 0 332400 -389.13584 -389.13584 -2.5173974 -2.5725334 -2.4289525 -2.5507062 -389.13584 0 332500 -389.13585 -389.13585 0.045479689 0.023952489 0.049440845 0.063045733 -389.13585 0 332600 -389.13585 -389.13585 -0.23551677 -0.36719361 -0.4759824 0.1366257 -389.13585 0 332700 -389.13585 -389.13585 -0.081734692 -0.2728885 0.15983146 -0.13214704 -389.13585 0 332800 -389.13585 -389.13585 -0.072882701 -0.066708969 -0.066369918 -0.085569214 -389.13585 0 332900 -389.13585 -389.13585 -0.022326311 -0.042656252 -0.024807063 0.00048438296 -389.13585 0 333000 -389.13585 -389.13585 2.2551738e-05 0.00016140553 0.00040830203 -0.00050205235 -389.13585 0 333100 -389.13585 -389.13585 -1.3919567e-05 4.6882435e-05 2.5321025e-05 -0.00011396216 -389.13585 0 333200 -389.13585 -389.13585 -1.1639744e-07 7.9740743e-08 -5.9018649e-08 -3.6991442e-07 -389.13585 0 333247 -389.13585 -389.13585 1.0716455e-08 -1.1340796e-08 2.7684721e-09 4.0721688e-08 -389.13585 0 Loop time of 1.5402 on 1 procs for 1027 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 = -389.125982311 -389.135853903 -389.135853903 Force two-norm initial, final = 1.07539 7.54421e-11 Force max component initial, final = 0.993182 4.84508e-11 Final line search alpha, max atom move = 1 4.84508e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 82.49 Neigh | 0.06809 | 0.06809 | 0.06809 | 0.0 | 4.42 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 3.05 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.07 Other | | 0.1533 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 119 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 : 333247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333247 -389.24529 -389.24529 -327.75894 -139.79617 -115.03614 -728.44451 -389.24529 0 333300 -389.25278 -389.25278 0.34453436 10.029362 4.557507 -13.553266 -389.25278 0 333400 -389.25315 -389.25315 -1.5070657 -1.9199397 -3.069597 0.46833973 -389.25315 0 333500 -389.25316 -389.25316 0.036613253 0.026780706 1.0634322 -0.98037317 -389.25316 0 333600 -389.25316 -389.25316 0.25276975 0.18587529 0.12999855 0.44243541 -389.25316 0 333700 -389.25316 -389.25316 -0.11677054 -0.1318411 -0.10392855 -0.11454197 -389.25316 0 333800 -389.25316 -389.25316 0.00015851693 -0.0016810964 0.00090127159 0.0012553756 -389.25316 0 333900 -389.25316 -389.25316 4.0385454e-07 1.9462562e-06 -7.2705595e-08 -6.6198698e-07 -389.25316 0 334000 -389.25316 -389.25316 -8.5802163e-10 2.2203393e-07 2.3839671e-07 -4.6300471e-07 -389.25316 0 334100 -389.25316 -389.25316 -8.0862564e-09 4.6426395e-09 6.7487588e-08 -9.6388996e-08 -389.25316 0 334200 -389.25316 -389.25316 -1.551706e-08 -1.638233e-08 -1.4596577e-08 -1.5572272e-08 -389.25316 0 334284 -389.25316 -389.25316 -6.5472492e-09 -2.5769499e-09 -1.5269646e-08 -1.7951523e-09 -389.25316 0 Loop time of 1.04075 on 1 procs for 1037 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 = -389.245293562 -389.253158028 -389.253158028 Force two-norm initial, final = 0.938131 2.645e-11 Force max component initial, final = 0.865934 1.8143e-11 Final line search alpha, max atom move = 1 1.8143e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87421 | 0.87421 | 0.87421 | 0.0 | 84.00 Neigh | 0.05422 | 0.05422 | 0.05422 | 0.0 | 5.21 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.24 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.09 Other | | 0.0879 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334284 -389.35194 -389.35194 -251.81114 -81.399805 -104.19226 -569.84136 -389.35194 0 334300 -389.35678 -389.35678 177.26201 229.69192 189.09867 112.99544 -389.35678 0 334400 -389.3574 -389.3574 8.0955798 6.3928248 18.145347 -0.25143258 -389.3574 0 334500 -389.35743 -389.35743 4.1857354 -3.9525678 1.0854821 15.424292 -389.35743 0 334600 -389.35744 -389.35744 -1.0731694 -1.7185028 -0.66181425 -0.83919112 -389.35744 0 334700 -389.35744 -389.35744 -0.067900368 -0.073890501 -0.0496628 -0.080147801 -389.35744 0 334746 -389.35744 -389.35744 -0.014903176 -0.014661025 -0.017154567 -0.012893937 -389.35744 0 Loop time of 0.476968 on 1 procs for 462 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 = -389.351942259 -389.357441991 -389.357441991 Force two-norm initial, final = 0.740308 3.44625e-05 Force max component initial, final = 0.677047 2.03751e-05 Final line search alpha, max atom move = 1 2.03751e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39442 | 0.39442 | 0.39442 | 0.0 | 82.69 Neigh | 0.038422 | 0.038422 | 0.038422 | 0.0 | 8.06 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.59 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.03122 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334746 -389.43682 -389.43682 -185.63706 -50.770129 -96.018856 -410.12221 -389.43682 0 334800 -389.44021 -389.44021 -32.274268 -19.666573 -22.433716 -54.722515 -389.44021 0 334900 -389.44029 -389.44029 5.420257 10.316296 3.5943674 2.3501071 -389.44029 0 335000 -389.44031 -389.44031 5.3923469 4.7159863 4.9636365 6.4974179 -389.44031 0 335100 -389.44032 -389.44032 -0.051662007 -0.02571552 -0.088967501 -0.040302999 -389.44032 0 335200 -389.44032 -389.44032 -0.0020989514 0.00020911664 -0.0040571179 -0.0024488529 -389.44032 0 335300 -389.44032 -389.44032 4.8102688e-05 -0.018559136 0.0033277034 0.015375741 -389.44032 0 335400 -389.44032 -389.44032 1.1946807e-05 1.4368098e-05 -8.5957815e-06 3.0068105e-05 -389.44032 0 335452 -389.44032 -389.44032 3.8937445e-09 -3.1523586e-07 8.8351427e-08 2.3856566e-07 -389.44032 0 Loop time of 0.535604 on 1 procs for 706 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 = -389.436820045 -389.440319703 -389.440319703 Force two-norm initial, final = 0.543756 7.93788e-09 Force max component initial, final = 0.487092 1.92683e-09 Final line search alpha, max atom move = 0.5 9.63413e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41426 | 0.41426 | 0.41426 | 0.0 | 77.34 Neigh | 0.053025 | 0.053025 | 0.053025 | 0.0 | 9.90 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 3.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.13 Other | | 0.04917 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335452 -389.49637 -389.49637 -122.86121 -8.4499136 -110.41269 -249.72103 -389.49637 0 335500 -389.49782 -389.49782 -2.3383787 4.8844152 -1.4559258 -10.443625 -389.49782 0 335600 -389.49786 -389.49786 0.91907723 0.53220644 1.4741501 0.75087513 -389.49786 0 335700 -389.49786 -389.49786 0.35552848 0.52430887 0.44851957 0.093756991 -389.49786 0 335800 -389.49786 -389.49786 1.2367127 1.0676387 1.1503376 1.4921617 -389.49786 0 335900 -389.49786 -389.49786 0.03738426 -0.0010197251 0.1875083 -0.074335791 -389.49786 0 336000 -389.49786 -389.49786 0.022286699 0.067020255 0.03107567 -0.031235829 -389.49786 0 336100 -389.49786 -389.49786 0.021402191 0.014394546 0.032737602 0.017074423 -389.49786 0 336119 -389.49786 -389.49786 -0.0057781936 -0.0087364667 -0.0084218226 -0.00017629146 -389.49786 0 Loop time of 0.534431 on 1 procs for 667 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 = -389.496370134 -389.49785809 -389.49785809 Force two-norm initial, final = 0.352937 1.49687e-05 Force max component initial, final = 0.296495 1.03694e-05 Final line search alpha, max atom move = 1 1.03694e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43787 | 0.43787 | 0.43787 | 0.0 | 81.93 Neigh | 0.019568 | 0.019568 | 0.019568 | 0.0 | 3.66 Comm | 0.031156 | 0.031156 | 0.031156 | 0.0 | 5.83 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.11 Other | | 0.04509 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 336119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336119 -389.52342 -389.52342 -55.072296 57.418262 -43.204641 -179.43051 -389.52342 0 336200 -389.52373 -389.52373 5.7737778 2.5472645 9.1461812 5.6278876 -389.52373 0 336300 -389.52373 -389.52373 -0.00047117776 0.041485846 -0.050228108 0.0073287286 -389.52373 0 336400 -389.52373 -389.52373 -0.054506766 0.025916641 -0.02784971 -0.16158723 -389.52373 0 336500 -389.52373 -389.52373 0.03193365 0.042566635 0.053556191 -0.00032187755 -389.52373 0 336600 -389.52373 -389.52373 7.0678247e-05 0.0034573379 -0.0034406254 0.00019532216 -389.52373 0 336700 -389.52373 -389.52373 1.26678e-05 8.4957469e-06 2.2948215e-05 6.5594375e-06 -389.52373 0 336800 -389.52373 -389.52373 4.987227e-07 5.4340141e-07 4.8079754e-07 4.7196916e-07 -389.52373 0 336814 -389.52373 -389.52373 1.2851345e-07 1.1557715e-07 1.2349004e-07 1.4647314e-07 -389.52373 0 Loop time of 0.589936 on 1 procs for 695 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523422462 -389.523729587 -389.523729587 Force two-norm initial, final = 0.234599 6.91776e-10 Force max component initial, final = 0.213002 1.73899e-10 Final line search alpha, max atom move = 1 1.73899e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51207 | 0.51207 | 0.51207 | 0.0 | 86.80 Neigh | 0.014372 | 0.014372 | 0.014372 | 0.0 | 2.44 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 2.49 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.04803 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 336814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336814 -389.51507 -389.51507 65.326849 82.33816 19.872639 93.769749 -389.51507 0 336900 -389.5154 -389.5154 4.0272952 4.0994803 3.4191719 4.5632333 -389.5154 0 337000 -389.51541 -389.51541 -0.44439442 -0.48378046 -0.62449048 -0.22491232 -389.51541 0 337100 -389.51541 -389.51541 0.068513158 0.06980179 -0.1058897 0.24162739 -389.51541 0 337200 -389.51541 -389.51541 -0.016950846 -0.052689039 -0.0080727155 0.0099092153 -389.51541 0 337252 -389.51541 -389.51541 -0.00059191897 0.001955097 0.00022774846 -0.0039586024 -389.51541 0 Loop time of 0.293014 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515074366 -389.515406977 -389.515406977 Force two-norm initial, final = 0.165428 1.11989e-05 Force max component initial, final = 0.111306 4.69899e-06 Final line search alpha, max atom move = 1 4.69899e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2457 | 0.2457 | 0.2457 | 0.0 | 83.85 Neigh | 0.0094156 | 0.0094156 | 0.0094156 | 0.0 | 3.21 Comm | 0.0092452 | 0.0092452 | 0.0092452 | 0.0 | 3.16 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.14 Other | | 0.02816 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 337252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337252 -389.47835 -389.47835 77.048724 41.345303 43.377268 146.4236 -389.47835 0 337300 -389.47922 -389.47922 4.542418 -0.58463653 9.0523985 5.1594921 -389.47922 0 337400 -389.47923 -389.47923 -0.35837483 -0.095478706 0.068516783 -1.0481626 -389.47923 0 337500 -389.47923 -389.47923 -0.46802983 -0.75091333 -0.059037437 -0.59413871 -389.47923 0 337600 -389.47923 -389.47923 -0.41283535 -0.51910858 0.1046702 -0.82406767 -389.47923 0 337700 -389.47923 -389.47923 0.10827389 0.13643892 0.10697611 0.081406649 -389.47923 0 337800 -389.47923 -389.47923 0.00039287338 0.00046537004 0.00025028085 0.00046296925 -389.47923 0 337809 -389.47923 -389.47923 0.00085286476 0.0011151556 0.00083093456 0.00061250408 -389.47923 0 Loop time of 0.387261 on 1 procs for 557 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 = -389.478349647 -389.479226779 -389.479226779 Force two-norm initial, final = 0.222384 1.93516e-06 Force max component initial, final = 0.173823 1.324e-06 Final line search alpha, max atom move = 1 1.324e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 83.27 Neigh | 0.012255 | 0.012255 | 0.012255 | 0.0 | 3.16 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 3.18 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.13 Other | | 0.03962 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 337809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337809 -389.42134 -389.42134 129.28847 10.7954 79.470526 297.5995 -389.42134 0 337900 -389.42307 -389.42307 -2.3891385 -2.0494045 0.22855756 -5.3465685 -389.42307 0 338000 -389.42308 -389.42308 0.377614 0.33389956 0.60036691 0.19857551 -389.42308 0 338100 -389.42308 -389.42308 0.5151982 0.080106261 0.3791186 1.0863697 -389.42308 0 338200 -389.42308 -389.42308 0.0093713383 0.0056626862 0.034210509 -0.011759181 -389.42308 0 338300 -389.42308 -389.42308 -0.0097287893 -0.0093670075 -0.010036257 -0.0097831034 -389.42308 0 338330 -389.42308 -389.42308 -0.00055346774 -0.001463345 0.00040822961 -0.00060528786 -389.42308 0 Loop time of 0.368568 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421343907 -389.423077299 -389.423077299 Force two-norm initial, final = 0.398771 5.58606e-06 Force max component initial, final = 0.353325 1.73784e-06 Final line search alpha, max atom move = 1 1.73784e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30117 | 0.30117 | 0.30117 | 0.0 | 81.71 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 5.45 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 3.22 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.03489 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 338330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338330 -389.36883 -389.36883 62.777534 -8.44319 -48.485169 245.26096 -389.36883 0 338400 -389.36972 -389.36972 -2.200028 4.3932617 -9.6673791 -1.3259666 -389.36972 0 338500 -389.36973 -389.36973 0.014877384 -0.14352923 -0.13566977 0.32383115 -389.36973 0 338600 -389.36973 -389.36973 -0.16759743 -0.15694639 -0.15925821 -0.18658769 -389.36973 0 338700 -389.36973 -389.36973 0.0063265965 0.14922047 -0.18124331 0.05100263 -389.36973 0 338800 -389.36973 -389.36973 0.0005448265 -0.0003944468 0.0067012366 -0.0046723103 -389.36973 0 338900 -389.36973 -389.36973 -4.5531137e-05 -0.00020858335 -5.7878428e-05 0.00012986836 -389.36973 0 339000 -389.36973 -389.36973 0.00012690865 0.0002125876 0.00013253851 3.5599855e-05 -389.36973 0 339100 -389.36973 -389.36973 -1.0369849e-05 -9.2207451e-06 -1.1783087e-05 -1.0105714e-05 -389.36973 0 339200 -389.36973 -389.36973 6.4756607e-09 1.4492099e-09 8.6839825e-09 9.2937899e-09 -389.36973 0 339211 -389.36973 -389.36973 -1.5470826e-09 8.5051414e-09 -2.0330808e-09 -1.1113308e-08 -389.36973 0 Loop time of 0.598084 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368831715 -389.369731987 -389.369731987 Force two-norm initial, final = 0.316333 2.27988e-11 Force max component initial, final = 0.291239 1.31946e-11 Final line search alpha, max atom move = 1 1.31946e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50097 | 0.50097 | 0.50097 | 0.0 | 83.76 Neigh | 0.018729 | 0.018729 | 0.018729 | 0.0 | 3.13 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 3.15 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.13 Other | | 0.05859 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 339211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339211 -389.29131 -389.29131 192.27504 10.287037 104.66262 461.87545 -389.29131 0 339300 -389.29438 -389.29438 -13.034287 -6.5776436 -22.391811 -10.133408 -389.29438 0 339400 -389.2944 -389.2944 4.9499569 4.4235108 1.2510873 9.1752726 -389.2944 0 339500 -389.2944 -389.2944 0.27144165 0.32657228 0.36028875 0.12746392 -389.2944 0 339600 -389.2944 -389.2944 -0.27867306 -0.21639751 0.68242051 -1.3020422 -389.2944 0 339700 -389.2944 -389.2944 -0.16100479 -0.16310649 -0.12307166 -0.19683621 -389.2944 0 339800 -389.2944 -389.2944 -0.002193309 -0.0011177118 -0.0048144683 -0.00064774691 -389.2944 0 339900 -389.2944 -389.2944 -0.008917509 -0.0074422314 -0.012060846 -0.0072494493 -389.2944 0 340000 -389.2944 -389.2944 -4.1916354e-05 -4.2755594e-05 -4.3016272e-05 -3.9977195e-05 -389.2944 0 340004 -389.2944 -389.2944 -0.00034188221 -0.00038071951 -0.00053919756 -0.00010572957 -389.2944 0 Loop time of 0.538082 on 1 procs for 793 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 = -389.291309859 -389.294402034 -389.294402034 Force two-norm initial, final = 0.598503 7.95156e-07 Force max component initial, final = 0.548517 6.40518e-07 Final line search alpha, max atom move = 1 6.40518e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44906 | 0.44906 | 0.44906 | 0.0 | 83.46 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 3.73 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 3.14 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.13 Other | | 0.05121 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340004 -389.2159 -389.2159 186.31034 3.6415186 97.254933 458.03457 -389.2159 0 340100 -389.21874 -389.21874 3.4744305 1.8248169 5.0602887 3.5381861 -389.21874 0 340200 -389.21875 -389.21875 -0.74918276 -0.062997991 -1.3471463 -0.83740403 -389.21875 0 340300 -389.21875 -389.21875 -0.44577388 0.019627898 -0.50534903 -0.85160051 -389.21875 0 340400 -389.21875 -389.21875 -0.0061937761 0.0087196565 -0.010803026 -0.016497959 -389.21875 0 340500 -389.21875 -389.21875 -0.0084240373 0.031295562 -0.02984469 -0.026722984 -389.21875 0 340593 -389.21875 -389.21875 0.0015337676 0.0030002548 0.00054215609 0.0010588919 -389.21875 0 Loop time of 0.421318 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215904022 -389.218752617 -389.218752617 Force two-norm initial, final = 0.58869 5.16266e-06 Force max component initial, final = 0.544109 3.56538e-06 Final line search alpha, max atom move = 1 3.56538e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34509 | 0.34509 | 0.34509 | 0.0 | 81.91 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 5.16 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 3.20 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.13 Other | | 0.04036 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 340593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340593 -389.14736 -389.14736 174.0477 28.422151 78.600405 415.12056 -389.14736 0 340600 -389.14896 -389.14896 -28.939449 -30.509101 -28.296244 -28.013001 -389.14896 0 340700 -389.14964 -389.14964 17.009988 8.9620467 21.035263 21.032654 -389.14964 0 340800 -389.14964 -389.14964 -0.172832 0.048375718 -0.55684714 -0.010024583 -389.14964 0 340900 -389.14964 -389.14964 0.0027547588 -0.020480153 0.0161933 0.01255113 -389.14964 0 341000 -389.14964 -389.14964 3.7007177e-06 -9.6689214e-05 -5.2059251e-05 0.00015985062 -389.14964 0 341100 -389.14964 -389.14964 1.2965528e-09 -2.2875848e-07 4.1964486e-08 1.9068365e-07 -389.14964 0 341195 -389.14964 -389.14964 4.0336184e-09 3.011245e-09 5.0545459e-09 4.0350642e-09 -389.14964 0 Loop time of 0.450394 on 1 procs for 602 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 = -389.147359857 -389.149640868 -389.149640868 Force two-norm initial, final = 0.530801 1.36407e-11 Force max component initial, final = 0.49327 6.00811e-12 Final line search alpha, max atom move = 1 6.00811e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3652 | 0.3652 | 0.3652 | 0.0 | 81.08 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 5.99 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 3.22 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.04 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.12 Other | | 0.04298 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341195 -389.09071 -389.09071 167.80364 74.571983 61.347526 367.49141 -389.09071 0 341200 -389.09175 -389.09175 51.13703 -84.48968 -112.4646 350.36537 -389.09175 0 341300 -389.09245 -389.09245 -10.001977 -11.301726 -8.4686104 -10.235594 -389.09245 0 341400 -389.09247 -389.09247 0.19759561 0.30953378 0.21025101 0.073002056 -389.09247 0 341500 -389.09247 -389.09247 0.12277746 0.31030419 0.25669169 -0.1986635 -389.09247 0 341600 -389.09248 -389.09248 0.046076211 0.046483826 0.051341367 0.040403441 -389.09248 0 341700 -389.09248 -389.09248 0.0017290979 0.0073545719 0.0013284015 -0.0034956796 -389.09248 0 341800 -389.09248 -389.09248 0.00018337791 6.7400601e-05 0.00019889786 0.00028383527 -389.09248 0 341872 -389.09248 -389.09248 0.00014769942 0.00015066929 0.00016014932 0.00013227965 -389.09248 0 Loop time of 0.524423 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09070555 -389.092475062 -389.092475062 Force two-norm initial, final = 0.473494 3.0534e-07 Force max component initial, final = 0.436794 1.90425e-07 Final line search alpha, max atom move = 1 1.90425e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41811 | 0.41811 | 0.41811 | 0.0 | 79.73 Neigh | 0.037906 | 0.037906 | 0.037906 | 0.0 | 7.23 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.05036 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 341872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341872 -389.04751 -389.04751 60.721959 -85.998671 5.7999424 262.36461 -389.04751 0 341900 -389.04826 -389.04826 14.419421 19.028611 16.064634 8.1650169 -389.04826 0 342000 -389.04835 -389.04835 0.55415639 -3.35229 3.5351732 1.4795859 -389.04835 0 342100 -389.04836 -389.04836 -0.023434618 -0.031411645 -0.043171507 0.0042793 -389.04836 0 342200 -389.04836 -389.04836 0.03291889 0.04915464 0.061152364 -0.011550332 -389.04836 0 342300 -389.04836 -389.04836 6.3609072e-05 0.00022822415 8.219896e-05 -0.0001195959 -389.04836 0 342400 -389.04836 -389.04836 -4.0323841e-05 -4.7045671e-05 -3.2798924e-05 -4.1126927e-05 -389.04836 0 342500 -389.04836 -389.04836 9.0395546e-09 4.5781556e-08 3.5880007e-08 -5.45429e-08 -389.04836 0 342600 -389.04836 -389.04836 -1.1815522e-09 1.7773761e-09 -1.1300867e-09 -4.1919461e-09 -389.04836 0 342614 -389.04836 -389.04836 -1.029427e-08 -2.9506457e-09 -2.3179709e-08 -4.7524552e-09 -389.04836 0 Loop time of 0.59509 on 1 procs for 742 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 = -389.047505533 -389.048356978 -389.048356978 Force two-norm initial, final = 0.341883 2.86669e-11 Force max component initial, final = 0.311931 2.75642e-11 Final line search alpha, max atom move = 1 2.75642e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48604 | 0.48604 | 0.48604 | 0.0 | 81.67 Neigh | 0.029216 | 0.029216 | 0.029216 | 0.0 | 4.91 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 3.27 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.14 Other | | 0.05943 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 342614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342614 -389.01483 -389.01483 104.05829 47.13158 7.0032619 258.04004 -389.01483 0 342700 -389.01556 -389.01556 -15.930279 -10.462108 -10.361025 -26.967703 -389.01556 0 342800 -389.01557 -389.01557 -0.92250776 -1.0254917 -1.5072558 -0.2347758 -389.01557 0 342900 -389.01557 -389.01557 -0.76200025 -0.62667135 -0.46385586 -1.1954735 -389.01557 0 343000 -389.01557 -389.01557 0.16669413 0.1313884 0.20600166 0.16269232 -389.01557 0 343100 -389.01557 -389.01557 0.10399405 0.13608078 0.16601722 0.0098841404 -389.01557 0 343200 -389.01557 -389.01557 0.17050058 0.070002417 0.19982661 0.2416727 -389.01557 0 343300 -389.01557 -389.01557 0.125554 0.099333223 0.083520646 0.19380813 -389.01557 0 343400 -389.01557 -389.01557 -0.0021207568 -0.0020502494 -0.0021640198 -0.0021480014 -389.01557 0 343500 -389.01557 -389.01557 -2.6794827e-05 1.4763396e-05 -5.9676177e-05 -3.5471699e-05 -389.01557 0 343540 -389.01557 -389.01557 -2.6311932e-05 -2.1321367e-05 -3.2093663e-05 -2.5520766e-05 -389.01557 0 Loop time of 0.649413 on 1 procs for 926 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 = -389.014830056 -389.015574188 -389.015574188 Force two-norm initial, final = 0.322981 5.65204e-08 Force max component initial, final = 0.306829 3.81736e-08 Final line search alpha, max atom move = 1 3.81736e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54272 | 0.54272 | 0.54272 | 0.0 | 83.57 Neigh | 0.021498 | 0.021498 | 0.021498 | 0.0 | 3.31 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 3.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.06387 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 343540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343540 -388.99654 -388.99654 169.66699 222.70368 19.462869 266.83442 -388.99654 0 343600 -388.99723 -388.99723 15.472185 27.071014 22.99751 -3.6519676 -388.99723 0 343700 -388.99729 -388.99729 -0.3738116 -0.74985095 -0.0068353377 -0.36474851 -388.99729 0 343800 -388.99729 -388.99729 -0.43037567 -0.42971282 -0.10941454 -0.75199966 -388.99729 0 343900 -388.99729 -388.99729 -0.035030065 0.039403971 -0.10632159 -0.038172572 -388.99729 0 344000 -388.99729 -388.99729 -0.096640167 -0.11728784 -0.029831502 -0.14280116 -388.99729 0 344100 -388.99729 -388.99729 0.033787813 -0.013552508 0.072752955 0.042162993 -388.99729 0 344200 -388.99729 -388.99729 -0.0045598637 0.0021791397 -0.028261769 0.012403038 -388.99729 0 344300 -388.99729 -388.99729 -0.00024727207 0.00030199265 0.00039845316 -0.001442262 -388.99729 0 344400 -388.99729 -388.99729 4.0885248e-05 -0.00043189532 -0.00016119461 0.00071574568 -388.99729 0 344500 -388.99729 -388.99729 -3.1766897e-09 8.4605356e-08 -7.1340745e-09 -8.7001351e-08 -388.99729 0 344600 -388.99729 -388.99729 6.9200934e-08 1.3883835e-07 4.5362035e-08 2.3402417e-08 -388.99729 0 344700 -388.99729 -388.99729 -1.1018091e-08 -1.3506652e-08 5.9268834e-09 -2.5474505e-08 -388.99729 0 344800 -388.99729 -388.99729 -4.2318173e-09 -4.4982259e-09 -1.3171267e-09 -6.8800994e-09 -388.99729 0 344819 -388.99729 -388.99729 3.5795961e-09 5.4251246e-09 4.2726008e-09 1.041063e-09 -388.99729 0 Loop time of 0.858069 on 1 procs for 1279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99654395 -388.997291402 -388.997291402 Force two-norm initial, final = 0.420198 1.3636e-11 Force max component initial, final = 0.317346 6.45247e-12 Final line search alpha, max atom move = 1 6.45247e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72838 | 0.72838 | 0.72838 | 0.0 | 84.89 Neigh | 0.017412 | 0.017412 | 0.017412 | 0.0 | 2.03 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 3.07 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.13 Other | | 0.0846 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344819 -388.99237 -388.99237 59.02823 12.854566 8.5309353 155.69919 -388.99237 0 344900 -388.99252 -388.99252 2.5707144 1.8395592 3.614307 2.2582771 -388.99252 0 345000 -388.99253 -388.99253 -0.92850501 -1.0977028 -1.240926 -0.44688619 -388.99253 0 345100 -388.99253 -388.99253 0.065449808 0.058916814 0.079532189 0.05790042 -388.99253 0 345128 -388.99253 -388.99253 -0.0026945835 0.0064370255 -0.008547978 -0.0059727981 -388.99253 0 Loop time of 0.220809 on 1 procs for 309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992369189 -388.992533867 -388.992533867 Force two-norm initial, final = 0.187377 2.57511e-05 Force max component initial, final = 0.185227 1.01709e-05 Final line search alpha, max atom move = 1 1.01709e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18333 | 0.18333 | 0.18333 | 0.0 | 83.02 Neigh | 0.0089712 | 0.0089712 | 0.0089712 | 0.0 | 4.06 Comm | 0.0069139 | 0.0069139 | 0.0069139 | 0.0 | 3.13 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.13 Other | | 0.02126 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 345128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345128 -388.99943 -388.99943 -36.742771 -157.74835 -2.2077228 49.727759 -388.99943 0 345200 -388.99955 -388.99955 -0.26293044 0.21989951 -0.51584693 -0.4928439 -388.99955 0 345300 -388.99955 -388.99955 0.0067337099 -0.13427442 0.064368866 0.090106687 -388.99955 0 345400 -388.99955 -388.99955 0.011636421 0.013019296 0.01450744 0.0073825277 -388.99955 0 345500 -388.99955 -388.99955 3.7188506e-06 2.8051319e-06 7.9855945e-06 3.6582552e-07 -388.99955 0 345555 -388.99955 -388.99955 4.7528546e-08 6.9623654e-08 4.4789835e-08 2.8172148e-08 -388.99955 0 Loop time of 0.307706 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 = -388.999432055 -388.999545358 -388.999545358 Force two-norm initial, final = 0.200517 8.0317e-10 Force max component initial, final = 0.187687 2.24386e-10 Final line search alpha, max atom move = 1 2.24386e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26199 | 0.26199 | 0.26199 | 0.0 | 85.14 Neigh | 0.0041037 | 0.0041037 | 0.0041037 | 0.0 | 1.33 Comm | 0.0095477 | 0.0095477 | 0.0095477 | 0.0 | 3.10 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.13 Other | | 0.03159 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 345555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345555 -389.02097 -389.02097 -39.274329 -83.048156 1.83117 -36.606002 -389.02097 0 345600 -389.02119 -389.02119 0.19897032 1.9274799 -3.5934698 2.2629009 -389.02119 0 345700 -389.02119 -389.02119 -0.29495083 -0.51477352 -0.19288208 -0.17719688 -389.02119 0 345800 -389.02119 -389.02119 -0.095195525 -0.16633696 -0.0059424824 -0.11330713 -389.02119 0 345900 -389.02119 -389.02119 -0.096342638 -0.17652606 0.098774165 -0.21127602 -389.02119 0 346000 -389.02119 -389.02119 0.002894476 0.0022903157 -0.0017909886 0.008184101 -389.02119 0 346064 -389.02119 -389.02119 -9.7569221e-05 -0.00019649185 1.7775594e-05 -0.00011399141 -389.02119 0 Loop time of 0.324355 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 = -389.020973605 -389.021193061 -389.021193061 Force two-norm initial, final = 0.122866 2.86075e-07 Force max component initial, final = 0.0988053 2.33787e-07 Final line search alpha, max atom move = 1 2.33787e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28114 | 0.28114 | 0.28114 | 0.0 | 86.68 Neigh | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.42 Comm | 0.009563 | 0.009563 | 0.009563 | 0.0 | 2.95 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.14 Other | | 0.03174 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 346064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346064 -389.05325 -389.05325 -43.868966 50.931037 -9.9963729 -172.54156 -389.05325 0 346100 -389.05369 -389.05369 -9.8332509 -9.6097125 -10.027433 -9.8626073 -389.05369 0 346200 -389.05372 -389.05372 -0.026354145 0.37540432 0.52981413 -0.98428088 -389.05372 0 346300 -389.05372 -389.05372 -0.014869044 -0.11611683 -0.23658375 0.30809345 -389.05372 0 346400 -389.05372 -389.05372 0.0081817081 0.24196166 -0.32225144 0.1048349 -389.05372 0 346500 -389.05372 -389.05372 0.00091454032 -0.012973007 -0.0031203254 0.018836953 -389.05372 0 346546 -389.05372 -389.05372 4.495524e-05 -0.00041666511 0.00030153533 0.00024999551 -389.05372 0 Loop time of 0.357021 on 1 procs for 482 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 = -389.05325276 -389.053717748 -389.053717748 Force two-norm initial, final = 0.226314 1.43236e-06 Force max component initial, final = 0.205266 4.95621e-07 Final line search alpha, max atom move = 1 4.95621e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28883 | 0.28883 | 0.28883 | 0.0 | 80.90 Neigh | 0.022507 | 0.022507 | 0.022507 | 0.0 | 6.30 Comm | 0.01152 | 0.01152 | 0.01152 | 0.0 | 3.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.13 Other | | 0.03362 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 346546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346546 -389.09483 -389.09483 -123.57943 -64.776922 -51.989132 -253.97223 -389.09483 0 346600 -389.09584 -389.09584 -0.011430741 1.5274897 -1.5582347 -0.0035472785 -389.09584 0 346700 -389.09586 -389.09586 4.2408734 8.1259683 -0.32819939 4.9248514 -389.09586 0 346800 -389.09586 -389.09586 0.21368015 0.26078451 0.20796973 0.1722862 -389.09586 0 346854 -389.09586 -389.09586 0.0050287062 0.01968862 -0.014561202 0.0099586999 -389.09586 0 Loop time of 0.247684 on 1 procs for 308 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094831561 -389.095859696 -389.095859696 Force two-norm initial, final = 0.335497 4.48565e-05 Force max component initial, final = 0.302118 2.34178e-05 Final line search alpha, max atom move = 1 2.34178e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19377 | 0.19377 | 0.19377 | 0.0 | 78.23 Neigh | 0.021825 | 0.021825 | 0.021825 | 0.0 | 8.81 Comm | 0.0083187 | 0.0083187 | 0.0083187 | 0.0 | 3.36 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.16 Other | | 0.02332 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346854 -389.14766 -389.14766 -155.75232 -92.669264 -71.72945 -302.85825 -389.14766 0 346900 -389.14917 -389.14917 9.9554226 12.546859 11.812352 5.5070563 -389.14917 0 347000 -389.1492 -389.1492 1.3565109 2.3241998 0.47769399 1.267639 -389.1492 0 347100 -389.1492 -389.1492 1.0825731 1.7426638 0.47730609 1.0277493 -389.1492 0 347200 -389.14921 -389.14921 0.56482053 1.4274859 0.085554943 0.18142077 -389.14921 0 347300 -389.14921 -389.14921 -0.0014486623 0.0017666892 -0.0053404179 -0.00077225816 -389.14921 0 347400 -389.14921 -389.14921 -8.3563744e-05 -0.0040737445 0.0029289752 0.000894078 -389.14921 0 347500 -389.14921 -389.14921 0.00015617547 7.5586496e-05 0.00026825174 0.00012468818 -389.14921 0 347513 -389.14921 -389.14921 -1.0117975e-08 -5.6239342e-06 5.8205727e-07 5.011523e-06 -389.14921 0 Loop time of 0.479817 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 = -389.147661885 -389.149205392 -389.149205392 Force two-norm initial, final = 0.40851 1.52065e-08 Force max component initial, final = 0.360203 6.68764e-09 Final line search alpha, max atom move = 1 6.68764e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39705 | 0.39705 | 0.39705 | 0.0 | 82.75 Neigh | 0.020301 | 0.020301 | 0.020301 | 0.0 | 4.23 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 3.16 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.04652 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347513 -389.20724 -389.20724 -155.40332 -66.608565 -79.518783 -320.08262 -389.20724 0 347600 -389.20909 -389.20909 -3.7156314 4.3399861 -11.834494 -3.6523864 -389.20909 0 347700 -389.20911 -389.20911 -0.063012859 -0.35857504 -0.13553366 0.30507013 -389.20911 0 347800 -389.20911 -389.20911 -0.013009912 -0.013215814 0.0020922836 -0.027906207 -389.20911 0 347885 -389.20911 -389.20911 -0.0018721852 -0.002054367 -0.0017654592 -0.0017967294 -389.20911 0 Loop time of 0.323837 on 1 procs for 372 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 = -389.207236251 -389.20910732 -389.20910732 Force two-norm initial, final = 0.426592 4.01079e-06 Force max component initial, final = 0.380602 2.44223e-06 Final line search alpha, max atom move = 1 2.44223e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26312 | 0.26312 | 0.26312 | 0.0 | 81.25 Neigh | 0.022904 | 0.022904 | 0.022904 | 0.0 | 7.07 Comm | 0.0097947 | 0.0097947 | 0.0097947 | 0.0 | 3.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.12 Other | | 0.02759 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 347885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347885 -389.26933 -389.26933 -276.12647 -130.94902 -95.743562 -601.68682 -389.26933 0 347900 -389.27268 -389.27268 -46.562689 -79.340096 -57.402062 -2.9459069 -389.27268 0 348000 -389.27366 -389.27366 -1.6889691 -2.7127295 -0.65948783 -1.6946899 -389.27366 0 348100 -389.2737 -389.2737 1.0431814 0.88752187 0.82014976 1.4218725 -389.2737 0 348200 -389.2737 -389.2737 0.062699034 0.43561983 -0.36367915 0.11615641 -389.2737 0 348300 -389.2737 -389.2737 0.32097994 0.4902885 0.12137376 0.35127755 -389.2737 0 348400 -389.2737 -389.2737 0.05822392 0.14800889 -0.069356171 0.096019043 -389.2737 0 348500 -389.2737 -389.2737 0.010973452 0.017578713 0.0065747066 0.0087669374 -389.2737 0 348531 -389.2737 -389.2737 -0.0083300265 -0.035904931 0.012443499 -0.0015286482 -389.2737 0 Loop time of 0.527014 on 1 procs for 646 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 = -389.26932724 -389.273701406 -389.273701406 Force two-norm initial, final = 0.762619 4.61919e-05 Force max component initial, final = 0.715288 4.26619e-05 Final line search alpha, max atom move = 1 4.26619e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43455 | 0.43455 | 0.43455 | 0.0 | 82.46 Neigh | 0.031711 | 0.031711 | 0.031711 | 0.0 | 6.02 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 2.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.11 Other | | 0.04486 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348531 -389.33529 -389.33529 -230.34808 -91.203275 -85.32397 -514.51701 -389.33529 0 348600 -389.33847 -389.33847 31.604243 16.112833 52.111246 26.58865 -389.33847 0 348700 -389.33861 -389.33861 5.556843 4.6111687 8.7894666 3.2698937 -389.33861 0 348800 -389.33861 -389.33861 0.96710239 0.74985169 1.0131937 1.1382618 -389.33861 0 348900 -389.33861 -389.33861 0.11523809 0.20405829 0.0049235633 0.13673243 -389.33861 0 349000 -389.33861 -389.33861 -0.099578722 -0.16607721 -0.05876108 -0.073897876 -389.33861 0 349100 -389.33861 -389.33861 -0.017968972 -0.0099113331 -0.021663446 -0.022332136 -389.33861 0 349200 -389.33861 -389.33861 -0.061929114 -0.20478856 -0.038718702 0.057719916 -389.33861 0 349300 -389.33861 -389.33861 -3.8754996e-05 -0.0011193314 0.0054920015 -0.0044889351 -389.33861 0 349400 -389.33861 -389.33861 -8.9869753e-05 -0.000116215 -0.0017076741 0.0015542798 -389.33861 0 349500 -389.33861 -389.33861 0.0014112699 0.0009472398 0.0008463779 0.002440192 -389.33861 0 349509 -389.33861 -389.33861 -9.2279076e-07 -0.00072299768 -8.6630017e-05 0.00080685933 -389.33861 0 Loop time of 0.773794 on 1 procs for 978 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 = -389.335294201 -389.338609486 -389.338609486 Force two-norm initial, final = 0.652745 1.74693e-06 Force max component initial, final = 0.611363 9.58868e-07 Final line search alpha, max atom move = 1 9.58868e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64832 | 0.64832 | 0.64832 | 0.0 | 83.78 Neigh | 0.027448 | 0.027448 | 0.027448 | 0.0 | 3.55 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 3.03 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.12 Other | | 0.07342 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 349509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349509 -389.39059 -389.39059 -157.66794 -67.707833 -51.887498 -353.4085 -389.39059 0 349600 -389.39251 -389.39251 -1.5772919 -6.3945128 -1.521664 3.1843011 -389.39251 0 349700 -389.39251 -389.39251 0.61138825 -0.23120798 -0.17787842 2.2432512 -389.39251 0 349800 -389.39251 -389.39251 0.50930588 0.06592171 0.795573 0.66642293 -389.39251 0 349900 -389.39251 -389.39251 -0.72895537 1.4591687 -1.0678347 -2.5782001 -389.39251 0 350000 -389.39251 -389.39251 -0.028663612 -0.015345714 0.025836508 -0.096481631 -389.39251 0 350056 -389.39251 -389.39251 -0.042389547 -0.036277106 -0.097926763 0.0070352288 -389.39251 0 Loop time of 0.647346 on 1 procs for 547 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390588504 -389.392511914 -389.392511914 Force two-norm initial, final = 0.454485 0.000126163 Force max component initial, final = 0.41978 0.000116286 Final line search alpha, max atom move = 1 0.000116286 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5049 | 0.5049 | 0.5049 | 0.0 | 77.99 Neigh | 0.063171 | 0.063171 | 0.063171 | 0.0 | 9.76 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 2.21 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.08 Other | | 0.06437 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 74 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350056 -389.42549 -389.42549 -66.083765 -51.7046 3.2538577 -149.80055 -389.42549 0 350100 -389.42616 -389.42616 0.9657763 -9.244003 7.8535702 4.2877617 -389.42616 0 350200 -389.42617 -389.42617 0.074602044 0.4502619 -0.77770955 0.55125377 -389.42617 0 350300 -389.42617 -389.42617 -0.00038032955 0.00049679796 -0.011897886 0.010260099 -389.42617 0 350385 -389.42617 -389.42617 0.0050832411 0.0054251685 0.003653525 0.0061710299 -389.42617 0 Loop time of 0.269097 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 = -389.425489944 -389.426171892 -389.426171892 Force two-norm initial, final = 0.209461 1.06971e-05 Force max component initial, final = 0.177891 7.32852e-06 Final line search alpha, max atom move = 1 7.32852e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21838 | 0.21838 | 0.21838 | 0.0 | 81.15 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 5.55 Comm | 0.0087225 | 0.0087225 | 0.0087225 | 0.0 | 3.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.12 Other | | 0.02667 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 350385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350385 -389.43424 -389.43424 -14.791293 -35.581067 47.05061 -55.843422 -389.43424 0 350400 -389.4343 -389.4343 -10.606157 -33.899372 3.4280958 -1.3471934 -389.4343 0 350500 -389.43433 -389.43433 0.59514177 2.0469381 -0.31181889 0.050306064 -389.43433 0 350600 -389.43433 -389.43433 -0.13708034 -0.090782356 -0.17373352 -0.14672514 -389.43433 0 350700 -389.43433 -389.43433 -0.0017566447 -0.0020942622 -0.0020875952 -0.0010880768 -389.43433 0 350734 -389.43433 -389.43433 -0.00013757991 0.00037906919 0.00035873171 -0.0011505406 -389.43433 0 Loop time of 0.261991 on 1 procs for 349 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 = -389.4342381 -389.434325538 -389.434325538 Force two-norm initial, final = 0.100312 1.56244e-06 Force max component initial, final = 0.0663079 1.36621e-06 Final line search alpha, max atom move = 1 1.36621e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21728 | 0.21728 | 0.21728 | 0.0 | 82.93 Neigh | 0.010569 | 0.010569 | 0.010569 | 0.0 | 4.03 Comm | 0.0081999 | 0.0081999 | 0.0081999 | 0.0 | 3.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.13 Other | | 0.02554 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 350734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350734 -389.41566 -389.41566 74.336706 60.415318 114.61427 47.980527 -389.41566 0 350800 -389.41613 -389.41613 -0.40189294 2.5887285 -0.20073895 -3.5936683 -389.41613 0 350900 -389.41613 -389.41613 -0.56968077 -0.27239065 -0.68131755 -0.7553341 -389.41613 0 351000 -389.41613 -389.41613 0.017129417 0.044500661 -0.016210612 0.023098204 -389.41613 0 351100 -389.41613 -389.41613 -0.028345982 -0.091068379 -0.012589934 0.018620368 -389.41613 0 351200 -389.41613 -389.41613 -0.00019777638 -0.00021204485 -0.0001893636 -0.00019192067 -389.41613 0 351300 -389.41613 -389.41613 -2.6884362e-07 2.7966941e-06 -4.2572789e-06 6.5405394e-07 -389.41613 0 351360 -389.41613 -389.41613 -1.4687249e-09 4.7934547e-10 -4.6800718e-09 -2.0544838e-10 -389.41613 0 Loop time of 0.586077 on 1 procs for 626 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 = -389.415662732 -389.41612874 -389.41612874 Force two-norm initial, final = 0.186365 4.0254e-11 Force max component initial, final = 0.136085 1.00615e-11 Final line search alpha, max atom move = 1 1.00615e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49981 | 0.49981 | 0.49981 | 0.0 | 85.28 Neigh | 0.0083809 | 0.0083809 | 0.0083809 | 0.0 | 1.43 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.34 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.06348 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 351360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351360 -389.36581 -389.36581 149.47708 89.332813 88.618562 270.47986 -389.36581 0 351400 -389.36771 -389.36771 -14.068589 -24.761169 -4.8587989 -12.585799 -389.36771 0 351500 -389.36775 -389.36775 -0.26765574 -1.0804823 -2.5776827 2.8551978 -389.36775 0 351600 -389.36775 -389.36775 -0.095222719 -0.19941451 -0.22722571 0.14097205 -389.36775 0 351700 -389.36775 -389.36775 -0.097510509 -0.020409724 -0.0032488168 -0.26887299 -389.36775 0 351800 -389.36775 -389.36775 0.001185481 0.005411445 -0.0036755648 0.0018205628 -389.36775 0 351900 -389.36775 -389.36775 -0.00086598267 0.0042135962 -0.00044233793 -0.0063692062 -389.36775 0 352000 -389.36775 -389.36775 5.5037481e-05 0.0078268906 -0.009312137 0.0016503588 -389.36775 0 352042 -389.36775 -389.36775 -0.0055073831 -0.0014679286 -0.001710236 -0.013343985 -389.36775 0 Loop time of 0.543416 on 1 procs for 682 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365805305 -389.367747357 -389.367747357 Force two-norm initial, final = 0.395914 1.71753e-05 Force max component initial, final = 0.321179 1.58455e-05 Final line search alpha, max atom move = 1 1.58455e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46039 | 0.46039 | 0.46039 | 0.0 | 84.72 Neigh | 0.015433 | 0.015433 | 0.015433 | 0.0 | 2.84 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 2.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.05097 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 352042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352042 -389.28734 -389.28734 261.82865 156.75588 118.71637 510.0137 -389.28734 0 352100 -389.29147 -389.29147 -0.57514757 1.1990456 -1.9614412 -0.96304708 -389.29147 0 352200 -389.29156 -389.29156 -0.46568761 0.43552041 -2.2137568 0.38117357 -389.29156 0 352300 -389.29156 -389.29156 -0.1064588 -0.15193602 -0.07475687 -0.09268352 -389.29156 0 352400 -389.29156 -389.29156 -0.030164858 -0.032324478 -0.14217183 0.084001735 -389.29156 0 352500 -389.29156 -389.29156 -0.00013856172 0.0011804695 -0.0012823407 -0.00031381397 -389.29156 0 352600 -389.29156 -389.29156 -7.443231e-06 1.6397073e-05 -0.00016877735 0.00013005059 -389.29156 0 352700 -389.29156 -389.29156 -1.9301482e-06 -2.0599939e-06 -2.4339287e-06 -1.2965219e-06 -389.29156 0 352800 -389.29156 -389.29156 -4.7126115e-08 -6.1614137e-08 -4.2684212e-08 -3.7079997e-08 -389.29156 0 352900 -389.29156 -389.29156 -4.4293208e-09 -2.5199506e-10 -3.0832241e-09 -9.9527433e-09 -389.29156 0 352914 -389.29156 -389.29156 -9.2761219e-09 -5.8301889e-09 -1.6142473e-08 -5.8557041e-09 -389.29156 0 Loop time of 0.673576 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287340558 -389.291561934 -389.291561934 Force two-norm initial, final = 0.697396 2.47685e-11 Force max component initial, final = 0.60572 1.91759e-11 Final line search alpha, max atom move = 1 1.91759e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55875 | 0.55875 | 0.55875 | 0.0 | 82.95 Neigh | 0.02521 | 0.02521 | 0.02521 | 0.0 | 3.74 Comm | 0.021251 | 0.021251 | 0.021251 | 0.0 | 3.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.13 Other | | 0.06733 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 66 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 : 352914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352914 -389.18808 -389.18808 297.65904 163.93718 67.183444 661.8565 -389.18808 0 353000 -389.19409 -389.19409 -3.7893457 -3.9485771 -0.81537523 -6.6040849 -389.19409 0 353100 -389.19412 -389.19412 -1.4544523 -3.9009158 6.8501787 -7.3126196 -389.19412 0 353200 -389.19412 -389.19412 -0.663889 -0.58106489 -0.39410372 -1.0164984 -389.19412 0 353300 -389.19412 -389.19412 0.00095786568 -0.034628199 0.12496199 -0.087460198 -389.19412 0 353400 -389.19412 -389.19412 -0.00097113485 0.00028953891 -0.00059219447 -0.002610749 -389.19412 0 353500 -389.19412 -389.19412 -0.00052224044 -0.0018122517 -0.00058691471 0.00083244506 -389.19412 0 353600 -389.19412 -389.19412 0.0019788408 0.0029267009 0.0031266782 -0.00011685678 -389.19412 0 353700 -389.19412 -389.19412 7.759703e-05 8.1998406e-05 7.8508273e-05 7.228441e-05 -389.19412 0 353800 -389.19412 -389.19412 -2.3362224e-07 -1.8273767e-07 7.1731001e-07 -1.2354391e-06 -389.19412 0 353900 -389.19412 -389.19412 -2.4697412e-09 -8.7146529e-09 2.1397207e-09 -8.3429138e-10 -389.19412 0 353904 -389.19412 -389.19412 -2.8034965e-09 -8.454956e-10 -4.643418e-09 -2.9215758e-09 -389.19412 0 Loop time of 0.889606 on 1 procs for 990 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 = -389.188076385 -389.19412353 -389.19412353 Force two-norm initial, final = 0.86673 7.06401e-12 Force max component initial, final = 0.786299 5.51861e-12 Final line search alpha, max atom move = 1 5.51861e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74367 | 0.74367 | 0.74367 | 0.0 | 83.60 Neigh | 0.03344 | 0.03344 | 0.03344 | 0.0 | 3.76 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 2.78 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.11 Other | | 0.08661 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 97 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 : 353904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353904 -389.07721 -389.07721 321.27627 124.95889 83.349195 755.52072 -389.07721 0 354000 -389.08468 -389.08468 -5.6855831 -11.658266 1.4278725 -6.826356 -389.08468 0 354100 -389.08474 -389.08474 -0.1013772 7.212587 4.3388586 -11.855577 -389.08474 0 354200 -389.08475 -389.08475 -0.34898291 -0.25383156 -0.42571873 -0.36739844 -389.08475 0 354300 -389.08475 -389.08475 -0.17449523 -0.043742282 -0.012631677 -0.46711174 -389.08475 0 354400 -389.08475 -389.08475 -0.015807484 -0.027035235 -0.0019477991 -0.018439416 -389.08475 0 354500 -389.08475 -389.08475 0.0040028205 0.0030894413 0.0049412702 0.00397775 -389.08475 0 354600 -389.08475 -389.08475 -0.00061930683 -0.00071502671 -0.00041625955 -0.00072663424 -389.08475 0 354700 -389.08475 -389.08475 6.0524968e-08 -7.0050619e-07 -8.4389341e-07 1.7259745e-06 -389.08475 0 354800 -389.08475 -389.08475 1.815957e-09 1.3760807e-08 -6.2501083e-09 -2.0628275e-09 -389.08475 0 354900 -389.08475 -389.08475 5.0568006e-10 -1.1853599e-08 7.3990078e-09 5.9716313e-09 -389.08475 0 354924 -389.08475 -389.08475 1.6942054e-09 6.744859e-09 3.5589786e-09 -5.2212215e-09 -389.08475 0 Loop time of 0.850963 on 1 procs for 1020 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077205457 -389.084747861 -389.084747861 Force two-norm initial, final = 0.968315 1.11165e-11 Force max component initial, final = 0.897904 8.021e-12 Final line search alpha, max atom move = 1 8.021e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68653 | 0.68653 | 0.68653 | 0.0 | 80.68 Neigh | 0.060113 | 0.060113 | 0.060113 | 0.0 | 7.06 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 3.06 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.12 Other | | 0.07712 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 354924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354924 -388.96732 -388.96732 311.08437 120.22773 40.442593 772.58279 -388.96732 0 355000 -388.97516 -388.97516 27.658336 13.209822 14.853587 54.911598 -388.97516 0 355100 -388.97531 -388.97531 0.089854897 3.017026 -1.6677041 -1.0797572 -388.97531 0 355200 -388.97531 -388.97531 -0.35558311 -0.17863052 -0.46892328 -0.41919554 -388.97531 0 355300 -388.97531 -388.97531 -0.0053816547 -0.045189302 -0.047730563 0.076774901 -388.97531 0 355400 -388.97531 -388.97531 0.0013039882 0.016201152 -0.033556928 0.021267741 -388.97531 0 355428 -388.97531 -388.97531 0.028089952 0.016209992 0.024833786 0.043226077 -388.97531 0 Loop time of 0.431913 on 1 procs for 504 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 = -388.967324943 -388.975309975 -388.975309975 Force two-norm initial, final = 0.978812 6.24452e-05 Force max component initial, final = 0.918623 5.13878e-05 Final line search alpha, max atom move = 1 5.13878e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35206 | 0.35206 | 0.35206 | 0.0 | 81.51 Neigh | 0.028522 | 0.028522 | 0.028522 | 0.0 | 6.60 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 3.06 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.03751 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 355428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355428 -388.86993 -388.86993 382.73985 252.33107 83.729919 812.15857 -388.86993 0 355500 -388.87939 -388.87939 -12.832461 9.5924391 58.868934 -106.95875 -388.87939 0 355600 -388.8797 -388.8797 -0.73550848 -6.3894529 2.1972533 1.9856742 -388.8797 0 355700 -388.87972 -388.87972 0.80628102 0.34305695 1.1390424 0.93674373 -388.87972 0 355800 -388.87973 -388.87973 -0.084149623 -2.0343211 -0.64490742 2.4267797 -388.87973 0 355900 -388.87973 -388.87973 -0.033284557 0.0036754881 -0.06702318 -0.036505979 -388.87973 0 356000 -388.87973 -388.87973 -0.12631042 -0.078196192 -0.086010805 -0.21472428 -388.87973 0 356100 -388.87973 -388.87973 -0.10942678 -0.19240281 -0.059451258 -0.076426271 -388.87973 0 356200 -388.87973 -388.87973 0.013608361 0.018364539 0.047756674 -0.025296129 -388.87973 0 356300 -388.87973 -388.87973 0.00077010478 0.00077880583 0.00073139604 0.00080011248 -388.87973 0 356363 -388.87973 -388.87973 2.3451857e-07 -3.2147029e-06 -7.2403073e-06 1.1158566e-05 -388.87973 0 Loop time of 0.760641 on 1 procs for 935 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 = -388.869927305 -388.879730574 -388.879730574 Force two-norm initial, final = 1.05815 2.73938e-08 Force max component initial, final = 0.966253 1.3274e-08 Final line search alpha, max atom move = 1 1.3274e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61428 | 0.61428 | 0.61428 | 0.0 | 80.76 Neigh | 0.04588 | 0.04588 | 0.04588 | 0.0 | 6.03 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 3.29 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.13 Other | | 0.07432 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356363 -388.79834 -388.79834 327.74469 206.79781 72.859635 703.57663 -388.79834 0 356400 -388.80477 -388.80477 -69.421059 -25.574294 -92.921693 -89.76719 -388.80477 0 356500 -388.80531 -388.80531 1.449281 9.3536112 -8.2373005 3.2315321 -388.80531 0 356600 -388.80534 -388.80534 0.020397218 0.24186878 0.033522634 -0.21419976 -388.80534 0 356700 -388.80534 -388.80534 0.0036083111 0.0004488984 0.0034182955 0.0069577395 -388.80534 0 356800 -388.80534 -388.80534 0.0027333283 0.0029702916 0.0026479406 0.0025817525 -388.80534 0 356900 -388.80534 -388.80534 1.2593113e-05 -1.5807643e-05 3.0089929e-05 2.3497054e-05 -388.80534 0 357000 -388.80534 -388.80534 3.1565218e-07 4.5930571e-07 8.172108e-08 4.0592975e-07 -388.80534 0 357100 -388.80534 -388.80534 3.596101e-10 8.7034526e-10 -1.0246069e-10 3.1094573e-10 -388.80534 0 357144 -388.80534 -388.80534 -1.8609424e-08 -2.3065474e-08 -7.5119132e-09 -2.5250884e-08 -388.80534 0 Loop time of 0.611277 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 = -388.79833935 -388.805339581 -388.805339581 Force two-norm initial, final = 0.910988 4.19976e-11 Force max component initial, final = 0.837854 3.00669e-11 Final line search alpha, max atom move = 1 3.00669e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49726 | 0.49726 | 0.49726 | 0.0 | 81.35 Neigh | 0.033942 | 0.033942 | 0.033942 | 0.0 | 5.55 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 3.23 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.14 Other | | 0.05934 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357144 -388.73995 -388.73995 225.79169 158.32324 42.487666 476.56417 -388.73995 0 357200 -388.74426 -388.74426 -28.708479 -37.835233 -53.81598 5.5257767 -388.74426 0 357300 -388.74449 -388.74449 -12.441269 -9.2997647 -15.54447 -12.479572 -388.74449 0 357400 -388.7445 -388.7445 -0.11541814 0.2374915 -0.50666126 -0.077084662 -388.7445 0 357500 -388.7445 -388.7445 -0.94666858 -0.88783949 -1.0656332 -0.88653307 -388.7445 0 357600 -388.7445 -388.7445 0.085216522 0.030922835 0.023302881 0.20142385 -388.7445 0 357700 -388.7445 -388.7445 0.00040303016 0.00039146072 0.00029850901 0.00051912074 -388.7445 0 357723 -388.7445 -388.7445 1.3090616e-05 7.018262e-06 -6.5869059e-06 3.8840491e-05 -388.7445 0 Loop time of 0.483368 on 1 procs for 579 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 = -388.7399518 -388.744500659 -388.744500659 Force two-norm initial, final = 0.630531 2.63537e-07 Force max component initial, final = 0.567895 5.40886e-08 Final line search alpha, max atom move = 1 5.40886e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3795 | 0.3795 | 0.3795 | 0.0 | 78.51 Neigh | 0.039667 | 0.039667 | 0.039667 | 0.0 | 8.21 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.44 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Other | | 0.04683 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357723 -388.69416 -388.69416 205.75575 184.91902 46.987631 385.36061 -388.69416 0 357800 -388.69786 -388.69786 -4.3797197 -5.9938308 -8.6819977 1.5366695 -388.69786 0 357900 -388.698 -388.698 -2.9274847 -2.7579072 -3.2138491 -2.8106979 -388.698 0 358000 -388.698 -388.698 -1.0622379 -1.1243324 -0.62938739 -1.432994 -388.698 0 358100 -388.698 -388.698 -0.095477405 -0.046882768 -0.021567323 -0.21798212 -388.698 0 358200 -388.698 -388.698 -0.08720649 -0.026154671 -0.18181285 -0.053651953 -388.698 0 358300 -388.698 -388.698 -0.18494553 -0.22973804 -0.44782874 0.12273019 -388.698 0 358400 -388.698 -388.698 -0.11897421 -0.15300228 -0.29351516 0.089594799 -388.698 0 358500 -388.698 -388.698 0.22142804 0.23582992 0.15667789 0.27177631 -388.698 0 358600 -388.698 -388.698 0.030789742 0.032753717 0.031436216 0.028179294 -388.698 0 358700 -388.698 -388.698 -0.0036333685 -0.0029361924 -0.0068613663 -0.001102547 -388.698 0 358800 -388.698 -388.698 0.0089665317 0.0089972946 0.01342182 0.0044804804 -388.698 0 358900 -388.698 -388.698 5.0919426e-05 5.2038534e-05 5.1554241e-05 4.9165503e-05 -388.698 0 359000 -388.698 -388.698 -1.1668739e-08 -1.2604666e-08 -1.0965745e-08 -1.1435807e-08 -388.698 0 359100 -388.698 -388.698 2.4306819e-09 2.0216855e-09 4.9165877e-09 3.5377236e-10 -388.698 0 359138 -388.698 -388.698 1.130174e-09 1.8695603e-09 1.5630152e-09 -4.2053437e-11 -388.698 0 Loop time of 1.07882 on 1 procs for 1415 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 = -388.69416449 -388.697996255 -388.697996255 Force two-norm initial, final = 0.536825 4.06787e-12 Force max component initial, final = 0.459458 2.23011e-12 Final line search alpha, max atom move = 1 2.23011e-12 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89023 | 0.89023 | 0.89023 | 0.0 | 82.52 Neigh | 0.042943 | 0.042943 | 0.042943 | 0.0 | 3.98 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 3.14 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.13 Other | | 0.1102 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 127 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 : 359138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359138 -388.66464 -388.66464 211.15093 294.19201 43.611894 295.64889 -388.66464 0 359200 -388.66772 -388.66772 10.205246 -104.11644 42.403616 92.328561 -388.66772 0 359300 -388.6679 -388.6679 10.782323 25.046668 8.2179008 -0.91760138 -388.6679 0 359400 -388.66791 -388.66791 0.073465308 -1.1219655 1.5552665 -0.21290505 -388.66791 0 359500 -388.66791 -388.66791 -0.0049112768 -0.00067363508 -0.0071339022 -0.0069262931 -388.66791 0 359600 -388.66791 -388.66791 -0.056919504 -0.070707856 0.0090741182 -0.10912477 -388.66791 0 359700 -388.66791 -388.66791 -0.0095861139 0.02618696 -0.040726399 -0.014218903 -388.66791 0 359767 -388.66791 -388.66791 0.022590063 0.020482185 0.022463994 0.024824011 -388.66791 0 Loop time of 0.505069 on 1 procs for 629 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 = -388.664643552 -388.667910752 -388.667910752 Force two-norm initial, final = 0.515734 6.31944e-05 Force max component initial, final = 0.352698 2.96138e-05 Final line search alpha, max atom move = 1 2.96138e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40618 | 0.40618 | 0.40618 | 0.0 | 80.42 Neigh | 0.034333 | 0.034333 | 0.034333 | 0.0 | 6.80 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 3.21 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.13 Other | | 0.04758 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359767 -388.65273 -388.65273 198.84727 340.53947 37.238664 218.76366 -388.65273 0 359800 -388.65448 -388.65448 -5.907756 -4.3332872 -8.1408457 -5.249135 -388.65448 0 359900 -388.6548 -388.6548 11.317112 22.208067 3.4403812 8.3028889 -388.6548 0 360000 -388.65482 -388.65482 -0.89064817 0.23246034 -1.7972698 -1.107135 -388.65482 0 360100 -388.65482 -388.65482 1.0674342 1.128042 0.69120891 1.3830517 -388.65482 0 360200 -388.65482 -388.65482 -0.029796727 -0.023765402 -0.036403594 -0.029221184 -388.65482 0 360300 -388.65482 -388.65482 -0.0015314099 0.0024598216 -0.0061887392 -0.00086531207 -388.65482 0 360400 -388.65482 -388.65482 -0.00084015879 -0.003400032 0.0021141074 -0.0012345517 -388.65482 0 360500 -388.65482 -388.65482 -8.3900876e-05 -9.6059672e-05 -7.7875756e-05 -7.7767201e-05 -388.65482 0 360552 -388.65482 -388.65482 -1.2146642e-07 2.7737355e-07 9.0434079e-07 -1.5461136e-06 -388.65482 0 Loop time of 0.628552 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652732146 -388.654817202 -388.654817202 Force two-norm initial, final = 0.493286 2.91536e-09 Force max component initial, final = 0.40652 1.84577e-09 Final line search alpha, max atom move = 1 1.84577e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52277 | 0.52277 | 0.52277 | 0.0 | 83.17 Neigh | 0.019083 | 0.019083 | 0.019083 | 0.0 | 3.04 Comm | 0.020031 | 0.020031 | 0.020031 | 0.0 | 3.19 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.14 Other | | 0.06567 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 360552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360552 -388.65 -388.65 72.001133 56.253436 16.719272 143.03069 -388.65 0 360600 -388.65043 -388.65043 -16.930337 -64.054477 9.1745188 4.0889461 -388.65043 0 360700 -388.65049 -388.65049 0.025780324 0.7771237 -0.028111584 -0.67167115 -388.65049 0 360800 -388.65049 -388.65049 0.71255478 0.55592499 0.3673997 1.2143397 -388.65049 0 360900 -388.65049 -388.65049 -0.021014182 -0.16651747 -0.43277931 0.53625424 -388.65049 0 361000 -388.65049 -388.65049 0.3280772 0.14029774 0.55171058 0.29222329 -388.65049 0 361100 -388.65049 -388.65049 0.36086745 0.69754906 0.20332661 0.18172668 -388.65049 0 361200 -388.65049 -388.65049 0.1522223 -0.070152396 0.10966401 0.41715529 -388.65049 0 361300 -388.65049 -388.65049 0.01577099 0.019970179 0.013345892 0.0139969 -388.65049 0 361400 -388.65049 -388.65049 -0.00076353914 -0.0018335834 0.015247907 -0.015704941 -388.65049 0 361469 -388.65049 -388.65049 0.0087385771 0.017875534 0.0012744073 0.0070657897 -388.65049 0 Loop time of 0.679544 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650000605 -388.650488756 -388.650488756 Force two-norm initial, final = 0.187663 2.34164e-05 Force max component initial, final = 0.170835 2.13554e-05 Final line search alpha, max atom move = 1 2.13554e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57161 | 0.57161 | 0.57161 | 0.0 | 84.12 Neigh | 0.015473 | 0.015473 | 0.015473 | 0.0 | 2.28 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 3.16 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.14 Other | | 0.06988 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 361469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361469 -388.65119 -388.65119 -6.4120504 -25.990226 -26.95984 33.713915 -388.65119 0 361500 -388.65121 -388.65121 1.3192314 1.5524635 1.4087675 0.99646307 -388.65121 0 361600 -388.65121 -388.65121 1.3196651 1.5660188 1.1952065 1.19777 -388.65121 0 361700 -388.65121 -388.65121 -0.38363065 -0.078959519 -0.65099374 -0.42093868 -388.65121 0 361800 -388.65121 -388.65121 0.046178038 -0.10502251 0.22106221 0.022494405 -388.65121 0 361900 -388.65121 -388.65121 -0.0013064499 -0.00057184321 -0.0022925159 -0.0010549906 -388.65121 0 361991 -388.65121 -388.65121 -0.00012598233 -0.00031130786 0.00012108425 -0.00018772338 -388.65121 0 Loop time of 0.384308 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 = -388.651187595 -388.651206244 -388.651206244 Force two-norm initial, final = 0.0618872 5.19986e-07 Force max component initial, final = 0.0402772 3.71922e-07 Final line search alpha, max atom move = 1 3.71922e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32832 | 0.32832 | 0.32832 | 0.0 | 85.43 Neigh | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 0.81 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 3.09 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.14 Other | | 0.04039 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 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 : 361991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361991 -388.65711 -388.65711 -142.81533 -194.63729 -60.703358 -173.10534 -388.65711 0 362000 -388.65773 -388.65773 -140.11978 -208.50625 18.326304 -230.17939 -388.65773 0 362100 -388.65921 -388.65921 -5.781518 -18.982297 -16.972357 18.6101 -388.65921 0 362200 -388.65946 -388.65946 0.015105075 -0.65705527 -0.55867803 1.2610485 -388.65946 0 362300 -388.65947 -388.65947 -0.76373 -1.1457953 -0.50149052 -0.64390421 -388.65947 0 362400 -388.65947 -388.65947 2.5989316e-05 -0.019177592 0.017406846 0.0018487145 -388.65947 0 362500 -388.65947 -388.65947 0.0027859315 -6.5470017e-05 0.0018182577 0.0066050067 -388.65947 0 362600 -388.65947 -388.65947 1.451393e-05 3.2529246e-05 -9.5762223e-05 0.00010677477 -388.65947 0 362700 -388.65947 -388.65947 -1.2103135e-05 -1.2413634e-05 -1.1954172e-05 -1.19416e-05 -388.65947 0 362800 -388.65947 -388.65947 3.7671388e-07 3.4683374e-07 4.2677351e-07 3.5653439e-07 -388.65947 0 362855 -388.65947 -388.65947 3.2886983e-09 2.9042405e-09 4.2029714e-09 2.758883e-09 -388.65947 0 Loop time of 0.691709 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657105884 -388.659468973 -388.659468973 Force two-norm initial, final = 0.326449 8.00577e-12 Force max component initial, final = 0.232527 5.01603e-12 Final line search alpha, max atom move = 1 5.01603e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55191 | 0.55191 | 0.55191 | 0.0 | 79.79 Neigh | 0.046971 | 0.046971 | 0.046971 | 0.0 | 6.79 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 3.34 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.13 Other | | 0.06869 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362855 -388.68231 -388.68231 -226.87411 -322.87938 -65.098287 -292.64468 -388.68231 0 362900 -388.68583 -388.68583 -6.1198731 -3.540339 -16.058541 1.2392611 -388.68583 0 363000 -388.68631 -388.68631 2.499495 17.508995 -11.278268 1.267758 -388.68631 0 363100 -388.68634 -388.68634 0.31203279 0.13128695 0.39609707 0.40871436 -388.68634 0 363200 -388.68634 -388.68634 0.4313018 -0.26507449 1.0225685 0.53641141 -388.68634 0 363300 -388.68634 -388.68634 0.0025348929 0.0077729535 0.041963245 -0.04213152 -388.68634 0 363400 -388.68634 -388.68634 0.0019508851 0.002150662 0.0021521005 0.0015498928 -388.68634 0 363500 -388.68634 -388.68634 0.00024154676 0.0002316217 0.00018136236 0.00031165622 -388.68634 0 363600 -388.68634 -388.68634 -1.3718652e-05 -1.3391956e-05 -1.4883975e-05 -1.2880023e-05 -388.68634 0 363649 -388.68634 -388.68634 -6.7035669e-07 -7.4141212e-07 -6.7647538e-07 -5.9318258e-07 -388.68634 0 Loop time of 0.60979 on 1 procs for 794 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 = -388.682309329 -388.68633903 -388.68633903 Force two-norm initial, final = 0.538246 1.75993e-09 Force max component initial, final = 0.38543 8.8453e-10 Final line search alpha, max atom move = 1 8.8453e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49693 | 0.49693 | 0.49693 | 0.0 | 81.49 Neigh | 0.031121 | 0.031121 | 0.031121 | 0.0 | 5.10 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 3.27 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.13 Other | | 0.06082 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363649 -388.72731 -388.72731 -198.37768 -195.80126 -61.746851 -337.58493 -388.72731 0 363700 -388.7308 -388.7308 -20.409539 -40.425226 -45.748225 24.944833 -388.7308 0 363800 -388.73117 -388.73117 2.4354358 3.5615553 0.56992781 3.1748244 -388.73117 0 363900 -388.73119 -388.73119 0.36319412 0.32628176 0.15420564 0.60909498 -388.73119 0 364000 -388.73119 -388.73119 0.15993755 0.31558806 0.23245735 -0.068232763 -388.73119 0 364100 -388.73119 -388.73119 -0.38346777 -0.47895873 -0.47970506 -0.1917395 -388.73119 0 364200 -388.73119 -388.73119 -0.0056903234 0.00010682859 -0.0035668325 -0.013610966 -388.73119 0 364300 -388.73119 -388.73119 -0.04569866 -0.053165486 -0.052391389 -0.031539105 -388.73119 0 364400 -388.73119 -388.73119 -0.00024343646 0.0025081571 0.00074451475 -0.0039829813 -388.73119 0 364500 -388.73119 -388.73119 -9.3880964e-05 -9.3410854e-05 -0.00010316465 -8.5067387e-05 -388.73119 0 364600 -388.73119 -388.73119 1.0510438e-08 1.9535656e-07 -1.235478e-07 -4.027745e-08 -388.73119 0 364618 -388.73119 -388.73119 -2.9967929e-08 -2.2687304e-09 -9.5138691e-09 -7.8121188e-08 -388.73119 0 Loop time of 0.843974 on 1 procs for 969 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727312566 -388.731185823 -388.731185823 Force two-norm initial, final = 0.491653 1.01203e-10 Force max component initial, final = 0.402671 9.31895e-11 Final line search alpha, max atom move = 1 9.31895e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6876 | 0.6876 | 0.6876 | 0.0 | 81.47 Neigh | 0.048476 | 0.048476 | 0.048476 | 0.0 | 5.74 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 2.94 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.11 Other | | 0.08201 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 125 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 : 364618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364618 -388.78693 -388.78693 -192.19388 -134.31025 -53.472653 -388.79873 -388.78693 0 364700 -388.79089 -388.79089 -3.6929245 4.8873972 -11.9261 -4.0400707 -388.79089 0 364800 -388.79102 -388.79102 -1.5275516 -1.2351436 -0.51541354 -2.8320978 -388.79102 0 364900 -388.79102 -388.79102 1.1736227 0.57956716 0.96416471 1.9771363 -388.79102 0 365000 -388.79102 -388.79102 -0.046277717 -0.056007147 -0.037491801 -0.045334202 -388.79102 0 365100 -388.79102 -388.79102 -0.015150697 -0.00026335994 -0.016744344 -0.028444388 -388.79102 0 365200 -388.79102 -388.79102 2.5784591e-06 1.2043282e-05 1.6072994e-05 -2.0380899e-05 -388.79102 0 365300 -388.79102 -388.79102 9.6533144e-06 8.9328179e-06 7.8878241e-06 1.2139301e-05 -388.79102 0 365367 -388.79102 -388.79102 -5.1705902e-08 -3.2631049e-07 1.7654886e-07 -5.3560791e-09 -388.79102 0 Loop time of 0.745212 on 1 procs for 749 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.786934276 -388.791023952 -388.791023952 Force two-norm initial, final = 0.521642 1.09161e-09 Force max component initial, final = 0.463493 3.88815e-10 Final line search alpha, max atom move = 1 3.88815e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 81.54 Neigh | 0.045583 | 0.045583 | 0.045583 | 0.0 | 6.12 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 2.45 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.07291 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 365367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365367 -388.85946 -388.85946 -207.5192 -127.85814 -44.162993 -450.53647 -388.85946 0 365400 -388.86388 -388.86388 72.127772 43.690777 61.499557 111.19298 -388.86388 0 365500 -388.86422 -388.86422 22.965972 22.582285 24.102826 22.212805 -388.86422 0 365600 -388.86423 -388.86423 0.17804656 -0.10483368 0.58311172 0.055861648 -388.86423 0 365700 -388.86423 -388.86423 0.13657042 0.2643344 0.046070396 0.09930647 -388.86423 0 365800 -388.86423 -388.86423 -0.20908817 -0.53049908 -0.0228312 -0.073934222 -388.86423 0 365900 -388.86423 -388.86423 -0.023547549 0.0090032084 -0.030420138 -0.049225718 -388.86423 0 366000 -388.86423 -388.86423 -0.040031824 0.0044122848 -0.11902991 -0.0054778454 -388.86423 0 366065 -388.86423 -388.86423 0.1018038 0.071640479 0.10865317 0.12511776 -388.86423 0 Loop time of 0.636351 on 1 procs for 698 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 = -388.859462605 -388.864230827 -388.864230827 Force two-norm initial, final = 0.593195 0.000222661 Force max component initial, final = 0.536823 0.00014909 Final line search alpha, max atom move = 1 0.00014909 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53225 | 0.53225 | 0.53225 | 0.0 | 83.64 Neigh | 0.021899 | 0.021899 | 0.021899 | 0.0 | 3.44 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 2.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.11 Other | | 0.06404 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 366065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366065 -388.94615 -388.94615 -306.83705 -297.37241 -76.663502 -546.47522 -388.94615 0 366100 -388.95189 -388.95189 12.086257 -4.9221099 5.2154983 35.965383 -388.95189 0 366200 -388.95242 -388.95242 0.61445263 2.383427 -1.812945 1.2728758 -388.95242 0 366300 -388.95243 -388.95243 5.1507458 5.9864425 3.5618545 5.9039403 -388.95243 0 366400 -388.95243 -388.95243 0.22201422 -0.055070466 0.23202623 0.4890869 -388.95243 0 366500 -388.95243 -388.95243 -0.067287241 -0.079671552 -0.0373192 -0.08487097 -388.95243 0 366600 -388.95243 -388.95243 -0.19183653 -0.18323287 -0.2129733 -0.17930342 -388.95243 0 366700 -388.95243 -388.95243 -0.028533739 -0.032099938 -0.025440413 -0.028060866 -388.95243 0 366800 -388.95243 -388.95243 0.0013900955 -0.0094318054 0.0041485478 0.0094535443 -388.95243 0 366900 -388.95243 -388.95243 -5.8459827e-06 0.00013868629 -6.4938687e-05 -9.1285555e-05 -388.95243 0 367000 -388.95243 -388.95243 -4.1250653e-06 -2.8651516e-06 -9.4003844e-06 -1.0965995e-07 -388.95243 0 367011 -388.95243 -388.95243 1.5259386e-06 2.9946793e-07 1.8909916e-06 2.3873564e-06 -388.95243 0 Loop time of 0.718623 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 = -388.946145332 -388.952427627 -388.952427627 Force two-norm initial, final = 0.782874 6.26525e-09 Force max component initial, final = 0.650817 2.84292e-09 Final line search alpha, max atom move = 1 2.84292e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59319 | 0.59319 | 0.59319 | 0.0 | 82.55 Neigh | 0.029346 | 0.029346 | 0.029346 | 0.0 | 4.08 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 3.21 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.07191 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367011 -389.04805 -389.04805 -390.41399 -260.06467 -81.015952 -830.16134 -389.04805 0 367100 -389.05805 -389.05805 15.975408 23.095523 10.210733 14.61997 -389.05805 0 367200 -389.05837 -389.05837 -0.19946158 0.00063581048 -0.50739345 -0.091627095 -389.05837 0 367300 -389.05838 -389.05838 0.45684384 0.38869632 0.448454 0.53338118 -389.05838 0 367400 -389.05838 -389.05838 0.0089702472 0.044577394 -0.031051048 0.013384395 -389.05838 0 367500 -389.05838 -389.05838 0.00081146181 0.00049959841 0.00093675803 0.000998029 -389.05838 0 367600 -389.05838 -389.05838 4.3599045e-07 4.3510972e-06 -4.1372429e-06 1.0941171e-06 -389.05838 0 367700 -389.05838 -389.05838 4.8055588e-07 7.3729549e-07 1.2730267e-07 5.7706948e-07 -389.05838 0 367800 -389.05838 -389.05838 -1.9453202e-09 -1.7115768e-09 -2.6213866e-09 -1.5029972e-09 -389.05838 0 367806 -389.05838 -389.05838 1.9573561e-10 -1.7662406e-08 6.432106e-10 1.7606402e-08 -389.05838 0 Loop time of 0.626572 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04804828 -389.058378545 -389.058378545 Force two-norm initial, final = 1.07421 3.04313e-11 Force max component initial, final = 0.988071 2.10053e-11 Final line search alpha, max atom move = 1 2.10053e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5182 | 0.5182 | 0.5182 | 0.0 | 82.70 Neigh | 0.023179 | 0.023179 | 0.023179 | 0.0 | 3.70 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 3.18 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.14 Other | | 0.06425 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 367806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367806 -389.16549 -389.16549 -364.24549 -180.33761 -110.86476 -801.5341 -389.16549 0 367900 -389.17417 -389.17417 2.2308631 5.7298425 -1.2262155 2.1889622 -389.17417 0 368000 -389.17427 -389.17427 0.81735046 1.0018847 0.80907423 0.64109241 -389.17427 0 368100 -389.17427 -389.17427 -1.8483828 -1.6410859 -2.7363261 -1.1677363 -389.17427 0 368200 -389.17427 -389.17427 -0.13972557 -0.27651536 -0.1142206 -0.028440752 -389.17427 0 368300 -389.17427 -389.17427 0.0063699185 -0.046316817 0.017209028 0.048217545 -389.17427 0 368336 -389.17427 -389.17427 0.0002202638 0.00048426637 -0.0005960561 0.00077258114 -389.17427 0 Loop time of 0.44741 on 1 procs for 530 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165487404 -389.17427102 -389.17427102 Force two-norm initial, final = 1.02691 4.20629e-06 Force max component initial, final = 0.953231 9.19004e-07 Final line search alpha, max atom move = 1 9.19004e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36899 | 0.36899 | 0.36899 | 0.0 | 82.47 Neigh | 0.024021 | 0.024021 | 0.024021 | 0.0 | 5.37 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 3.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.04026 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 368336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368336 -389.27833 -389.27833 -305.37562 -143.88522 -82.678205 -689.56344 -389.27833 0 368400 -389.28502 -389.28502 -36.043163 -25.235173 -49.182093 -33.712224 -389.28502 0 368500 -389.28515 -389.28515 -5.2881911 3.2745243 -5.1406602 -13.998437 -389.28515 0 368600 -389.28516 -389.28516 -0.37753869 -0.81751339 -0.59403257 0.27892988 -389.28516 0 368700 -389.28516 -389.28516 -0.14534629 0.043272727 -0.48702102 0.0077094202 -389.28516 0 368800 -389.28516 -389.28516 -0.23705502 -0.1820483 -0.25395062 -0.27516615 -389.28516 0 368900 -389.28516 -389.28516 -0.047670891 -0.05031303 -0.037640777 -0.055058866 -389.28516 0 369000 -389.28516 -389.28516 -0.0070982038 -0.022277822 -0.019731614 0.020714824 -389.28516 0 369100 -389.28516 -389.28516 -0.00090316115 -0.0022736855 0.00088771869 -0.0013235166 -389.28516 0 369200 -389.28516 -389.28516 -0.00033120832 -2.2784455e-05 -0.0006843874 -0.00028645312 -389.28516 0 369300 -389.28516 -389.28516 -6.8014721e-07 -2.7316223e-07 7.39389e-06 -9.1611694e-06 -389.28516 0 369373 -389.28516 -389.28516 -1.4318178e-07 -3.7128117e-07 2.139806e-07 -2.7224476e-07 -389.28516 0 Loop time of 0.807065 on 1 procs for 1037 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278326161 -389.285155635 -389.285155635 Force two-norm initial, final = 0.887448 6.16748e-10 Force max component initial, final = 0.819585 4.41041e-10 Final line search alpha, max atom move = 1 4.41041e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67709 | 0.67709 | 0.67709 | 0.0 | 83.89 Neigh | 0.020096 | 0.020096 | 0.020096 | 0.0 | 2.49 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 3.15 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.14 Other | | 0.08317 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 369373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369373 -389.37476 -389.37476 -244.54697 -99.766809 -106.27427 -527.59984 -389.37476 0 369400 -389.37927 -389.37927 -18.735138 -23.452648 -23.502203 -9.2505639 -389.37927 0 369500 -389.37953 -389.37953 8.0084277 11.706134 16.55626 -4.2371109 -389.37953 0 369600 -389.37955 -389.37955 -0.16050955 -0.2885505 0.16914324 -0.3621214 -389.37955 0 369700 -389.37955 -389.37955 -0.58327893 -0.56237943 -0.48041554 -0.70704182 -389.37955 0 369800 -389.37955 -389.37955 -0.01450589 -0.011949293 -0.017323074 -0.014245303 -389.37955 0 369878 -389.37955 -389.37955 -0.0013605464 -0.0059033515 3.4575896e-05 0.0017871362 -389.37955 0 Loop time of 0.425147 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374760375 -389.379549263 -389.379549263 Force two-norm initial, final = 0.692886 7.34729e-06 Force max component initial, final = 0.626812 7.00981e-06 Final line search alpha, max atom move = 1 7.00981e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 76.06 Neigh | 0.046849 | 0.046849 | 0.046849 | 0.0 | 11.02 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.46 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.12 Other | | 0.03963 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369878 -389.44768 -389.44768 -157.71385 -27.402976 -100.73513 -345.00345 -389.44768 0 369900 -389.45012 -389.45012 16.008928 -10.368519 42.019824 16.37548 -389.45012 0 370000 -389.45034 -389.45034 -13.043751 -9.7328503 -9.2760557 -20.122348 -389.45034 0 370100 -389.45034 -389.45034 -1.2873769 0.080130551 -3.2963777 -0.64588342 -389.45034 0 370200 -389.45034 -389.45034 -1.3204169 0.28207381 -2.1622783 -2.0810463 -389.45034 0 370300 -389.45034 -389.45034 -0.018207392 -0.016589207 -0.017657213 -0.020375755 -389.45034 0 370400 -389.45034 -389.45034 -0.021582719 -0.021769504 -0.014662013 -0.02831664 -389.45034 0 370500 -389.45034 -389.45034 0.00038380609 -0.0042755725 -0.0006110834 0.0060380742 -389.45034 0 370600 -389.45034 -389.45034 0.00066096082 0.0015640676 0.0015383928 -0.0011195779 -389.45034 0 370617 -389.45034 -389.45034 -0.00011509203 -0.0059802763 0.0032070643 0.0024279359 -389.45034 0 Loop time of 0.560761 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 = -389.447682221 -389.450344099 -389.450344099 Force two-norm initial, final = 0.464653 9.06794e-06 Force max component initial, final = 0.40973 7.09924e-06 Final line search alpha, max atom move = 1 7.09924e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47105 | 0.47105 | 0.47105 | 0.0 | 84.00 Neigh | 0.013492 | 0.013492 | 0.013492 | 0.0 | 2.41 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 3.18 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05748 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 370617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370617 -389.49194 -389.49194 -131.4663 -31.989674 -145.96887 -216.44036 -389.49194 0 370700 -389.49301 -389.49301 6.0765021 4.7897714 8.6039128 4.8358222 -389.49301 0 370800 -389.49303 -389.49303 -0.094016597 -0.9552301 1.3290343 -0.65585397 -389.49303 0 370900 -389.49303 -389.49303 0.12276644 0.13156639 0.12266791 0.11406502 -389.49303 0 370991 -389.49303 -389.49303 -0.0020500174 -0.019156925 0.0092418756 0.0037649972 -389.49303 0 Loop time of 0.303173 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 = -389.491936693 -389.493031162 -389.493031162 Force two-norm initial, final = 0.333424 2.65503e-05 Force max component initial, final = 0.256983 2.27384e-05 Final line search alpha, max atom move = 1 2.27384e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2421 | 0.2421 | 0.2421 | 0.0 | 79.85 Neigh | 0.020612 | 0.020612 | 0.020612 | 0.0 | 6.80 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 3.33 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.02988 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 370991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370991 -389.5034 -389.5034 -17.94927 62.104158 -58.954257 -56.997713 -389.5034 0 371000 -389.50342 -389.50342 10.743915 10.618753 14.327846 7.2851465 -389.50342 0 371100 -389.50343 -389.50343 -0.062415847 -0.027514537 -0.054365766 -0.10536724 -389.50343 0 371200 -389.50343 -389.50343 -0.051041681 -0.11596908 -0.056824172 0.01966821 -389.50343 0 371300 -389.50343 -389.50343 -0.093262752 -0.1511004 -0.16498038 0.036292528 -389.50343 0 371400 -389.50343 -389.50343 -0.00011475051 -0.0046450126 -0.0060085752 0.010309336 -389.50343 0 371482 -389.50343 -389.50343 7.4903298e-06 1.1567556e-05 -0.00023225009 0.00024315353 -389.50343 0 Loop time of 0.378221 on 1 procs for 491 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 = -389.503404323 -389.503426664 -389.503426664 Force two-norm initial, final = 0.122361 4.69045e-07 Force max component initial, final = 0.0737242 2.8866e-07 Final line search alpha, max atom move = 1 2.8866e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32258 | 0.32258 | 0.32258 | 0.0 | 85.29 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 1.00 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 3.07 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.14 Other | | 0.03962 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371482 -389.48064 -389.48064 41.122604 71.811496 -19.295557 70.851874 -389.48064 0 371500 -389.48118 -389.48118 -3.5587791 -3.3922761 0.51988703 -7.8039481 -389.48118 0 371600 -389.4812 -389.4812 -0.21483259 -0.44702186 0.10766389 -0.3051398 -389.4812 0 371700 -389.4812 -389.4812 -0.46731701 -0.48332604 -0.35888274 -0.55974224 -389.4812 0 371800 -389.4812 -389.4812 -0.14896185 -0.11100459 -0.06980827 -0.26607268 -389.4812 0 371900 -389.4812 -389.4812 -0.002503797 -0.017724092 -0.0052315338 0.015444235 -389.4812 0 372000 -389.4812 -389.4812 0.00032949345 0.00026240574 0.00032967875 0.00039639586 -389.4812 0 372100 -389.4812 -389.4812 3.4192808e-06 6.1082893e-06 3.4463884e-06 7.0316474e-07 -389.4812 0 372162 -389.4812 -389.4812 2.7424132e-08 1.1679783e-06 -2.2172884e-06 1.1315825e-06 -389.4812 0 Loop time of 0.510652 on 1 procs for 680 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 = -389.480644238 -389.481198264 -389.481198264 Force two-norm initial, final = 0.156393 3.31122e-09 Force max component initial, final = 0.0852457 2.63233e-09 Final line search alpha, max atom move = 1 2.63233e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43052 | 0.43052 | 0.43052 | 0.0 | 84.31 Neigh | 0.013301 | 0.013301 | 0.013301 | 0.0 | 2.60 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 3.08 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.13 Other | | 0.0503 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 372162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372162 -389.43149 -389.43149 114.18948 52.881009 45.412971 244.27447 -389.43149 0 372200 -389.43296 -389.43296 -6.0226857 0.40961896 -5.6556699 -12.822006 -389.43296 0 372300 -389.43299 -389.43299 0.27397043 -2.3912657 2.2909624 0.92221462 -389.43299 0 372400 -389.43299 -389.43299 -0.28729859 -0.3542271 -0.23683952 -0.27082914 -389.43299 0 372500 -389.43299 -389.43299 -0.024935201 -0.021847115 -0.024569567 -0.028388922 -389.43299 0 372537 -389.43299 -389.43299 0.0012349587 0.0090350362 0.0052191427 -0.010549303 -389.43299 0 Loop time of 0.300624 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431493343 -389.432994039 -389.432994039 Force two-norm initial, final = 0.33811 1.77732e-05 Force max component initial, final = 0.289989 1.25231e-05 Final line search alpha, max atom move = 1 1.25231e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.242 | 0.242 | 0.242 | 0.0 | 80.50 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 5.93 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 3.34 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.13 Other | | 0.0303 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 372537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372537 -389.36403 -389.36403 162.16535 22.22358 84.086503 380.18596 -389.36403 0 372600 -389.36644 -389.36644 2.5942412 0.69236195 4.3197158 2.770646 -389.36644 0 372700 -389.36647 -389.36647 0.20865367 -0.36628793 0.73797024 0.25427871 -389.36647 0 372800 -389.36647 -389.36647 -0.28956353 -0.31129585 -0.38403419 -0.17336056 -389.36647 0 372900 -389.36647 -389.36647 0.25648092 0.92329158 1.1162222 -1.270071 -389.36647 0 373000 -389.36647 -389.36647 0.002060266 0.0060059501 0.0090435419 -0.0088686941 -389.36647 0 373100 -389.36647 -389.36647 0.0056105998 0.0055018407 0.0042171807 0.007112778 -389.36647 0 373200 -389.36647 -389.36647 4.0498944e-05 2.2623501e-05 0.00021406198 -0.00011518865 -389.36647 0 373300 -389.36647 -389.36647 2.1890353e-06 5.3863995e-06 3.5422538e-07 8.264811e-07 -389.36647 0 373400 -389.36647 -389.36647 -2.243166e-09 1.839398e-09 -8.8669952e-09 2.9809916e-10 -389.36647 0 373484 -389.36647 -389.36647 -5.3240041e-09 -5.6749532e-09 -3.3840506e-09 -6.9130083e-09 -389.36647 0 Loop time of 0.715527 on 1 procs for 947 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 = -389.364031054 -389.366470225 -389.366470225 Force two-norm initial, final = 0.499599 1.14234e-11 Force max component initial, final = 0.451407 8.20731e-12 Final line search alpha, max atom move = 1 8.20731e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60239 | 0.60239 | 0.60239 | 0.0 | 84.19 Neigh | 0.015818 | 0.015818 | 0.015818 | 0.0 | 2.21 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 3.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.13 Other | | 0.07366 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 373484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373484 -389.31011 -389.31011 104.41759 -3.3378893 20.583856 296.00681 -389.31011 0 373500 -389.31115 -389.31115 -26.794474 -36.978169 -43.310182 -0.095070828 -389.31115 0 373600 -389.31129 -389.31129 -1.6154903 1.7661922 -4.8966352 -1.7160281 -389.31129 0 373700 -389.3113 -389.3113 0.11281394 -0.64039819 -1.0434577 2.0222978 -389.3113 0 373800 -389.3113 -389.3113 0.011589502 0.019323358 0.0042017301 0.011243418 -389.3113 0 373900 -389.3113 -389.3113 0.00036558312 -0.016942744 0.013889271 0.0041502224 -389.3113 0 374000 -389.3113 -389.3113 0.001424109 0.0033034465 0.0022018944 -0.001233014 -389.3113 0 374100 -389.3113 -389.3113 -0.002019322 -0.001400866 -0.0040031584 -0.00065394162 -389.3113 0 374200 -389.3113 -389.3113 0.00010634417 0.00059158361 0.0013094512 -0.0015820023 -389.3113 0 374212 -389.3113 -389.3113 0.00030843404 -0.0027346268 -0.013690381 0.01735031 -389.3113 0 Loop time of 0.554318 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310105335 -389.311300775 -389.311300775 Force two-norm initial, final = 0.373745 2.65648e-05 Force max component initial, final = 0.351537 2.06028e-05 Final line search alpha, max atom move = 1 2.06028e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4521 | 0.4521 | 0.4521 | 0.0 | 81.56 Neigh | 0.028509 | 0.028509 | 0.028509 | 0.0 | 5.14 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 3.25 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.14 Other | | 0.05479 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 374212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374212 -389.22481 -389.22481 220.10728 32.610023 104.63766 523.07415 -389.22481 0 374300 -389.22856 -389.22856 5.2620134 8.0418799 1.0718882 6.6722722 -389.22856 0 374400 -389.22861 -389.22861 -0.57961446 -0.028767269 -1.1192501 -0.59082603 -389.22861 0 374500 -389.22861 -389.22861 0.041872556 -0.09988113 0.0075284261 0.21797037 -389.22861 0 374600 -389.22861 -389.22861 -0.074881554 0.33153914 -0.37191328 -0.18427053 -389.22861 0 374700 -389.22861 -389.22861 -0.015238492 -0.0074691011 -0.01683426 -0.021412114 -389.22861 0 374800 -389.22861 -389.22861 -4.2580845e-05 5.1533605e-06 0.00030459616 -0.00043749205 -389.22861 0 374900 -389.22861 -389.22861 -1.6201739e-06 -1.3562139e-06 -5.8775612e-06 2.3732533e-06 -389.22861 0 375000 -389.22861 -389.22861 -2.9033363e-08 6.5909451e-08 -8.450627e-08 -6.850327e-08 -389.22861 0 375100 -389.22861 -389.22861 2.5978736e-09 -1.2281964e-09 6.1422609e-09 2.8795564e-09 -389.22861 0 375125 -389.22861 -389.22861 1.7098433e-11 8.4849087e-10 1.1932909e-09 -1.9904865e-09 -389.22861 0 Loop time of 0.710288 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224812121 -389.228606657 -389.228606657 Force two-norm initial, final = 0.673853 3.61592e-12 Force max component initial, final = 0.6213 2.36403e-12 Final line search alpha, max atom move = 1 2.36403e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58612 | 0.58612 | 0.58612 | 0.0 | 82.52 Neigh | 0.02894 | 0.02894 | 0.02894 | 0.0 | 4.07 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 3.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.14 Other | | 0.07147 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375125 -389.14421 -389.14421 226.39323 58.705285 103.33904 517.13536 -389.14421 0 375200 -389.1477 -389.1477 6.0269253 11.172856 7.046523 -0.13860263 -389.1477 0 375300 -389.14776 -389.14776 2.2221626 -0.30024746 5.224793 1.7419422 -389.14776 0 375400 -389.14776 -389.14776 0.033986596 0.036898641 0.049166796 0.015894349 -389.14776 0 375500 -389.14776 -389.14776 -0.001057456 0.018248324 -0.0019737028 -0.019446989 -389.14776 0 375600 -389.14776 -389.14776 -4.2035996e-06 6.1516135e-05 0.00058506763 -0.00065919456 -389.14776 0 375607 -389.14776 -389.14776 -5.1450297e-06 3.6615565e-05 6.394528e-06 -5.8445182e-05 -389.14776 0 Loop time of 0.376325 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14420752 -389.147761319 -389.147761319 Force two-norm initial, final = 0.665744 2.44292e-07 Force max component initial, final = 0.614447 6.9438e-08 Final line search alpha, max atom move = 1 6.9438e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30032 | 0.30032 | 0.30032 | 0.0 | 79.80 Neigh | 0.026988 | 0.026988 | 0.026988 | 0.0 | 7.17 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 3.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.03616 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 375607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375607 -389.07291 -389.07291 221.14329 98.809968 89.117939 475.50195 -389.07291 0 375700 -389.07587 -389.07587 42.033296 38.002642 47.656873 40.440374 -389.07587 0 375800 -389.07591 -389.07591 -0.12657371 -0.43909195 0.22055731 -0.1611865 -389.07591 0 375900 -389.07591 -389.07591 0.49983585 1.663479 -0.11385923 -0.050112236 -389.07591 0 376000 -389.07591 -389.07591 -0.10960597 -0.22382017 0.018806796 -0.12380454 -389.07591 0 376100 -389.07591 -389.07591 -0.0068686745 0.011068397 -0.059063693 0.027389273 -389.07591 0 376169 -389.07591 -389.07591 0.087439545 0.10582617 0.090857491 0.065634977 -389.07591 0 Loop time of 0.433493 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072907277 -389.075907708 -389.075907708 Force two-norm initial, final = 0.61649 0.00019322 Force max component initial, final = 0.565177 0.000125825 Final line search alpha, max atom move = 1 0.000125825 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 79.66 Neigh | 0.032148 | 0.032148 | 0.032148 | 0.0 | 7.42 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 3.30 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.12 Other | | 0.04107 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 376169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376169 -389.01584 -389.01584 191.11822 88.964626 65.436944 418.95309 -389.01584 0 376200 -389.01794 -389.01794 17.619678 -15.380755 55.863226 12.376563 -389.01794 0 376300 -389.01809 -389.01809 -0.97893161 -1.7642713 -1.0710302 -0.10149335 -389.01809 0 376400 -389.01809 -389.01809 -0.35712154 -0.24862907 -1.3847845 0.56204891 -389.01809 0 376500 -389.01809 -389.01809 0.37183132 0.3513605 0.43942373 0.32470974 -389.01809 0 376600 -389.01809 -389.01809 -0.0064229575 -0.016715687 0.00016858292 -0.0027217687 -389.01809 0 376700 -389.01809 -389.01809 -0.0027610872 -0.0064020857 -0.0017453467 -0.00013582934 -389.01809 0 376800 -389.01809 -389.01809 3.5464937e-07 5.568119e-06 3.0337032e-06 -7.5378742e-06 -389.01809 0 376900 -389.01809 -389.01809 -6.6334339e-06 -7.1304399e-06 -6.607573e-06 -6.1622889e-06 -389.01809 0 376979 -389.01809 -389.01809 -4.5721632e-09 -1.2770078e-09 -3.0730912e-09 -9.3663907e-09 -389.01809 0 Loop time of 0.670298 on 1 procs for 810 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015840085 -389.018092344 -389.018092344 Force two-norm initial, final = 0.537779 4.0929e-11 Force max component initial, final = 0.498147 1.1136e-11 Final line search alpha, max atom move = 1 1.1136e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54489 | 0.54489 | 0.54489 | 0.0 | 81.29 Neigh | 0.020712 | 0.020712 | 0.020712 | 0.0 | 3.09 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.13 Other | | 0.08408 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 376979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376979 -388.97108 -388.97108 78.57087 -62.827478 6.2239251 292.31616 -388.97108 0 377000 -388.97198 -388.97198 50.747354 111.02286 44.853664 -3.634459 -388.97198 0 377100 -388.97219 -388.97219 -0.4822817 -0.78155379 -0.46749198 -0.19779932 -388.97219 0 377200 -388.97219 -388.97219 0.046122381 0.20622808 -0.26624992 0.19838898 -388.97219 0 377300 -388.97219 -388.97219 0.16945279 0.088323816 0.23757656 0.18245799 -388.97219 0 377400 -388.97219 -388.97219 -0.0068037284 -0.0031222865 0.084213212 -0.10150211 -388.97219 0 377423 -388.97219 -388.97219 0.010948893 0.012056287 0.0094449387 0.011345453 -388.97219 0 Loop time of 0.368792 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 = -388.971076682 -388.972189839 -388.972189839 Force two-norm initial, final = 0.370202 2.44228e-05 Force max component initial, final = 0.347688 1.43442e-05 Final line search alpha, max atom move = 1 1.43442e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29205 | 0.29205 | 0.29205 | 0.0 | 79.19 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 7.54 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 3.35 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03605 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 377423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377423 -388.93858 -388.93858 128.82312 88.127365 8.9234817 289.41852 -388.93858 0 377500 -388.93959 -388.93959 -3.6103589 2.0970295 -7.0220068 -5.9060992 -388.93959 0 377600 -388.93962 -388.93962 0.30248195 0.53482426 0.080325874 0.29229572 -388.93962 0 377700 -388.93962 -388.93962 0.48224707 0.59979 0.38171423 0.46523699 -388.93962 0 377800 -388.93962 -388.93962 0.012016227 -0.0024082707 0.019630851 0.018826102 -388.93962 0 377900 -388.93962 -388.93962 -0.0010164339 -0.0093938609 -0.0024680567 0.0088126159 -388.93962 0 378000 -388.93962 -388.93962 0.0008514619 -0.0015926248 0.0035018315 0.00064517902 -388.93962 0 378100 -388.93962 -388.93962 -0.0001437769 -0.00045478025 -7.4953395e-05 9.8402929e-05 -388.93962 0 378200 -388.93962 -388.93962 3.2362688e-08 -2.5936615e-07 4.5504787e-07 -9.8593655e-08 -388.93962 0 378281 -388.93962 -388.93962 -7.7981645e-09 -7.838337e-09 -8.394721e-09 -7.1614356e-09 -388.93962 0 Loop time of 0.659855 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938583463 -388.939619645 -388.939619645 Force two-norm initial, final = 0.37123 2.14357e-11 Force max component initial, final = 0.344308 9.991e-12 Final line search alpha, max atom move = 1 9.991e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54524 | 0.54524 | 0.54524 | 0.0 | 82.63 Neigh | 0.025497 | 0.025497 | 0.025497 | 0.0 | 3.86 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 3.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.13 Other | | 0.06658 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 378281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378281 -388.92302 -388.92302 189.9919 250.59508 23.48091 295.89972 -388.92302 0 378300 -388.92374 -388.92374 1.1713153 5.7879091 7.6166802 -9.8906434 -388.92374 0 378400 -388.92405 -388.92405 -1.0605087 -1.2187857 -1.1778135 -0.78492706 -388.92405 0 378500 -388.92406 -388.92406 1.208777 1.0061359 1.1631191 1.4570758 -388.92406 0 378600 -388.92406 -388.92406 0.031094865 0.033348331 0.031184603 0.02875166 -388.92406 0 378635 -388.92406 -388.92406 -0.020719378 -0.021167087 -0.02026631 -0.020724737 -388.92406 0 Loop time of 0.291994 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.923018954 -388.924058002 -388.924058002 Force two-norm initial, final = 0.468594 5.32658e-05 Force max component initial, final = 0.352114 2.51922e-05 Final line search alpha, max atom move = 1 2.51922e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21816 | 0.21816 | 0.21816 | 0.0 | 74.71 Neigh | 0.036446 | 0.036446 | 0.036446 | 0.0 | 12.48 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 3.53 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.11 Other | | 0.02668 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378635 -388.92252 -388.92252 69.579926 25.244645 16.905594 166.58954 -388.92252 0 378700 -388.92267 -388.92267 -8.6888026 -15.252465 -11.432439 0.61849662 -388.92267 0 378800 -388.92268 -388.92268 0.54504509 0.53788581 0.53019235 0.56705711 -388.92268 0 378900 -388.92268 -388.92268 0.063988676 0.033623069 0.25404073 -0.09569777 -388.92268 0 379000 -388.92268 -388.92268 -0.021183389 -0.027179839 -0.016457662 -0.019912665 -388.92268 0 379100 -388.92268 -388.92268 0.00029769541 0.00035687351 0.00026419634 0.00027201637 -388.92268 0 379200 -388.92268 -388.92268 4.7570168e-08 1.6248426e-06 -1.2947253e-06 -1.8740684e-07 -388.92268 0 379240 -388.92268 -388.92268 -4.9095614e-10 -1.3270484e-07 2.6564523e-08 1.0466745e-07 -388.92268 0 Loop time of 0.441351 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 = -388.922517372 -388.922678337 -388.922678337 Force two-norm initial, final = 0.202732 2.12875e-10 Force max component initial, final = 0.198312 1.57995e-10 Final line search alpha, max atom move = 1 1.57995e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37167 | 0.37167 | 0.37167 | 0.0 | 84.21 Neigh | 0.010594 | 0.010594 | 0.010594 | 0.0 | 2.40 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 3.17 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.13 Other | | 0.04445 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 379240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379240 -388.93224 -388.93224 -135.8587 -186.56 -32.078025 -188.93807 -388.93224 0 379300 -388.93266 -388.93266 5.6926596 -3.3784182 14.72671 5.7296872 -388.93266 0 379400 -388.93268 -388.93268 1.0624458 -0.32387847 1.8781626 1.6330533 -388.93268 0 379500 -388.93268 -388.93268 -0.51613334 -0.65322473 -0.76163685 -0.13353846 -388.93268 0 379600 -388.93268 -388.93268 -0.010564719 -0.0055806797 -0.0021440459 -0.023969432 -388.93268 0 379700 -388.93268 -388.93268 -0.00078378699 -0.0080529581 0.0090092337 -0.0033076366 -388.93268 0 379800 -388.93268 -388.93268 0.00058815459 0.00095134609 0.00096873352 -0.00015561585 -388.93268 0 379900 -388.93268 -388.93268 1.6769835e-06 -5.0358483e-05 1.0369148e-05 4.5020286e-05 -388.93268 0 380000 -388.93268 -388.93268 -1.9608839e-08 -1.6572408e-08 2.7858675e-07 -3.2084086e-07 -388.93268 0 380100 -388.93268 -388.93268 -1.7478905e-09 -5.100575e-09 1.8224077e-08 -1.8367173e-08 -388.93268 0 380200 -388.93268 -388.93268 -9.1005892e-10 -1.5821406e-09 7.1798311e-10 -1.8660192e-09 -388.93268 0 380216 -388.93268 -388.93268 -2.2381981e-09 -2.673109e-09 -1.5676194e-09 -2.4738658e-09 -388.93268 0 Loop time of 0.748421 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932244398 -388.932678782 -388.932678782 Force two-norm initial, final = 0.323576 5.48885e-12 Force max component initial, final = 0.224943 3.18244e-12 Final line search alpha, max atom move = 1 3.18244e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62035 | 0.62035 | 0.62035 | 0.0 | 82.89 Neigh | 0.027497 | 0.027497 | 0.027497 | 0.0 | 3.67 Comm | 0.023802 | 0.023802 | 0.023802 | 0.0 | 3.18 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.13 Other | | 0.07565 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 380216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380216 -388.95689 -388.95689 -121.63415 -128.02759 -20.111616 -216.76325 -388.95689 0 380300 -388.95753 -388.95753 15.619884 14.012204 28.524453 4.3229945 -388.95753 0 380400 -388.95753 -388.95753 1.0164185 0.82890035 1.6325616 0.58779356 -388.95753 0 380500 -388.95753 -388.95753 -0.04640263 0.98521446 -0.053486134 -1.0709362 -388.95753 0 380600 -388.95753 -388.95753 -1.2153957 -0.58861945 -2.6554576 -0.40211 -388.95753 0 380700 -388.95753 -388.95753 -0.11165055 -0.11086037 -0.13660542 -0.087485858 -388.95753 0 380800 -388.95753 -388.95753 -0.14882056 -0.34336089 0.068271448 -0.17137223 -388.95753 0 380900 -388.95753 -388.95753 -0.13950351 -0.10214302 -0.16876684 -0.14760067 -388.95753 0 381000 -388.95753 -388.95753 0.003132087 0.0036588262 0.0068799439 -0.001142509 -388.95753 0 381100 -388.95753 -388.95753 -0.0079150155 -0.0056309998 0.014463939 -0.032577986 -388.95753 0 381200 -388.95753 -388.95753 -0.006313941 -0.0065369694 -0.0077837593 -0.0046210944 -388.95753 0 381300 -388.95753 -388.95753 1.6613264e-07 1.8388477e-05 -1.4839282e-05 -3.0507969e-06 -388.95753 0 381400 -388.95753 -388.95753 -9.6981837e-07 3.4669143e-06 -3.1602175e-06 -3.2161519e-06 -388.95753 0 381458 -388.95753 -388.95753 3.141705e-08 4.7853852e-08 3.7062667e-08 9.3346311e-09 -388.95753 0 Loop time of 0.935622 on 1 procs for 1242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956893966 -388.957530823 -388.957530823 Force two-norm initial, final = 0.310422 7.32209e-11 Force max component initial, final = 0.258015 5.69572e-11 Final line search alpha, max atom move = 1 5.69572e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7894 | 0.7894 | 0.7894 | 0.0 | 84.37 Neigh | 0.020709 | 0.020709 | 0.020709 | 0.0 | 2.21 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 3.10 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.14 Other | | 0.09499 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 381458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381458 -388.99355 -388.99355 -67.476524 20.279874 -14.271179 -208.43827 -388.99355 0 381500 -388.99418 -388.99418 5.2459895 6.0308502 0.090018061 9.6171004 -388.99418 0 381600 -388.99421 -388.99421 -0.93116528 -4.6142203 0.71614204 1.1045825 -388.99421 0 381700 -388.99421 -388.99421 -0.38944828 -0.5793566 -0.034776584 -0.55421167 -388.99421 0 381800 -388.99421 -388.99421 -0.25501545 -0.080952065 -0.30667496 -0.37741933 -388.99421 0 381900 -388.99421 -388.99421 0.00026563402 -0.0016755649 0.0042002327 -0.0017277657 -388.99421 0 382000 -388.99421 -388.99421 -0.0098460332 -0.0090769465 -0.0081500022 -0.012311151 -388.99421 0 382100 -388.99421 -388.99421 -0.00027625256 -0.0002959462 -0.00025312954 -0.00027968193 -388.99421 0 382200 -388.99421 -388.99421 -8.944896e-06 -1.2121893e-05 -1.1068291e-05 -3.6445043e-06 -388.99421 0 382300 -388.99421 -388.99421 -9.7116504e-08 -1.9735674e-07 -6.7087795e-08 -2.6904979e-08 -388.99421 0 382363 -388.99421 -388.99421 5.6993898e-09 4.5626584e-09 3.4467681e-09 9.0887429e-09 -388.99421 0 Loop time of 0.668759 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993547097 -388.994211716 -388.994211716 Force two-norm initial, final = 0.263612 1.79317e-11 Force max component initial, final = 0.248058 1.08172e-11 Final line search alpha, max atom move = 1 1.08172e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56448 | 0.56448 | 0.56448 | 0.0 | 84.41 Neigh | 0.015503 | 0.015503 | 0.015503 | 0.0 | 2.32 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 3.09 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.14 Other | | 0.06701 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 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 : 382363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382363 -389.03862 -389.03862 -122.31689 -37.986138 -48.786749 -280.17777 -389.03862 0 382400 -389.03982 -389.03982 6.8466086 7.1749579 6.2017309 7.1631371 -389.03982 0 382500 -389.03988 -389.03988 -3.6388315 -8.4381553 -2.3138024 -0.16453695 -389.03988 0 382600 -389.03988 -389.03988 0.16118143 0.24106481 0.29394946 -0.051469964 -389.03988 0 382700 -389.03988 -389.03988 0.14703966 0.021189646 0.30416923 0.11576011 -389.03988 0 382800 -389.03988 -389.03988 0.10654607 0.061304856 0.1116887 0.14664465 -389.03988 0 382900 -389.03988 -389.03988 0.038481809 0.017180887 -0.091738234 0.19000277 -389.03988 0 383000 -389.03988 -389.03988 0.020842431 -0.039230913 0.10689545 -0.0051372415 -389.03988 0 383100 -389.03988 -389.03988 0.14180126 0.15103074 0.13795675 0.13641629 -389.03988 0 383200 -389.03988 -389.03988 -0.0019648193 -0.0016986001 -0.0028214513 -0.0013744066 -389.03988 0 383300 -389.03988 -389.03988 1.4804135e-05 1.7302801e-05 1.8628373e-05 8.4812297e-06 -389.03988 0 383337 -389.03988 -389.03988 1.0834248e-05 3.6369735e-05 2.528728e-05 -2.9154271e-05 -389.03988 0 Loop time of 0.705346 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038615795 -389.039877768 -389.039877768 Force two-norm initial, final = 0.360634 6.33306e-08 Force max component initial, final = 0.333394 4.32696e-08 Final line search alpha, max atom move = 1 4.32696e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59783 | 0.59783 | 0.59783 | 0.0 | 84.76 Neigh | 0.014535 | 0.014535 | 0.014535 | 0.0 | 2.06 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 3.08 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.14 Other | | 0.07015 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 383337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383337 -389.09505 -389.09505 -200.42628 -157.65159 -83.36455 -360.26272 -389.09505 0 383400 -389.09714 -389.09714 -4.8682419 -3.4398633 -5.6016963 -5.5631661 -389.09714 0 383500 -389.09718 -389.09718 0.90146772 -1.2091055 0.97952922 2.9339794 -389.09718 0 383600 -389.09718 -389.09718 0.72152343 0.55141946 0.494046 1.1191048 -389.09718 0 383700 -389.09718 -389.09718 0.037595791 0.19267745 -0.10126375 0.021373679 -389.09718 0 383800 -389.09718 -389.09718 -0.089972073 -0.11951507 -0.10829461 -0.042106539 -389.09718 0 383900 -389.09718 -389.09718 -0.011899672 -0.0061240662 -0.038644867 0.0090699179 -389.09718 0 384000 -389.09718 -389.09718 -0.0064383237 0.018908696 -0.030560727 -0.0076629405 -389.09718 0 384100 -389.09718 -389.09718 -0.0070180979 0.0043680682 0.009462787 -0.034885149 -389.09718 0 384200 -389.09718 -389.09718 4.5025702e-06 2.0557082e-05 1.6415823e-06 -8.6909539e-06 -389.09718 0 384300 -389.09718 -389.09718 -1.0986293e-07 -2.1442181e-06 -1.548409e-06 3.3630383e-06 -389.09718 0 384400 -389.09718 -389.09718 3.6224579e-08 -3.1320919e-08 1.7027496e-08 1.2296716e-07 -389.09718 0 384500 -389.09718 -389.09718 -2.56898e-10 -1.8243146e-10 1.8753177e-09 -2.4635803e-09 -389.09718 0 384600 -389.09718 -389.09718 -1.4954121e-09 1.8402567e-08 -2.1586714e-08 -1.30209e-09 -389.09718 0 384627 -389.09718 -389.09718 -5.3994808e-10 -2.7382076e-09 -3.7082553e-11 1.1554459e-09 -389.09718 0 Loop time of 0.953914 on 1 procs for 1290 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 = -389.095048832 -389.097179329 -389.097179329 Force two-norm initial, final = 0.502024 3.69286e-12 Force max component initial, final = 0.428603 3.25701e-12 Final line search alpha, max atom move = 1 3.25701e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80696 | 0.80696 | 0.80696 | 0.0 | 84.59 Neigh | 0.021886 | 0.021886 | 0.021886 | 0.0 | 2.29 Comm | 0.029208 | 0.029208 | 0.029208 | 0.0 | 3.06 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.13 Other | | 0.09441 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 384627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384627 -389.16027 -389.16027 -194.29466 -119.08535 -85.490997 -378.30762 -389.16027 0 384700 -389.16274 -389.16274 5.5298653 7.6894599 6.4718796 2.4282564 -389.16274 0 384800 -389.16277 -389.16277 -0.8365684 0.33378867 -0.47918616 -2.3643077 -389.16277 0 384900 -389.16277 -389.16277 -0.48640151 -0.74561819 -0.91022338 0.19663702 -389.16277 0 385000 -389.16277 -389.16277 0.086738956 0.10172164 0.087125331 0.0713699 -389.16277 0 385100 -389.16277 -389.16277 0.14235874 0.11859247 0.16218803 0.14629572 -389.16277 0 385200 -389.16277 -389.16277 0.062753218 0.11425813 0.029164365 0.044837155 -389.16277 0 385300 -389.16277 -389.16277 0.036497376 -0.030560546 0.077003726 0.063048948 -389.16277 0 385400 -389.16277 -389.16277 -0.0035166703 0.024347897 -0.027352185 -0.0075457225 -389.16277 0 385463 -389.16277 -389.16277 0.00011480947 0.00051363761 -0.00035200883 0.00018279962 -389.16277 0 Loop time of 0.626842 on 1 procs for 836 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 = -389.160267868 -389.162767704 -389.162767704 Force two-norm initial, final = 0.511115 9.09138e-07 Force max component initial, final = 0.449935 6.10735e-07 Final line search alpha, max atom move = 1 6.10735e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 81.23 Neigh | 0.040639 | 0.040639 | 0.040639 | 0.0 | 6.48 Comm | 0.019086 | 0.019086 | 0.019086 | 0.0 | 3.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.12 Other | | 0.05699 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 385463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385463 -389.2297 -389.2297 -304.62467 -155.04406 -96.686287 -662.14365 -389.2297 0 385500 -389.23454 -389.23454 9.7030475 -116.59883 67.483697 78.224279 -389.23454 0 385600 -389.23499 -389.23499 -35.723494 -35.590799 -41.284178 -30.295506 -389.23499 0 385700 -389.235 -389.235 -0.37571178 -0.35943406 -0.24401765 -0.52368363 -389.235 0 385800 -389.235 -389.235 0.034938765 0.024485546 -0.1035676 0.18389836 -389.235 0 385900 -389.235 -389.235 0.03210749 0.046326737 0.024304462 0.025691272 -389.235 0 386000 -389.235 -389.235 -2.9670705e-06 0.00021416741 -4.0186421e-05 -0.0001828822 -389.235 0 386100 -389.235 -389.235 1.0063241e-08 4.1770124e-06 -1.643578e-06 -2.5032447e-06 -389.235 0 386200 -389.235 -389.235 -1.796188e-08 -2.9400885e-07 1.7794251e-07 6.21807e-08 -389.235 0 386300 -389.235 -389.235 2.9641101e-08 3.0628734e-08 1.1311937e-08 4.6982634e-08 -389.235 0 386389 -389.235 -389.235 -2.2805486e-09 1.9314479e-09 -5.2141583e-09 -3.5589352e-09 -389.235 0 Loop time of 0.664051 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229696198 -389.235004127 -389.235004127 Force two-norm initial, final = 0.841107 8.59591e-12 Force max component initial, final = 0.787282 6.19541e-12 Final line search alpha, max atom move = 1 6.19541e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54257 | 0.54257 | 0.54257 | 0.0 | 81.71 Neigh | 0.035962 | 0.035962 | 0.035962 | 0.0 | 5.42 Comm | 0.021248 | 0.021248 | 0.021248 | 0.0 | 3.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.13 Other | | 0.06326 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 386389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386389 -389.30501 -389.30501 -250.42015 -98.187627 -77.102565 -575.97026 -389.30501 0 386400 -389.30801 -389.30801 -265.18947 -397.75993 -468.70726 70.898774 -389.30801 0 386500 -389.30913 -389.30913 -0.87892915 -6.4323266 -2.1819546 5.9774937 -389.30913 0 386600 -389.30915 -389.30915 0.91674601 0.022279353 0.62191577 2.1060429 -389.30915 0 386700 -389.30915 -389.30915 0.15977392 0.015885813 0.072445503 0.39099043 -389.30915 0 386800 -389.30915 -389.30915 -0.057306963 -0.069095647 -0.070729233 -0.032096009 -389.30915 0 386900 -389.30915 -389.30915 -0.012256304 -0.053484357 0.05527117 -0.038555725 -389.30915 0 387000 -389.30915 -389.30915 0.13858347 0.084331565 0.1732111 0.15820773 -389.30915 0 387100 -389.30915 -389.30915 0.0075501949 -0.018089687 -0.015563831 0.056304103 -389.30915 0 387200 -389.30915 -389.30915 0.00042955231 -0.0016785306 0.0015352167 0.0014319709 -389.30915 0 387239 -389.30915 -389.30915 -0.001597647 -0.0017658449 -0.0013990183 -0.0016280777 -389.30915 0 Loop time of 0.614618 on 1 procs for 850 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 = -389.305013524 -389.30915259 -389.30915259 Force two-norm initial, final = 0.727221 3.33204e-06 Force max component initial, final = 0.684453 2.09742e-06 Final line search alpha, max atom move = 1 2.09742e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49868 | 0.49868 | 0.49868 | 0.0 | 81.14 Neigh | 0.037991 | 0.037991 | 0.037991 | 0.0 | 6.18 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.20 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.13 Other | | 0.05734 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 387239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387239 -389.37115 -389.37115 -171.94426 -63.81203 -34.937228 -417.08352 -389.37115 0 387300 -389.3737 -389.3737 -9.6653801 -9.5339261 -26.822511 7.3602968 -389.3737 0 387400 -389.37373 -389.37373 -0.24809416 -0.49683084 -0.3023286 0.054876947 -389.37373 0 387500 -389.37373 -389.37373 0.16124294 0.37847849 0.87619226 -0.77094194 -389.37373 0 387600 -389.37373 -389.37373 -0.49656128 -0.5381638 -0.43194766 -0.51957238 -389.37373 0 387700 -389.37373 -389.37373 -0.024002738 -0.0088093553 0.01107902 -0.074277878 -389.37373 0 387800 -389.37373 -389.37373 -0.00077905875 -0.000266355 -0.0010891248 -0.00098169643 -389.37373 0 387900 -389.37373 -389.37373 -3.3120342e-05 -4.200194e-05 -1.7725223e-05 -3.9633863e-05 -389.37373 0 388000 -389.37373 -389.37373 1.0271986e-08 -4.7688371e-08 3.299031e-08 4.551402e-08 -389.37373 0 388100 -389.37373 -389.37373 -1.2760802e-08 -9.8494575e-09 -3.3550417e-08 5.117468e-09 -389.37373 0 388126 -389.37373 -389.37373 3.5083689e-09 1.4932373e-08 5.125245e-09 -9.5325114e-09 -389.37373 0 Loop time of 0.618224 on 1 procs for 887 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 = -389.371152974 -389.373731153 -389.373731153 Force two-norm initial, final = 0.529441 2.24245e-11 Force max component initial, final = 0.495444 1.77316e-11 Final line search alpha, max atom move = 1 1.77316e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51726 | 0.51726 | 0.51726 | 0.0 | 83.67 Neigh | 0.021244 | 0.021244 | 0.021244 | 0.0 | 3.44 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 3.15 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.13 Other | | 0.05931 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 57 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388126 -389.41788 -389.41788 -88.697442 -58.171797 17.268435 -225.18897 -389.41788 0 388200 -389.41907 -389.41907 -3.5708826 -1.1095791 -2.8541634 -6.7489054 -389.41907 0 388300 -389.41908 -389.41908 0.94130022 2.1655044 -0.1090468 0.76744304 -389.41908 0 388400 -389.41908 -389.41908 0.58530108 0.23226376 0.57972572 0.94391375 -389.41908 0 388500 -389.41908 -389.41908 -0.24615405 -0.27858009 -0.22162908 -0.23825299 -389.41908 0 388600 -389.41908 -389.41908 -0.00075006109 -0.006099747 0.0068516335 -0.0030020697 -389.41908 0 388700 -389.41908 -389.41908 -0.00029488024 0.00059601427 -0.00095931106 -0.00052134394 -389.41908 0 388755 -389.41908 -389.41908 0.00079133049 0.0017641214 0.00065330378 -4.3433665e-05 -389.41908 0 Loop time of 0.421218 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417883461 -389.419083517 -389.419083517 Force two-norm initial, final = 0.301995 2.23924e-06 Force max component initial, final = 0.267426 2.09463e-06 Final line search alpha, max atom move = 1 2.09463e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35903 | 0.35903 | 0.35903 | 0.0 | 85.24 Neigh | 0.0085382 | 0.0085382 | 0.0085382 | 0.0 | 2.03 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 3.02 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.13 Other | | 0.0403 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 388755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388755 -389.43836 -389.43836 8.3937893 -10.431403 78.187635 -42.574864 -389.43836 0 388800 -389.43858 -389.43858 6.0788598 4.2301218 7.8484672 6.1579903 -389.43858 0 388900 -389.43859 -389.43859 -0.065478517 0.027436442 -0.0099753009 -0.21389669 -389.43859 0 389000 -389.43859 -389.43859 -0.23592275 -0.20633175 -0.33722263 -0.16421386 -389.43859 0 389100 -389.43859 -389.43859 -0.043614262 0.021162594 -0.063032295 -0.088973083 -389.43859 0 389200 -389.43859 -389.43859 0.00019100863 8.0702956e-05 0.00082578099 -0.00033345806 -389.43859 0 389300 -389.43859 -389.43859 3.738288e-05 2.9814594e-05 0.00012666701 -4.4332961e-05 -389.43859 0 389342 -389.43859 -389.43859 3.1484056e-05 3.5280019e-05 2.978154e-05 2.9390609e-05 -389.43859 0 Loop time of 0.399038 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 = -389.438361493 -389.438589987 -389.438589987 Force two-norm initial, final = 0.119289 6.66296e-08 Force max component initial, final = 0.0928391 4.18898e-08 Final line search alpha, max atom move = 1 4.18898e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33839 | 0.33839 | 0.33839 | 0.0 | 84.80 Neigh | 0.010189 | 0.010189 | 0.010189 | 0.0 | 2.55 Comm | 0.012061 | 0.012061 | 0.012061 | 0.0 | 3.02 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.13 Other | | 0.03777 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 389342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389342 -389.43153 -389.43153 47.226479 45.259657 96.610242 -0.19046147 -389.43153 0 389400 -389.43173 -389.43173 -0.011006565 -0.055716096 0.053790971 -0.031094571 -389.43173 0 389500 -389.43173 -389.43173 -0.0013617771 -0.0015275273 -0.0011839381 -0.001373866 -389.43173 0 389600 -389.43173 -389.43173 -1.9365229e-05 -1.4102611e-05 -2.6645789e-05 -1.7347287e-05 -389.43173 0 389700 -389.43173 -389.43173 7.5293632e-06 6.9407077e-06 1.0772912e-05 4.8744698e-06 -389.43173 0 389800 -389.43173 -389.43173 1.677795e-07 1.9932237e-07 1.3727074e-07 1.667454e-07 -389.43173 0 389841 -389.43173 -389.43173 7.348135e-09 8.0647301e-09 1.0419668e-08 3.5600075e-09 -389.43173 0 Loop time of 0.328478 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431529791 -389.431729813 -389.431729813 Force two-norm initial, final = 0.139577 2.0798e-11 Force max component initial, final = 0.11471 1.2371e-11 Final line search alpha, max atom move = 1 1.2371e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28165 | 0.28165 | 0.28165 | 0.0 | 85.74 Neigh | 0.0050216 | 0.0050216 | 0.0050216 | 0.0 | 1.53 Comm | 0.0096357 | 0.0096357 | 0.0096357 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.13 Other | | 0.03166 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 389841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389841 -389.39104 -389.39104 118.85592 82.950766 69.123206 204.4938 -389.39104 0 389900 -389.39247 -389.39247 6.442717 8.6694171 5.3869186 5.2718153 -389.39247 0 390000 -389.39248 -389.39248 0.98661227 1.3640397 1.4881132 0.10768384 -389.39248 0 390100 -389.39248 -389.39248 -0.034051943 -0.049422879 -0.034753689 -0.017979262 -389.39248 0 390200 -389.39248 -389.39248 0.00028967038 -0.00017044597 0.00021164768 0.00082780944 -389.39248 0 390233 -389.39248 -389.39248 0.018360824 0.01839187 0.019088689 0.017601912 -389.39248 0 Loop time of 0.296165 on 1 procs for 392 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 = -389.391042664 -389.392476506 -389.392476506 Force two-norm initial, final = 0.315399 3.80981e-05 Force max component initial, final = 0.242818 2.2668e-05 Final line search alpha, max atom move = 1 2.2668e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24032 | 0.24032 | 0.24032 | 0.0 | 81.14 Neigh | 0.017692 | 0.017692 | 0.017692 | 0.0 | 5.97 Comm | 0.0093222 | 0.0093222 | 0.0093222 | 0.0 | 3.15 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.17 Other | | 0.02824 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 390233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390233 -389.31977 -389.31977 229.80587 171.2739 65.37722 452.76648 -389.31977 0 390300 -389.32326 -389.32326 12.644 19.161816 27.974718 -9.2045354 -389.32326 0 390400 -389.32329 -389.32329 0.96109384 -0.63731603 0.25787398 3.2627236 -389.32329 0 390500 -389.32329 -389.32329 -0.40778803 0.724124 -1.440626 -0.50686206 -389.32329 0 390587 -389.32329 -389.32329 0.00033831945 -0.00043771262 0.0017145525 -0.00026188152 -389.32329 0 Loop time of 0.262795 on 1 procs for 354 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 = -389.31977494 -389.32328978 -389.32328978 Force two-norm initial, final = 0.62636 1.06866e-05 Force max component initial, final = 0.537692 2.74501e-06 Final line search alpha, max atom move = 1 2.74501e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19856 | 0.19856 | 0.19856 | 0.0 | 75.56 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 12.43 Comm | 0.0090752 | 0.0090752 | 0.0090752 | 0.0 | 3.45 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.10 Other | | 0.02217 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390587 -389.2253 -389.2253 281.75372 151.87663 81.871072 611.51346 -389.2253 0 390600 -389.23002 -389.23002 -39.492799 -64.319869 -9.0889149 -45.069612 -389.23002 0 390700 -389.23064 -389.23064 3.0834852 3.3768679 3.2149165 2.6586712 -389.23064 0 390800 -389.2307 -389.2307 0.29566392 0.34930736 0.3116986 0.22598581 -389.2307 0 390900 -389.2307 -389.2307 0.26567223 0.30952825 0.27913067 0.20835778 -389.2307 0 391000 -389.2307 -389.2307 -0.00099839057 -0.019120193 0.024246785 -0.0081217632 -389.2307 0 391100 -389.2307 -389.2307 0.03561999 0.056299642 0.041102343 0.0094579839 -389.2307 0 391200 -389.2307 -389.2307 4.4388024e-07 2.1181253e-05 -2.3308971e-05 3.4593581e-06 -389.2307 0 391300 -389.2307 -389.2307 1.1364849e-05 1.0057163e-05 1.0316502e-05 1.3720883e-05 -389.2307 0 391400 -389.2307 -389.2307 7.7565153e-07 1.3443575e-06 -4.6953896e-07 1.452136e-06 -389.2307 0 391500 -389.2307 -389.2307 -8.6510654e-09 5.0453749e-08 -1.5550047e-07 7.9093521e-08 -389.2307 0 391552 -389.2307 -389.2307 4.186663e-09 5.0532284e-09 1.046428e-11 7.4962962e-09 -389.2307 0 Loop time of 0.803152 on 1 procs for 965 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 = -389.225303404 -389.230697416 -389.230697416 Force two-norm initial, final = 0.806414 1.22018e-11 Force max component initial, final = 0.726399 8.9039e-12 Final line search alpha, max atom move = 1 8.9039e-12 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67198 | 0.67198 | 0.67198 | 0.0 | 83.67 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 4.05 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 4.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.06515 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 391552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391552 -389.11923 -389.11923 247.8501 43.889018 22.097161 677.56411 -389.11923 0 391600 -389.12526 -389.12526 -68.132908 -55.603443 -87.349811 -61.445469 -389.12526 0 391700 -389.12541 -389.12541 4.079521 5.4200851 7.5920062 -0.77352841 -389.12541 0 391800 -389.12542 -389.12542 -0.095197331 0.9727129 -0.27262904 -0.98567585 -389.12542 0 391900 -389.12542 -389.12542 0.31155252 0.20760156 0.40791294 0.31914306 -389.12542 0 391964 -389.12542 -389.12542 -0.0054976724 -0.0047408331 -0.0010779046 -0.010674279 -389.12542 0 Loop time of 0.364392 on 1 procs for 412 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 = -389.119230742 -389.125419126 -389.125419126 Force two-norm initial, final = 0.858649 5.58977e-05 Force max component initial, final = 0.805136 1.36139e-05 Final line search alpha, max atom move = 1 1.36139e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28418 | 0.28418 | 0.28418 | 0.0 | 77.99 Neigh | 0.039761 | 0.039761 | 0.039761 | 0.0 | 10.91 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 3.12 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.10 Other | | 0.02861 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 109 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 : 391964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391964 -389.01195 -389.01195 287.08839 81.803207 51.789883 727.67208 -389.01195 0 392000 -389.01817 -389.01817 -102.7938 -137.70251 -101.3708 -69.308095 -389.01817 0 392100 -389.01878 -389.01878 -2.5683463 -4.75927 -3.4907641 0.54499519 -389.01878 0 392200 -389.01879 -389.01879 0.016849983 0.011691349 -0.097375661 0.13623426 -389.01879 0 392300 -389.01879 -389.01879 -0.37724932 -0.096158375 -0.46707453 -0.56851505 -389.01879 0 392400 -389.01879 -389.01879 -0.22972934 -0.59293834 0.030825387 -0.12707506 -389.01879 0 392500 -389.01879 -389.01879 -0.03228846 -0.0036040808 -0.054432934 -0.038828365 -389.01879 0 392600 -389.01879 -389.01879 -0.16217708 -0.22322013 -0.12512524 -0.13818586 -389.01879 0 392700 -389.01879 -389.01879 -0.0040420934 -0.01763547 -0.0080021619 0.013511352 -389.01879 0 392800 -389.01879 -389.01879 -8.1657699e-07 -0.00025708305 -0.0015659955 0.0018206288 -389.01879 0 392868 -389.01879 -389.01879 2.2493233e-06 2.7244655e-06 -2.3466884e-05 2.7490388e-05 -389.01879 0 Loop time of 0.757389 on 1 procs for 904 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 = -389.011949418 -389.018785822 -389.018785822 Force two-norm initial, final = 0.920073 7.38628e-08 Force max component initial, final = 0.864992 3.2672e-08 Final line search alpha, max atom move = 1 3.2672e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61759 | 0.61759 | 0.61759 | 0.0 | 81.54 Neigh | 0.039764 | 0.039764 | 0.039764 | 0.0 | 5.25 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 2.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.11 Other | | 0.07758 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 392868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392868 -388.91376 -388.91376 367.17327 216.43833 106.00378 779.07769 -388.91376 0 392900 -388.92102 -388.92102 11.759568 11.21274 21.07976 2.9862042 -388.92102 0 393000 -388.92183 -388.92183 3.4283888 -1.6526522 -7.6398605 19.577679 -388.92183 0 393100 -388.92184 -388.92184 -0.67246652 -0.55063876 0.30786781 -1.7746286 -388.92184 0 393200 -388.92184 -388.92184 -0.91492765 -0.88111048 -0.90452656 -0.95914592 -388.92184 0 393300 -388.92184 -388.92184 0.014130423 0.025511351 -0.0014269281 0.018306845 -388.92184 0 393400 -388.92184 -388.92184 -1.8054333e-05 4.2533075e-05 -0.00024377964 0.00014708357 -388.92184 0 393500 -388.92184 -388.92184 2.8243608e-05 -8.1036448e-05 0.00029589625 -0.00013012897 -388.92184 0 393600 -388.92184 -388.92184 2.1312785e-07 -1.0209399e-06 5.8893865e-07 1.0713848e-06 -388.92184 0 393700 -388.92184 -388.92184 -6.955249e-09 -1.9499419e-08 -7.7014587e-09 6.335131e-09 -388.92184 0 393702 -388.92184 -388.92184 -4.8631197e-09 -3.4836662e-08 2.1152723e-08 -9.0542017e-10 -388.92184 0 Loop time of 0.594225 on 1 procs for 834 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.913755783 -388.921843149 -388.921843149 Force two-norm initial, final = 1.01189 4.94016e-11 Force max component initial, final = 0.926546 4.14599e-11 Final line search alpha, max atom move = 1 4.14599e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47995 | 0.47995 | 0.47995 | 0.0 | 80.77 Neigh | 0.038565 | 0.038565 | 0.038565 | 0.0 | 6.49 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.18 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.14 Other | | 0.05584 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393702 -388.83689 -388.83689 396.11713 280.02933 133.81124 774.51083 -388.83689 0 393800 -388.84572 -388.84572 9.395732 21.517668 -13.629472 20.299001 -388.84572 0 393900 -388.84594 -388.84594 -0.45814775 0.23165895 -1.0517801 -0.55432213 -388.84594 0 394000 -388.84595 -388.84595 -1.8610327 -3.5040351 0.60054978 -2.6796127 -388.84595 0 394100 -388.84596 -388.84596 0.1885043 -0.058366757 -0.040230653 0.66411031 -388.84596 0 394200 -388.84596 -388.84596 0.22336557 0.22707004 0.24032214 0.20270454 -388.84596 0 394300 -388.84596 -388.84596 -0.0025765524 0.015863942 -0.027899603 0.0043060033 -388.84596 0 394400 -388.84596 -388.84596 1.3300362e-05 -0.00041373305 0.00020674409 0.00024689005 -388.84596 0 394500 -388.84596 -388.84596 9.7198505e-09 4.1303735e-07 -2.2745699e-07 -1.5642081e-07 -388.84596 0 394568 -388.84596 -388.84596 -1.2698427e-08 -8.6315995e-09 -1.3496009e-08 -1.5967673e-08 -388.84596 0 Loop time of 0.604116 on 1 procs for 866 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 = -388.836886547 -388.845955265 -388.845955265 Force two-norm initial, final = 1.02749 4.39529e-11 Force max component initial, final = 0.921781 1.90005e-11 Final line search alpha, max atom move = 1 1.90005e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48795 | 0.48795 | 0.48795 | 0.0 | 80.77 Neigh | 0.04091 | 0.04091 | 0.04091 | 0.0 | 6.77 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 3.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.12 Other | | 0.05501 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 394568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394568 -388.78185 -388.78185 218.35914 136.68865 59.463593 458.92519 -388.78185 0 394600 -388.78531 -388.78531 51.092945 6.9229325 67.972804 78.3831 -388.78531 0 394700 -388.78566 -388.78566 -2.6316975 1.514445 -0.3733301 -9.0362075 -388.78566 0 394800 -388.78567 -388.78567 -0.33869983 -1.0027677 -0.46535183 0.45201999 -388.78567 0 394900 -388.78567 -388.78567 0.0023259515 0.034677596 0.020816221 -0.048515963 -388.78567 0 394985 -388.78567 -388.78567 0.00020573503 -0.010761661 0.020837812 -0.0094589453 -388.78567 0 Loop time of 0.303568 on 1 procs for 417 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 = -388.781851349 -388.785670957 -388.785670957 Force two-norm initial, final = 0.6043 3.02408e-05 Force max component initial, final = 0.546692 2.48369e-05 Final line search alpha, max atom move = 1 2.48369e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23933 | 0.23933 | 0.23933 | 0.0 | 78.84 Neigh | 0.026413 | 0.026413 | 0.026413 | 0.0 | 8.70 Comm | 0.010058 | 0.010058 | 0.010058 | 0.0 | 3.31 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.13 Other | | 0.02731 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 394985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394985 -388.73451 -388.73451 195.96084 155.30709 62.126689 370.44874 -388.73451 0 395000 -388.73678 -388.73678 182.09135 156.47514 143.89382 245.9051 -388.73678 0 395100 -388.73749 -388.73749 -10.507093 -11.192614 -9.7586201 -10.570046 -388.73749 0 395200 -388.73751 -388.73751 -0.84474626 -0.98773114 -1.4072304 -0.13927719 -388.73751 0 395300 -388.73751 -388.73751 -0.30822081 -0.41763827 0.18637344 -0.69339761 -388.73751 0 395400 -388.73751 -388.73751 -0.085562652 -0.34648926 -0.31787761 0.40767892 -388.73751 0 395500 -388.73751 -388.73751 0.040580581 0.043285299 0.039109154 0.039347291 -388.73751 0 395600 -388.73751 -388.73751 3.1331634e-05 4.079777e-05 0.00011241909 -5.9221962e-05 -388.73751 0 395700 -388.73751 -388.73751 8.2383789e-08 -6.2298641e-07 -8.0052064e-07 1.6706584e-06 -388.73751 0 395767 -388.73751 -388.73751 2.5590241e-08 5.9164092e-07 2.5272484e-07 -7.6759505e-07 -388.73751 0 Loop time of 0.580214 on 1 procs for 782 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 = -388.734511998 -388.737509799 -388.737509799 Force two-norm initial, final = 0.508413 1.24685e-09 Force max component initial, final = 0.441494 9.14772e-10 Final line search alpha, max atom move = 1 9.14772e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46241 | 0.46241 | 0.46241 | 0.0 | 79.70 Neigh | 0.042687 | 0.042687 | 0.042687 | 0.0 | 7.36 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 3.36 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.05474 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 129 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 : 395767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395767 -388.7017 -388.7017 217.7276 272.0965 69.3696 311.71671 -388.7017 0 395800 -388.70397 -388.70397 -11.007 -24.423748 -34.83629 26.239038 -388.70397 0 395900 -388.70436 -388.70436 -2.3066674 -3.6857604 -2.6314548 -0.60278714 -388.70436 0 396000 -388.70438 -388.70438 0.015783864 0.17213087 -0.12921513 0.0044358533 -388.70438 0 396100 -388.70438 -388.70438 -0.049627831 -0.12296006 0.036724297 -0.062647726 -388.70438 0 396200 -388.70438 -388.70438 -0.0036489996 0.015946039 -0.01024336 -0.016649678 -388.70438 0 396298 -388.70438 -388.70438 0.00016918423 0.00054174342 0.00028720476 -0.0003213955 -388.70438 0 Loop time of 0.374805 on 1 procs for 531 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 = -388.701696686 -388.704376026 -388.704376026 Force two-norm initial, final = 0.516823 1.35276e-06 Force max component initial, final = 0.371666 6.46134e-07 Final line search alpha, max atom move = 1 6.46134e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29681 | 0.29681 | 0.29681 | 0.0 | 79.19 Neigh | 0.030949 | 0.030949 | 0.030949 | 0.0 | 8.26 Comm | 0.012381 | 0.012381 | 0.012381 | 0.0 | 3.30 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.14 Other | | 0.03403 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396298 -388.6864 -388.6864 202.12328 352.54343 50.179479 203.64692 -388.6864 0 396300 -388.68648 -388.68648 -15.874908 -37.747379 7.6330655 -17.510409 -388.68648 0 396400 -388.68807 -388.68807 -7.1475095 -14.33686 11.368242 -18.47391 -388.68807 0 396500 -388.68811 -388.68811 -0.548663 -1.3752001 -0.72186359 0.45107466 -388.68811 0 396600 -388.68811 -388.68811 -0.22677629 -0.21389044 -0.2407868 -0.22565165 -388.68811 0 396700 -388.68811 -388.68811 0.027017046 0.032082857 0.027066548 0.021901732 -388.68811 0 396751 -388.68811 -388.68811 -0.0015855654 0.0078945009 -0.013198372 0.00054717492 -388.68811 0 Loop time of 0.358084 on 1 procs for 453 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686395901 -388.688111378 -388.688111378 Force two-norm initial, final = 0.497294 2.84859e-05 Force max component initial, final = 0.420574 1.5757e-05 Final line search alpha, max atom move = 1 1.5757e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27971 | 0.27971 | 0.27971 | 0.0 | 78.11 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 7.81 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 2.98 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.11 Other | | 0.03926 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396751 -388.68239 -388.68239 20.089618 34.484176 5.9618092 19.822869 -388.68239 0 396800 -388.68245 -388.68245 0.81110944 -2.0175082 2.9817815 1.469055 -388.68245 0 396900 -388.68246 -388.68246 -0.20420797 -0.44289115 -0.48824597 0.31851321 -388.68246 0 397000 -388.68246 -388.68246 -0.11437238 -0.14056066 -0.18345149 -0.019104979 -388.68246 0 397100 -388.68246 -388.68246 -0.15547537 -0.32261108 -0.16430515 0.020490125 -388.68246 0 397200 -388.68246 -388.68246 0.0089236469 -0.034143109 0.042337688 0.018576361 -388.68246 0 397300 -388.68246 -388.68246 0.011945062 0.011533817 0.0087149006 0.015586469 -388.68246 0 397400 -388.68246 -388.68246 0.0045336095 0.004236257 0.0075076469 0.0018569245 -388.68246 0 397402 -388.68246 -388.68246 0.0012058537 0.0011723604 0.0017333848 0.00071181592 -388.68246 0 Loop time of 0.523688 on 1 procs for 651 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 = -388.682388006 -388.682457692 -388.682457692 Force two-norm initial, final = 0.0516604 4.21103e-06 Force max component initial, final = 0.0411609 2.06926e-06 Final line search alpha, max atom move = 1 2.06926e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45496 | 0.45496 | 0.45496 | 0.0 | 86.88 Neigh | 0.0082283 | 0.0082283 | 0.0082283 | 0.0 | 1.57 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 2.69 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04574 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 397402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397402 -388.68433 -388.68433 -51.928614 -27.371635 -46.52923 -81.884976 -388.68433 0 397500 -388.6845 -388.6845 -0.62012788 -1.5145975 -3.3586426 3.0128565 -388.6845 0 397600 -388.68451 -388.68451 0.64096753 0.80362315 0.67808751 0.44119192 -388.68451 0 397700 -388.68451 -388.68451 0.29766665 0.064671686 0.08366216 0.74466609 -388.68451 0 397800 -388.68451 -388.68451 -0.0085714966 -0.022512782 -0.00093664059 -0.0022650675 -388.68451 0 397900 -388.68451 -388.68451 0.014020073 0.014608771 0.015657714 0.011793732 -388.68451 0 398000 -388.68451 -388.68451 2.2149956e-05 -0.00026823331 2.5658681e-07 0.00033442659 -388.68451 0 398100 -388.68451 -388.68451 9.9127952e-06 1.2204146e-05 7.8860239e-06 9.6482157e-06 -388.68451 0 398200 -388.68451 -388.68451 -1.6346139e-10 -5.9424084e-09 7.3982472e-09 -1.946223e-09 -388.68451 0 398271 -388.68451 -388.68451 -7.2335639e-09 -7.6407954e-09 -8.2439306e-09 -5.8159657e-09 -388.68451 0 Loop time of 0.700021 on 1 procs for 869 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 = -388.684327709 -388.684514075 -388.684514075 Force two-norm initial, final = 0.118832 1.7419e-11 Force max component initial, final = 0.0977486 9.83904e-12 Final line search alpha, max atom move = 1 9.83904e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55387 | 0.55387 | 0.55387 | 0.0 | 79.12 Neigh | 0.037733 | 0.037733 | 0.037733 | 0.0 | 5.39 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 4.37 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.11 Other | | 0.07687 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 398271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398271 -388.69573 -388.69573 -212.00571 -293.44167 -90.691885 -251.88356 -388.69573 0 398300 -388.69751 -388.69751 -26.1844 -44.447903 -14.216518 -19.888779 -388.69751 0 398400 -388.69794 -388.69794 3.3047407 4.17856 2.6739011 3.0617609 -388.69794 0 398500 -388.69796 -388.69796 0.25659296 0.31457976 0.28130351 0.17389561 -388.69796 0 398600 -388.69796 -388.69796 -0.076345883 0.026359497 -0.11164472 -0.14375242 -388.69796 0 398700 -388.69796 -388.69796 0.0030011409 -0.047767738 0.066259384 -0.0094882227 -388.69796 0 398800 -388.69796 -388.69796 0.013128175 0.012755798 0.0094924443 0.017136283 -388.69796 0 398900 -388.69796 -388.69796 -0.0016363719 -0.0057174302 0.00015851171 0.00064980277 -388.69796 0 399000 -388.69796 -388.69796 -2.2728678e-06 0.00040240523 -0.00029773987 -0.00011148397 -388.69796 0 399019 -388.69796 -388.69796 3.8225925e-06 3.3760475e-06 2.6116251e-06 5.4801048e-06 -388.69796 0 Loop time of 0.56104 on 1 procs for 748 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 = -388.695730372 -388.697963337 -388.697963337 Force two-norm initial, final = 0.481144 3.81427e-08 Force max component initial, final = 0.350226 8.43787e-09 Final line search alpha, max atom move = 1 8.43787e-09 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47277 | 0.47277 | 0.47277 | 0.0 | 84.27 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.18 Comm | 0.023804 | 0.023804 | 0.023804 | 0.0 | 4.24 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.0458 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399019 -388.72675 -388.72675 -242.04968 -291.02988 -98.969501 -336.14965 -388.72675 0 399100 -388.72969 -388.72969 -7.9850852 -12.177029 -12.484688 0.70646108 -388.72969 0 399200 -388.72982 -388.72982 -2.619494 -2.4825321 -1.6003062 -3.7756437 -388.72982 0 399300 -388.72982 -388.72982 -0.22157605 0.23977433 -0.19433318 -0.7101693 -388.72982 0 399400 -388.72982 -388.72982 -0.015852857 -0.014018954 0.073773696 -0.10731331 -388.72982 0 399500 -388.72982 -388.72982 -0.0033678663 -0.0047999171 -0.0033382086 -0.0019654732 -388.72982 0 399600 -388.72982 -388.72982 0.00044548459 0.00038996614 0.00065145646 0.00029503118 -388.72982 0 399700 -388.72982 -388.72982 1.9127118e-05 2.0659193e-06 2.0764088e-05 3.4551345e-05 -388.72982 0 399800 -388.72982 -388.72982 -6.0023932e-07 -8.1801948e-07 -1.0295825e-06 4.6884035e-08 -388.72982 0 399900 -388.72982 -388.72982 -1.0528866e-10 4.8857218e-09 -2.6556142e-09 -2.5459735e-09 -388.72982 0 399933 -388.72982 -388.72982 1.5750841e-08 2.8107832e-08 3.8232677e-09 1.5321424e-08 -388.72982 0 Loop time of 0.640153 on 1 procs for 914 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726745423 -388.729819576 -388.729819576 Force two-norm initial, final = 0.556863 4.59371e-11 Force max component initial, final = 0.400949 3.35136e-11 Final line search alpha, max atom move = 1 3.35136e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52531 | 0.52531 | 0.52531 | 0.0 | 82.06 Neigh | 0.035976 | 0.035976 | 0.035976 | 0.0 | 5.62 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 3.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.12 Other | | 0.05791 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 105 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 : 399933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399933 -388.77457 -388.77457 -206.15626 -162.04977 -85.687283 -370.73171 -388.77457 0 400000 -388.77756 -388.77756 -12.735077 -12.081264 -13.495384 -12.628584 -388.77756 0 400100 -388.77768 -388.77768 3.1370862 7.702849 -0.52197384 2.2303834 -388.77768 0 400200 -388.77768 -388.77768 0.20011732 -0.07375 0.28215142 0.39195054 -388.77768 0 400300 -388.77768 -388.77768 0.083920782 0.35077389 0.16620163 -0.26521318 -388.77768 0 400400 -388.77768 -388.77768 -0.00070676255 0.019020661 -0.010200073 -0.010940875 -388.77768 0 400500 -388.77768 -388.77768 7.6320238e-05 0.00044243713 -0.00045617348 0.00024269706 -388.77768 0 400600 -388.77768 -388.77768 -4.3642413e-08 -8.016956e-07 -1.0307589e-06 1.7015273e-06 -388.77768 0 400700 -388.77768 -388.77768 1.054184e-08 6.2946648e-09 2.0950767e-08 4.380087e-09 -388.77768 0 400787 -388.77768 -388.77768 -4.1340215e-08 -3.9801286e-08 -4.9526035e-08 -3.4693323e-08 -388.77768 0 Loop time of 0.562309 on 1 procs for 854 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 = -388.774565632 -388.777677705 -388.777677705 Force two-norm initial, final = 0.514012 8.77522e-11 Force max component initial, final = 0.441944 5.90069e-11 Final line search alpha, max atom move = 1 5.90069e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46609 | 0.46609 | 0.46609 | 0.0 | 82.89 Neigh | 0.025688 | 0.025688 | 0.025688 | 0.0 | 4.57 Comm | 0.017643 | 0.017643 | 0.017643 | 0.0 | 3.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.14 Other | | 0.052 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 400787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400787 -388.83457 -388.83457 -202.09473 -119.69852 -74.087904 -412.49777 -388.83457 0 400800 -388.83744 -388.83744 -164.55538 -62.878653 -231.17881 -199.60869 -388.83744 0 400900 -388.83811 -388.83811 -0.32019449 -6.1739866 5.1361605 0.077242661 -388.83811 0 401000 -388.83813 -388.83813 0.20000732 0.20846867 0.38606942 0.0054838688 -388.83813 0 401100 -388.83813 -388.83813 0.45798628 0.11741716 1.1229863 0.13355536 -388.83813 0 401200 -388.83813 -388.83813 0.0033806987 0.012144111 0.017811548 -0.019813563 -388.83813 0 401300 -388.83813 -388.83813 0.011042415 -0.001070134 0.025660978 0.0085364008 -388.83813 0 401400 -388.83813 -388.83813 0.0033278 0.00065838843 0.0079654049 0.0013596066 -388.83813 0 401500 -388.83813 -388.83813 -0.0028477468 -0.0033735946 -0.0026063996 -0.0025632462 -388.83813 0 401600 -388.83813 -388.83813 3.0432977e-05 9.568672e-05 8.1011116e-05 -8.5398906e-05 -388.83813 0 401700 -388.83813 -388.83813 -8.7992975e-08 -1.2495302e-07 -7.8127577e-08 -6.089833e-08 -388.83813 0 401757 -388.83813 -388.83813 1.2505946e-08 9.8340984e-09 1.595685e-08 1.1726889e-08 -388.83813 0 Loop time of 0.608744 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.834570496 -388.838126163 -388.838126163 Force two-norm initial, final = 0.546007 3.21044e-11 Force max component initial, final = 0.491511 1.90039e-11 Final line search alpha, max atom move = 1 1.90039e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51453 | 0.51453 | 0.51453 | 0.0 | 84.52 Neigh | 0.018147 | 0.018147 | 0.018147 | 0.0 | 2.98 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 3.06 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.14 Other | | 0.05641 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 401757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401757 -388.90573 -388.90573 -252.90227 -185.01608 -84.710257 -488.98047 -388.90573 0 401800 -388.91023 -388.91023 -0.22449351 -11.528152 -1.3782616 12.232933 -388.91023 0 401900 -388.91048 -388.91048 -0.96960539 -0.56816722 -1.5578978 -0.78275112 -388.91048 0 402000 -388.91048 -388.91048 -0.11325353 -0.22642752 0.081108733 -0.1944418 -388.91048 0 402100 -388.91048 -388.91048 -0.056278345 0.35002192 -0.81776814 0.29891119 -388.91048 0 402200 -388.91048 -388.91048 0.021503438 0.030650578 0.019805008 0.014054727 -388.91048 0 402300 -388.91048 -388.91048 3.3062083e-06 -7.7976051e-06 -3.8508822e-07 1.8101318e-05 -388.91048 0 402400 -388.91048 -388.91048 -4.23566e-05 -5.5608788e-05 -3.933979e-05 -3.2121223e-05 -388.91048 0 402500 -388.91048 -388.91048 3.2185054e-09 8.0188655e-10 1.8136984e-09 7.0399312e-09 -388.91048 0 402600 -388.91048 -388.91048 -3.9132639e-09 4.4065829e-09 3.1067191e-09 -1.9253094e-08 -388.91048 0 402700 -388.91048 -388.91048 5.7003711e-09 1.4034479e-08 -3.1201487e-09 6.186783e-09 -388.91048 0 402743 -388.91048 -388.91048 4.0064659e-09 8.4687549e-09 1.3151237e-09 2.235519e-09 -388.91048 0 Loop time of 0.654208 on 1 procs for 986 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 = -388.905726549 -388.910484807 -388.910484807 Force two-norm initial, final = 0.662785 1.22942e-11 Force max component initial, final = 0.582398 1.00828e-11 Final line search alpha, max atom move = 1 1.00828e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54312 | 0.54312 | 0.54312 | 0.0 | 83.02 Neigh | 0.028538 | 0.028538 | 0.028538 | 0.0 | 4.36 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 3.13 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.13 Other | | 0.06105 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402743 -388.99239 -388.99239 -296.99434 -256.00998 -90.230975 -544.74207 -388.99239 0 402800 -388.99776 -388.99776 31.837394 -18.206576 56.069452 57.649305 -388.99776 0 402900 -388.99804 -388.99804 -5.8751099 -13.179308 -3.8512725 -0.59474958 -388.99804 0 403000 -388.99805 -388.99805 -0.62794247 -0.33741546 -1.471631 -0.074780904 -388.99805 0 403100 -388.99805 -388.99805 0.016441735 0.0016089067 0.022662464 0.025053833 -388.99805 0 403200 -388.99805 -388.99805 -0.00031672374 -0.00081507758 -0.00024772149 0.00011262784 -388.99805 0 403300 -388.99805 -388.99805 -0.0007386561 -0.00073275265 -0.00059595716 -0.00088725848 -388.99805 0 403358 -388.99805 -388.99805 -3.1418353e-06 -6.7541696e-06 -7.1823087e-05 6.915175e-05 -388.99805 0 Loop time of 0.412567 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992388171 -388.998046679 -388.998046679 Force two-norm initial, final = 0.76106 1.1917e-07 Force max component initial, final = 0.648485 8.54417e-08 Final line search alpha, max atom move = 1 8.54417e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33347 | 0.33347 | 0.33347 | 0.0 | 80.83 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 6.73 Comm | 0.013332 | 0.013332 | 0.013332 | 0.0 | 3.23 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.13 Other | | 0.03736 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403358 -389.09252 -389.09252 -344.16086 -184.13622 -42.673248 -805.67313 -389.09252 0 403400 -389.10056 -389.10056 -29.347576 0.69485537 -225.03177 136.29419 -389.10056 0 403500 -389.10129 -389.10129 10.065757 27.090429 0.67343875 2.4334025 -389.10129 0 403600 -389.10132 -389.10132 -2.8821447 -2.943704 -5.1797805 -0.52294963 -389.10132 0 403700 -389.10133 -389.10133 3.8750577 5.1020138 4.1829837 2.3401755 -389.10133 0 403800 -389.10133 -389.10133 -0.087270155 -0.19316381 0.23080556 -0.29945222 -389.10133 0 403900 -389.10133 -389.10133 -0.0080382412 -0.018250145 -0.10818579 0.10232122 -389.10133 0 404000 -389.10133 -389.10133 -0.0010372276 -0.0078572025 -0.010436374 0.015181894 -389.10133 0 404095 -389.10133 -389.10133 -0.01200296 -0.0099469871 -0.014525186 -0.011536707 -389.10133 0 Loop time of 0.54182 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092516533 -389.101329595 -389.101329595 Force two-norm initial, final = 1.01781 2.50548e-05 Force max component initial, final = 0.958553 1.72656e-05 Final line search alpha, max atom move = 1 1.72656e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42641 | 0.42641 | 0.42641 | 0.0 | 78.70 Neigh | 0.046503 | 0.046503 | 0.046503 | 0.0 | 8.58 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.37 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.04989 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404095 -389.20433 -389.20433 -290.69797 -94.247606 -42.780696 -735.0656 -389.20433 0 404100 -389.20889 -389.20889 -328.62257 -474.41823 -559.30159 47.852101 -389.20889 0 404200 -389.21148 -389.21148 2.5998286 2.2744238 3.0096965 2.5153655 -389.21148 0 404300 -389.21154 -389.21154 0.017594405 0.23333908 -0.35103401 0.17047814 -389.21154 0 404400 -389.21155 -389.21155 -0.26726442 -1.1653358 0.6708671 -0.30732453 -389.21155 0 404500 -389.21155 -389.21155 -0.065383127 -0.012701828 -0.083549771 -0.099897782 -389.21155 0 404600 -389.21155 -389.21155 -0.020232753 -0.019614709 -0.021870615 -0.019212936 -389.21155 0 404700 -389.21155 -389.21155 0.00049792112 -0.0005041616 0.00052490916 0.0014730158 -389.21155 0 404800 -389.21155 -389.21155 -1.1877322e-07 -4.1654279e-07 -1.358071e-07 1.9603023e-07 -389.21155 0 404900 -389.21155 -389.21155 -5.6944142e-09 4.6420206e-08 -1.0617993e-07 4.267648e-08 -389.21155 0 405000 -389.21155 -389.21155 2.0783558e-09 -3.0998915e-09 1.2493292e-08 -3.1583333e-09 -389.21155 0 405074 -389.21155 -389.21155 2.2526964e-10 -5.843007e-09 -2.5195665e-09 9.0383825e-09 -389.21155 0 Loop time of 0.631947 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 = -389.204329905 -389.211545231 -389.211545231 Force two-norm initial, final = 0.921748 1.3535e-11 Force max component initial, final = 0.873947 1.07492e-11 Final line search alpha, max atom move = 1 1.07492e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5328 | 0.5328 | 0.5328 | 0.0 | 84.31 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 2.75 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 3.13 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.13 Other | | 0.06098 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 405074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405074 -389.30916 -389.30916 -299.6492 -147.24299 -102.47996 -649.22466 -389.30916 0 405100 -389.31483 -389.31483 37.9194 109.13754 39.317799 -34.697141 -389.31483 0 405200 -389.31515 -389.31515 0.060685184 -5.8910309 5.2343325 0.83875392 -389.31515 0 405300 -389.31519 -389.31519 -1.1121231 -1.3964402 -0.79494166 -1.1449873 -389.31519 0 405400 -389.31519 -389.31519 -0.51942943 -0.67287743 -0.068918329 -0.81649253 -389.31519 0 405500 -389.31519 -389.31519 0.05783328 0.37833592 -0.011523028 -0.19331305 -389.31519 0 405600 -389.31519 -389.31519 -0.055645446 0.2233197 -0.18611597 -0.20414007 -389.31519 0 405700 -389.31519 -389.31519 -0.30511253 -0.43619957 -0.20189369 -0.27724434 -389.31519 0 405800 -389.31519 -389.31519 0.043242594 0.03723271 0.056477056 0.036018014 -389.31519 0 405900 -389.31519 -389.31519 0.004686212 0.0046035389 -0.015206299 0.024661395 -389.31519 0 406000 -389.31519 -389.31519 0.0049497928 0.00560845 0.0039876236 0.005253305 -389.31519 0 406100 -389.31519 -389.31519 -1.0265842e-05 6.8992086e-06 -7.7062682e-06 -2.9990466e-05 -389.31519 0 406200 -389.31519 -389.31519 3.0580181e-08 3.2150078e-08 2.7056061e-08 3.2534405e-08 -389.31519 0 406296 -389.31519 -389.31519 -1.3514453e-09 1.7365512e-09 4.2374981e-10 -6.214637e-09 -389.31519 0 Loop time of 0.786937 on 1 procs for 1222 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309156836 -389.31519397 -389.31519397 Force two-norm initial, final = 0.842932 9.14141e-12 Force max component initial, final = 0.771529 7.38656e-12 Final line search alpha, max atom move = 1 7.38656e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65743 | 0.65743 | 0.65743 | 0.0 | 83.54 Neigh | 0.029117 | 0.029117 | 0.029117 | 0.0 | 3.70 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 3.15 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.14 Other | | 0.07431 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 406296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406296 -389.3958 -389.3958 -221.41813 -114.83177 -75.622612 -473.80001 -389.3958 0 406300 -389.39742 -389.39742 -600.0791 -836.72305 -921.38612 -42.128125 -389.39742 0 406400 -389.39971 -389.39971 2.9955473 0.76566027 3.9759255 4.2450561 -389.39971 0 406500 -389.39972 -389.39972 1.1299541 1.0176133 2.6385368 -0.26628781 -389.39972 0 406600 -389.39972 -389.39972 0.33004887 0.11175011 0.39677772 0.48161878 -389.39972 0 406700 -389.39972 -389.39972 0.08325009 0.27828672 -0.0057974145 -0.022739039 -389.39972 0 406800 -389.39972 -389.39972 -0.14127437 -0.15883558 -0.13417937 -0.13080816 -389.39972 0 406900 -389.39972 -389.39972 0.0049352531 -0.039240665 0.027737993 0.026308431 -389.39972 0 407000 -389.39972 -389.39972 0.0046858254 -0.0072498961 -0.010706216 0.032013589 -389.39972 0 407100 -389.39972 -389.39972 0.00033548746 0.00036607998 0.00041346016 0.00022692222 -389.39972 0 407200 -389.39972 -389.39972 -5.5576518e-05 -6.1472015e-05 -5.255302e-05 -5.2704519e-05 -389.39972 0 407269 -389.39972 -389.39972 -3.9560206e-07 3.4589008e-07 -2.6716584e-07 -1.2655304e-06 -389.39972 0 Loop time of 0.665294 on 1 procs for 973 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 = -389.395798188 -389.399719151 -389.399719151 Force two-norm initial, final = 0.625796 1.65137e-09 Force max component initial, final = 0.56283 1.50351e-09 Final line search alpha, max atom move = 1 1.50351e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54271 | 0.54271 | 0.54271 | 0.0 | 81.58 Neigh | 0.037739 | 0.037739 | 0.037739 | 0.0 | 5.67 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 3.23 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.13 Other | | 0.06237 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407269 -389.45599 -389.45599 -119.53717 -29.318476 -60.160923 -269.13211 -389.45599 0 407300 -389.45778 -389.45778 5.187585 -2.5351478 12.5171 5.5808031 -389.45778 0 407400 -389.45786 -389.45786 -0.13766703 -1.035303 0.30641569 0.31588622 -389.45786 0 407500 -389.45787 -389.45787 -0.13170624 -0.078268872 -0.17616145 -0.1406884 -389.45787 0 407600 -389.45787 -389.45787 -0.20520218 -0.32830596 -0.26055037 -0.02675021 -389.45787 0 407700 -389.45787 -389.45787 0.017483301 0.016076106 0.020084483 0.016289315 -389.45787 0 407800 -389.45787 -389.45787 4.7560886e-05 0.00013436319 2.5980916e-05 -1.7661445e-05 -389.45787 0 407900 -389.45787 -389.45787 0.00010862633 0.00012052866 9.1313321e-05 0.000114037 -389.45787 0 408000 -389.45787 -389.45787 -1.3013842e-08 5.0606278e-08 6.0909859e-08 -1.5055766e-07 -389.45787 0 408099 -389.45787 -389.45787 2.2924037e-08 -2.8273018e-08 4.2707067e-09 9.2774422e-08 -389.45787 0 Loop time of 0.508356 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455990105 -389.457865357 -389.457865357 Force two-norm initial, final = 0.363198 1.16032e-10 Force max component initial, final = 0.319606 1.10182e-10 Final line search alpha, max atom move = 1 1.10182e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43455 | 0.43455 | 0.43455 | 0.0 | 85.48 Neigh | 0.0093226 | 0.0093226 | 0.0093226 | 0.0 | 1.83 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 3.03 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.13 Other | | 0.04824 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 408099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408099 -389.48467 -389.48467 -83.457003 8.7464823 -115.88673 -143.23076 -389.48467 0 408100 -389.48469 -389.48469 40.471333 94.874567 22.235589 4.3038422 -389.48469 0 408200 -389.48516 -389.48516 0.24107285 0.38582507 0.34627288 -0.0088794073 -389.48516 0 408300 -389.48516 -389.48516 0.2253907 0.3606951 0.32706072 -0.011583732 -389.48516 0 408400 -389.48516 -389.48516 0.31572948 -0.050574435 0.32035994 0.67740294 -389.48516 0 408500 -389.48516 -389.48516 -0.070798398 0.030788947 -0.1797428 -0.063441338 -389.48516 0 408600 -389.48516 -389.48516 -0.0028943523 0.0054019081 -0.019254533 0.0051695685 -389.48516 0 408700 -389.48516 -389.48516 -0.0046235209 -0.0079468037 -0.0049918368 -0.0009319223 -389.48516 0 408800 -389.48516 -389.48516 -0.00075107079 -0.00068911305 -0.0012177851 -0.00034631422 -389.48516 0 408900 -389.48516 -389.48516 1.6212681e-08 -2.1686267e-06 1.5354876e-06 6.8177711e-07 -389.48516 0 409000 -389.48516 -389.48516 1.6182645e-09 -9.3959157e-10 3.654e-08 -3.0745615e-08 -389.48516 0 409065 -389.48516 -389.48516 3.6260887e-10 1.5022348e-09 5.5063493e-10 -9.6504312e-10 -389.48516 0 Loop time of 0.614271 on 1 procs for 966 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 = -389.484671506 -389.485160016 -389.485160016 Force two-norm initial, final = 0.232651 2.74066e-12 Force max component initial, final = 0.170059 1.78319e-12 Final line search alpha, max atom move = 1 1.78319e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5284 | 0.5284 | 0.5284 | 0.0 | 86.02 Neigh | 0.0064447 | 0.0064447 | 0.0064447 | 0.0 | 1.05 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 3.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.13 Other | | 0.05989 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 409065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409065 -389.47954 -389.47954 -19.649369 53.976329 -92.687788 -20.236648 -389.47954 0 409100 -389.47969 -389.47969 -0.14607688 -0.10214242 -2.8776612 2.541573 -389.47969 0 409200 -389.47969 -389.47969 0.20479347 0.15008929 0.24949663 0.21479448 -389.47969 0 409300 -389.47969 -389.47969 0.020617971 0.028808987 0.043199189 -0.010154262 -389.47969 0 409400 -389.47969 -389.47969 0.0018052636 0.0020095104 0.0012198035 0.002186477 -389.47969 0 409500 -389.47969 -389.47969 0.00025577294 0.00025816873 0.00023822611 0.00027092396 -389.47969 0 409600 -389.47969 -389.47969 8.4930008e-09 2.0280187e-08 3.4055669e-08 -2.8856854e-08 -389.47969 0 409609 -389.47969 -389.47969 -1.2204627e-09 -6.4707696e-10 2.3820367e-09 -5.3963479e-09 -389.47969 0 Loop time of 0.360597 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479543122 -389.479686063 -389.479686063 Force two-norm initial, final = 0.138849 3.51879e-11 Force max component initial, final = 0.110037 6.91747e-12 Final line search alpha, max atom move = 1 6.91747e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31275 | 0.31275 | 0.31275 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.13 Other | | 0.03626 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409609 -389.44278 -389.44278 66.662101 76.182196 -29.225379 153.02948 -389.44278 0 409700 -389.44383 -389.44383 -0.088031556 -0.16694685 -0.0091747792 -0.087973037 -389.44383 0 409800 -389.44383 -389.44383 0.0032896611 -0.031438603 -0.20624898 0.24755656 -389.44383 0 409900 -389.44383 -389.44383 -0.000227446 -0.00017594662 0.0003699286 -0.00087631999 -389.44383 0 410000 -389.44383 -389.44383 8.2307205e-06 7.4819583e-06 1.7068099e-05 1.4210433e-07 -389.44383 0 410100 -389.44383 -389.44383 -1.3434628e-05 -1.7375566e-05 -5.201011e-06 -1.7727305e-05 -389.44383 0 410200 -389.44383 -389.44383 -6.4790001e-08 -8.7803059e-08 -5.3391814e-08 -5.317513e-08 -389.44383 0 410250 -389.44383 -389.44383 -1.0938254e-08 -1.376031e-08 -1.2272051e-08 -6.7824004e-09 -389.44383 0 Loop time of 0.445709 on 1 procs for 641 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 = -389.442783159 -389.443830444 -389.443830444 Force two-norm initial, final = 0.244529 2.72607e-11 Force max component initial, final = 0.181668 1.63367e-11 Final line search alpha, max atom move = 1 1.63367e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37765 | 0.37765 | 0.37765 | 0.0 | 84.73 Neigh | 0.00808 | 0.00808 | 0.00808 | 0.0 | 1.81 Comm | 0.014135 | 0.014135 | 0.014135 | 0.0 | 3.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.14 Other | | 0.04511 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410250 -389.38169 -389.38169 138.55315 52.856857 35.944769 326.85783 -389.38169 0 410300 -389.38382 -389.38382 -1.5270716 -4.3229586 0.013034848 -0.271291 -389.38382 0 410400 -389.38386 -389.38386 -2.7029789 7.8986126 -9.9038635 -6.1036858 -389.38386 0 410500 -389.38386 -389.38386 -0.0077593756 0.0019919801 -0.011683053 -0.013587054 -389.38386 0 410600 -389.38386 -389.38386 0.007855055 0.0068227195 0.012188611 0.0045538348 -389.38386 0 410700 -389.38386 -389.38386 -0.00013608252 -0.00015850139 -0.0001392126 -0.00011053358 -389.38386 0 410768 -389.38386 -389.38386 2.8512791e-06 2.9153055e-06 3.1168278e-06 2.5217041e-06 -389.38386 0 Loop time of 0.385594 on 1 procs for 518 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381689737 -389.383860782 -389.383860782 Force two-norm initial, final = 0.435338 5.94001e-09 Force max component initial, final = 0.388065 3.70121e-09 Final line search alpha, max atom move = 1 3.70121e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3074 | 0.3074 | 0.3074 | 0.0 | 79.72 Neigh | 0.027469 | 0.027469 | 0.027469 | 0.0 | 7.12 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 3.37 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.12 Other | | 0.03716 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410768 -389.30461 -389.30461 188.4094 31.905629 81.492332 451.83025 -389.30461 0 410800 -389.30765 -389.30765 -0.092316286 6.1682455 -27.197584 20.752389 -389.30765 0 410900 -389.30778 -389.30778 7.3228422 9.344866 3.313129 9.3105316 -389.30778 0 411000 -389.30779 -389.30779 -2.1460436 -2.9625428 -1.947904 -1.5276841 -389.30779 0 411100 -389.30779 -389.30779 0.0094220088 0.08521512 -0.028368658 -0.028580436 -389.30779 0 411200 -389.30779 -389.30779 0.0025997588 0.0017599279 0.0028908238 0.0031485245 -389.30779 0 411300 -389.30779 -389.30779 1.460219e-05 1.3133182e-05 1.6624624e-05 1.4048765e-05 -389.30779 0 411400 -389.30779 -389.30779 -5.543149e-08 1.2345135e-06 -1.1129395e-07 -1.289514e-06 -389.30779 0 411500 -389.30779 -389.30779 -3.9710756e-08 -5.0285383e-08 -2.2843305e-08 -4.600358e-08 -389.30779 0 411550 -389.30779 -389.30779 -2.3707945e-12 -9.124151e-10 9.7067239e-10 -6.5369668e-11 -389.30779 0 Loop time of 0.560456 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304612964 -389.30778813 -389.30778813 Force two-norm initial, final = 0.586622 2.79022e-12 Force max component initial, final = 0.536542 1.15295e-12 Final line search alpha, max atom move = 1 1.15295e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45774 | 0.45774 | 0.45774 | 0.0 | 81.67 Neigh | 0.028867 | 0.028867 | 0.028867 | 0.0 | 5.15 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 3.28 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.14 Other | | 0.05451 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 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 : 411550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411550 -389.25108 -389.25108 145.38234 2.4502028 94.839605 338.8572 -389.25108 0 411600 -389.25253 -389.25253 36.440031 65.377882 16.262024 27.680186 -389.25253 0 411700 -389.25258 -389.25258 0.047745558 0.91519046 -0.32627492 -0.44567886 -389.25258 0 411800 -389.25258 -389.25258 -0.63767501 -0.83260925 -0.45640925 -0.62400655 -389.25258 0 411900 -389.25258 -389.25258 0.046822528 0.017482733 0.087911257 0.035073596 -389.25258 0 412000 -389.25258 -389.25258 2.5541671e-05 7.0271507e-05 8.9025209e-05 -8.2671702e-05 -389.25258 0 412100 -389.25258 -389.25258 3.6963473e-06 4.9733913e-06 2.0524876e-05 -1.4409225e-05 -389.25258 0 412200 -389.25258 -389.25258 -6.3479889e-08 1.2076406e-06 1.6464725e-07 -1.5627275e-06 -389.25258 0 412300 -389.25258 -389.25258 -1.068183e-09 4.4481542e-09 -5.5945204e-10 -7.0932513e-09 -389.25258 0 412400 -389.25258 -389.25258 -4.0504175e-09 -5.1625758e-09 -1.7049889e-09 -5.2836878e-09 -389.25258 0 412412 -389.25258 -389.25258 7.041586e-09 8.3280547e-09 1.4881256e-08 -2.0845528e-09 -389.25258 0 Loop time of 0.576167 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251083773 -389.252580378 -389.252580378 Force two-norm initial, final = 0.439948 2.14391e-11 Force max component initial, final = 0.402495 1.76787e-11 Final line search alpha, max atom move = 1 1.76787e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48156 | 0.48156 | 0.48156 | 0.0 | 83.58 Neigh | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.47 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 3.13 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.13 Other | | 0.05572 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412412 -389.1592 -389.1592 235.02926 51.850868 89.856379 563.38053 -389.1592 0 412500 -389.1635 -389.1635 -0.88985251 -2.5201993 -1.7921552 1.642797 -389.1635 0 412600 -389.16353 -389.16353 -1.0945513 -1.2169115 -2.0243119 -0.042430386 -389.16353 0 412700 -389.16354 -389.16354 -0.32841673 -0.31418269 -0.34476113 -0.32630636 -389.16354 0 412800 -389.16354 -389.16354 0.044661442 0.054293822 0.085579097 -0.0058885939 -389.16354 0 412900 -389.16354 -389.16354 -1.364221e-05 -2.2565085e-05 5.2600871e-06 -2.3621632e-05 -389.16354 0 412944 -389.16354 -389.16354 -1.123761e-05 -4.5599322e-06 9.9221169e-06 -3.9075013e-05 -389.16354 0 Loop time of 0.369604 on 1 procs for 532 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159196464 -389.163535967 -389.163535967 Force two-norm initial, final = 0.721963 5.83446e-08 Force max component initial, final = 0.66933 4.64188e-08 Final line search alpha, max atom move = 1 4.64188e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29577 | 0.29577 | 0.29577 | 0.0 | 80.02 Neigh | 0.027799 | 0.027799 | 0.027799 | 0.0 | 7.52 Comm | 0.012133 | 0.012133 | 0.012133 | 0.0 | 3.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.13 Other | | 0.03333 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 412944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412944 -389.07422 -389.07422 266.83346 120.33025 106.47207 573.69807 -389.07422 0 413000 -389.07843 -389.07843 -7.3799591 -7.8524357 -8.6651221 -5.6223196 -389.07843 0 413100 -389.07863 -389.07863 0.26147463 0.18808887 -0.0097666626 0.60610168 -389.07863 0 413200 -389.07863 -389.07863 -0.54675277 -0.2919669 -1.113438 -0.23485335 -389.07863 0 413300 -389.07863 -389.07863 -0.13861411 0.16638569 0.067781481 -0.65000951 -389.07863 0 413400 -389.07863 -389.07863 -0.0084564603 -0.0018605811 -0.029518271 0.006009471 -389.07863 0 413500 -389.07863 -389.07863 -0.0078167701 -0.0020642805 -0.002788254 -0.018597776 -389.07863 0 413600 -389.07863 -389.07863 0.00064722647 0.0017885659 0.00012502582 2.8087723e-05 -389.07863 0 413700 -389.07863 -389.07863 -2.1233839e-05 -2.6633221e-05 -2.7720469e-05 -9.3478279e-06 -389.07863 0 413800 -389.07863 -389.07863 -5.3589203e-08 -8.1049363e-08 -1.769024e-08 -6.2028007e-08 -389.07863 0 413900 -389.07863 -389.07863 -9.5879414e-09 -1.9424471e-08 2.3299948e-08 -3.2639302e-08 -389.07863 0 413915 -389.07863 -389.07863 4.8332587e-09 4.3796665e-09 7.075746e-09 3.0443636e-09 -389.07863 0 Loop time of 0.663706 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 = -389.074222261 -389.078629156 -389.078629156 Force two-norm initial, final = 0.74529 1.48003e-11 Force max component initial, final = 0.681833 8.41356e-12 Final line search alpha, max atom move = 1 8.41356e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55134 | 0.55134 | 0.55134 | 0.0 | 83.07 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 4.17 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 3.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.13 Other | | 0.06276 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 85 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 : 413915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413915 -389.00184 -389.00184 273.04876 174.13636 101.28433 543.72558 -389.00184 0 414000 -389.00575 -389.00575 -2.4438324 -3.5760938 -3.1461936 -0.60920971 -389.00575 0 414100 -389.00586 -389.00586 6.9847073 4.8530384 6.3408474 9.7602362 -389.00586 0 414200 -389.00586 -389.00586 0.045153793 0.21590194 -0.37945466 0.2990141 -389.00586 0 414300 -389.00586 -389.00586 -0.089558231 -0.077237836 -0.095658237 -0.09577862 -389.00586 0 414400 -389.00586 -389.00586 -0.0026564428 -0.0025351049 -0.0050517092 -0.00038251435 -389.00586 0 414500 -389.00586 -389.00586 -0.008909242 -0.0088287209 -0.0099308927 -0.0079681123 -389.00586 0 414600 -389.00586 -389.00586 -0.00037901611 -0.0025386923 -0.00056921044 0.0019708544 -389.00586 0 414700 -389.00586 -389.00586 4.2834822e-05 -9.5916874e-05 -0.00065756244 0.00088198378 -389.00586 0 414800 -389.00586 -389.00586 1.0738016e-05 1.0352144e-05 1.1688091e-05 1.0173813e-05 -389.00586 0 414900 -389.00586 -389.00586 -5.3276424e-08 -5.1947895e-08 -6.32759e-08 -4.4605476e-08 -389.00586 0 414990 -389.00586 -389.00586 -3.2968637e-09 9.2037232e-09 -1.4597595e-08 -4.4967188e-09 -389.00586 0 Loop time of 0.778297 on 1 procs for 1075 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001839935 -389.005858802 -389.005858802 Force two-norm initial, final = 0.719804 2.22471e-11 Force max component initial, final = 0.646495 1.73673e-11 Final line search alpha, max atom move = 1 1.73673e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63675 | 0.63675 | 0.63675 | 0.0 | 81.81 Neigh | 0.040973 | 0.040973 | 0.040973 | 0.0 | 5.26 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 3.19 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.07455 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 122 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 : 414990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414990 -388.94545 -388.94545 176.46834 42.183382 53.160045 434.06158 -388.94545 0 415000 -388.94719 -388.94719 100.6036 210.00559 244.70851 -152.90331 -388.94719 0 415100 -388.94802 -388.94802 2.2905874 3.4510746 1.8439517 1.5767359 -388.94802 0 415200 -388.94805 -388.94805 -3.0021774 -0.73775979 -5.6782325 -2.5905397 -388.94805 0 415300 -388.94805 -388.94805 -0.024863851 0.45241212 0.031544247 -0.55854792 -388.94805 0 415400 -388.94805 -388.94805 -0.073786189 -0.071914426 -0.078436362 -0.071007779 -388.94805 0 415500 -388.94805 -388.94805 0.0024232343 -0.024274801 0.0024355445 0.029108959 -388.94805 0 415600 -388.94805 -388.94805 -0.087725436 -0.098117883 -0.083883145 -0.08117528 -388.94805 0 415700 -388.94805 -388.94805 -9.4482325e-05 0.0013773744 0.0062500139 -0.0079108352 -388.94805 0 415800 -388.94805 -388.94805 -9.6634531e-06 0.0007264386 -0.001043874 0.00028844508 -388.94805 0 415900 -388.94805 -388.94805 2.1052386e-06 -2.3123864e-07 4.133645e-06 2.4133093e-06 -388.94805 0 416000 -388.94805 -388.94805 1.2019504e-08 3.0034284e-09 2.0575106e-08 1.2479978e-08 -388.94805 0 416100 -388.94805 -388.94805 5.9215201e-08 4.067705e-08 9.8802915e-08 3.8165638e-08 -388.94805 0 416200 -388.94805 -388.94805 1.7761607e-09 4.6013625e-09 7.4584194e-10 -1.8722431e-11 -388.94805 0 416284 -388.94805 -388.94805 1.5837295e-09 2.2554903e-09 1.4833576e-09 1.0123407e-09 -388.94805 0 Loop time of 0.891257 on 1 procs for 1294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945449916 -388.948048823 -388.948048823 Force two-norm initial, final = 0.545218 4.26003e-12 Force max component initial, final = 0.516363 2.68431e-12 Final line search alpha, max atom move = 1 2.68431e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7376 | 0.7376 | 0.7376 | 0.0 | 82.76 Neigh | 0.039171 | 0.039171 | 0.039171 | 0.0 | 4.39 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 3.16 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.13 Other | | 0.08495 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 124 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 : 416284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416284 -388.90042 -388.90042 117.87442 -1.317704 20.193711 334.74725 -388.90042 0 416300 -388.90163 -388.90163 85.680071 100.08743 101.30508 55.647701 -388.90163 0 416400 -388.90204 -388.90204 8.4203655 10.150776 9.5577253 5.5525951 -388.90204 0 416500 -388.90208 -388.90208 -0.062922784 -0.74197375 0.23394174 0.31926365 -388.90208 0 416600 -388.90208 -388.90208 -0.010508381 -0.066184539 -0.075551625 0.11021102 -388.90208 0 416700 -388.90208 -388.90208 -0.0029167051 -0.0040730086 0.00049252233 -0.005169629 -388.90208 0 416800 -388.90208 -388.90208 2.562458e-06 -0.00069246571 0.00042278078 0.00027737231 -388.90208 0 416900 -388.90208 -388.90208 7.8193622e-08 -2.7470036e-07 8.3668095e-07 -3.2739973e-07 -388.90208 0 417000 -388.90208 -388.90208 -1.9108894e-08 1.2774974e-07 5.4610037e-08 -2.3968646e-07 -388.90208 0 417041 -388.90208 -388.90208 -4.244623e-08 -5.0525491e-08 -4.0602716e-08 -3.6210482e-08 -388.90208 0 Loop time of 0.532525 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 = -388.90042207 -388.902079412 -388.902079412 Force two-norm initial, final = 0.414821 9.42582e-11 Force max component initial, final = 0.398369 6.01516e-11 Final line search alpha, max atom move = 1 6.01516e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42496 | 0.42496 | 0.42496 | 0.0 | 79.80 Neigh | 0.040286 | 0.040286 | 0.040286 | 0.0 | 7.57 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.28 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.04901 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417041 -388.87015 -388.87015 164.95908 146.67865 22.946966 325.25164 -388.87015 0 417100 -388.87169 -388.87169 -12.624305 -7.2344801 -18.311118 -12.327318 -388.87169 0 417200 -388.87182 -388.87182 -1.3332166 -3.0533887 0.18956352 -1.1358245 -388.87182 0 417300 -388.87183 -388.87183 1.3568926 1.2765305 1.9047938 0.8893536 -388.87183 0 417400 -388.87183 -388.87183 0.00012127296 0.0010834576 -0.00043276627 -0.00028687249 -388.87183 0 417500 -388.87183 -388.87183 0.0049349549 0.0051776416 0.0054905549 0.0041366682 -388.87183 0 417600 -388.87183 -388.87183 3.5199487e-06 3.4299074e-06 3.6375105e-06 3.4924282e-06 -388.87183 0 417700 -388.87183 -388.87183 6.8408791e-09 2.4593266e-09 -3.9645029e-08 5.7708339e-08 -388.87183 0 417800 -388.87183 -388.87183 1.312327e-09 3.2977641e-09 1.3223158e-09 -6.8309903e-10 -388.87183 0 417900 -388.87183 -388.87183 -1.3671907e-08 -1.8597579e-08 -7.2153733e-09 -1.5202769e-08 -388.87183 0 418000 -388.87183 -388.87183 -1.543557e-08 -2.07483e-09 -2.4841808e-08 -1.9390072e-08 -388.87183 0 418049 -388.87183 -388.87183 -5.8729846e-10 -3.116383e-10 -5.0740704e-10 -9.4285004e-10 -388.87183 0 Loop time of 0.660377 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870150219 -388.871825093 -388.871825093 Force two-norm initial, final = 0.436581 1.77297e-12 Force max component initial, final = 0.387195 1.12234e-12 Final line search alpha, max atom move = 1 1.12234e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54944 | 0.54944 | 0.54944 | 0.0 | 83.20 Neigh | 0.026121 | 0.026121 | 0.026121 | 0.0 | 3.96 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 3.16 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.13 Other | | 0.06295 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13313 ave 13313 max 13313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13313 Ave neighs/atom = 114.767 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418049 -388.85941 -388.85941 121.45502 223.00052 2.5168671 138.84766 -388.85941 0 418100 -388.85982 -388.85982 -1.1996046 -0.84863922 -1.350582 -1.3995926 -388.85982 0 418200 -388.85983 -388.85983 -1.4257873 -1.7383092 -1.3065744 -1.2324784 -388.85983 0 418300 -388.85983 -388.85983 0.0019442506 0.027392082 -0.047486745 0.025927414 -388.85983 0 418400 -388.85983 -388.85983 -0.00037227211 -0.0015461891 4.5333027e-06 0.00042483943 -388.85983 0 418500 -388.85983 -388.85983 -5.8569156e-07 -4.338967e-06 -3.3484155e-06 5.9303078e-06 -388.85983 0 418600 -388.85983 -388.85983 -1.2052886e-08 -4.6143339e-09 -8.6528815e-09 -2.2891443e-08 -388.85983 0 418601 -388.85983 -388.85983 6.0555595e-09 9.7770626e-09 8.267859e-09 1.217568e-10 -388.85983 0 Loop time of 0.378094 on 1 procs for 552 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 = -388.859412009 -388.859831266 -388.859831266 Force two-norm initial, final = 0.318354 2.00621e-11 Force max component initial, final = 0.265594 1.16442e-11 Final line search alpha, max atom move = 1 1.16442e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31788 | 0.31788 | 0.31788 | 0.0 | 84.07 Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 2.79 Comm | 0.011771 | 0.011771 | 0.011771 | 0.0 | 3.11 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.14 Other | | 0.03728 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 418601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418601 -388.85918 -388.85918 -27.631068 2.3563161 -18.85314 -66.396379 -388.85918 0 418700 -388.85921 -388.85921 -0.48838688 -0.977582 0.51703515 -1.0046138 -388.85921 0 418800 -388.85921 -388.85921 -0.41959978 -0.58570917 -0.56987859 -0.10321157 -388.85921 0 418900 -388.85921 -388.85921 -0.28487706 -0.095410062 -0.41826284 -0.34095829 -388.85921 0 419000 -388.85921 -388.85921 0.0066209783 0.004653062 0.0062144892 0.0089953836 -388.85921 0 419100 -388.85921 -388.85921 -0.00018732371 -0.00014784009 -0.00018517781 -0.00022895323 -388.85921 0 419200 -388.85921 -388.85921 -5.8717786e-08 -4.1244279e-07 -1.670626e-06 1.9069154e-06 -388.85921 0 419209 -388.85921 -388.85921 1.9696314e-06 -1.4894645e-05 4.4140345e-06 1.6389504e-05 -388.85921 0 Loop time of 0.413563 on 1 procs for 608 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 = -388.859180161 -388.859207036 -388.859207036 Force two-norm initial, final = 0.0826108 2.93118e-08 Force max component initial, final = 0.0790952 1.95246e-08 Final line search alpha, max atom move = 1 1.95246e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3537 | 0.3537 | 0.3537 | 0.0 | 85.52 Neigh | 0.0052128 | 0.0052128 | 0.0052128 | 0.0 | 1.26 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 3.07 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.13 Other | | 0.04131 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 419209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419209 -388.86939 -388.86939 -145.47041 -190.95425 -32.956639 -212.50035 -388.86939 0 419300 -388.86996 -388.86996 -1.6600708 -4.2185189 -2.1628382 1.4011448 -388.86996 0 419400 -388.86997 -388.86997 -0.27641657 -0.14950373 -0.43123184 -0.24851414 -388.86997 0 419500 -388.86997 -388.86997 -0.049091936 -0.11034658 0.00094450743 -0.037873734 -388.86997 0 419600 -388.86997 -388.86997 0.014020663 0.01296845 0.014978507 0.014115031 -388.86997 0 419700 -388.86997 -388.86997 -0.012837415 -0.015341313 -0.013388067 -0.009782865 -388.86997 0 419800 -388.86997 -388.86997 -3.2468183e-06 -4.2615181e-06 9.6895555e-06 -1.5168492e-05 -388.86997 0 419900 -388.86997 -388.86997 1.1825078e-06 2.5493287e-06 2.138954e-06 -1.1407593e-06 -388.86997 0 420000 -388.86997 -388.86997 -1.6339463e-07 -1.4450146e-07 -1.597514e-07 -1.8593105e-07 -388.86997 0 420071 -388.86997 -388.86997 7.2245602e-10 1.3901221e-09 -2.8907175e-10 1.0663177e-09 -388.86997 0 Loop time of 0.578765 on 1 procs for 862 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869390456 -388.869965074 -388.869965074 Force two-norm initial, final = 0.347831 5.25571e-12 Force max component initial, final = 0.253129 1.6558e-12 Final line search alpha, max atom move = 1 1.6558e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48822 | 0.48822 | 0.48822 | 0.0 | 84.36 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 2.69 Comm | 0.018057 | 0.018057 | 0.018057 | 0.0 | 3.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.13 Other | | 0.05602 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 420071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420071 -388.89617 -388.89617 -149.60171 -163.13303 -31.649425 -254.02266 -388.89617 0 420100 -388.89701 -388.89701 -57.222146 -20.270706 -100.79154 -50.604195 -388.89701 0 420200 -388.89709 -388.89709 -0.38579468 -0.78078737 -0.42998553 0.053388869 -388.89709 0 420300 -388.89709 -388.89709 -0.18437179 -0.24849258 -0.068387086 -0.2362357 -388.89709 0 420400 -388.89709 -388.89709 -0.18106275 0.091363169 -0.28561162 -0.34893981 -388.89709 0 420500 -388.89709 -388.89709 -0.0072669033 0.01376326 0.044131952 -0.079695922 -388.89709 0 420600 -388.89709 -388.89709 -0.0097374566 -0.028937862 -0.0057941684 0.0055196606 -388.89709 0 420661 -388.89709 -388.89709 0.00010398916 -0.0004281906 -0.001078199 0.001818357 -388.89709 0 Loop time of 0.414147 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 = -388.896166844 -388.897090654 -388.897090654 Force two-norm initial, final = 0.371877 7.53414e-06 Force max component initial, final = 0.302513 2.16536e-06 Final line search alpha, max atom move = 1 2.16536e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34345 | 0.34345 | 0.34345 | 0.0 | 82.93 Neigh | 0.017601 | 0.017601 | 0.017601 | 0.0 | 4.25 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 3.13 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.03948 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420661 -388.93621 -388.93621 -102.63856 -28.25447 -27.484757 -252.17646 -388.93621 0 420700 -388.93715 -388.93715 -2.3269156 -0.85316425 -11.862145 5.7345624 -388.93715 0 420800 -388.9372 -388.9372 0.19257352 0.7589185 0.16042616 -0.34162409 -388.9372 0 420900 -388.9372 -388.9372 0.20497937 -0.70361735 0.49136594 0.82718951 -388.9372 0 421000 -388.9372 -388.9372 0.086971873 0.24694199 -0.029227307 0.043200931 -388.9372 0 421100 -388.9372 -388.9372 0.0037113481 0.0045187828 0.0029666979 0.0036485636 -388.9372 0 421197 -388.9372 -388.9372 -1.6046082e-05 -2.4639621e-05 -2.2200082e-05 -1.2985419e-06 -388.9372 0 Loop time of 0.366598 on 1 procs for 536 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936209972 -388.937204122 -388.937204122 Force two-norm initial, final = 0.319448 2.15975e-07 Force max component initial, final = 0.300237 4.69991e-08 Final line search alpha, max atom move = 1 4.69991e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30107 | 0.30107 | 0.30107 | 0.0 | 82.13 Neigh | 0.018844 | 0.018844 | 0.018844 | 0.0 | 5.14 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 3.31 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03401 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 421197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421197 -388.98483 -388.98483 -111.22993 0.83439336 -39.331092 -295.19309 -388.98483 0 421200 -388.98495 -388.98495 107.54429 6.5906866 45.704402 270.33779 -388.98495 0 421300 -388.98628 -388.98628 0.32209495 8.9555564 -4.2913554 -3.6979162 -388.98628 0 421400 -388.9863 -388.9863 -0.1241395 0.53877078 -0.83906539 -0.072123888 -388.9863 0 421500 -388.9863 -388.9863 0.22382788 0.31953964 0.029882314 0.3220617 -388.9863 0 421600 -388.9863 -388.9863 0.13830018 0.20238749 0.14274621 0.06976684 -388.9863 0 421700 -388.9863 -388.9863 -0.097019902 -0.13135961 -0.13937399 -0.020326104 -388.9863 0 421800 -388.9863 -388.9863 -0.016552791 0.027683447 0.0028802945 -0.080222115 -388.9863 0 421900 -388.9863 -388.9863 -0.013292071 -0.038055199 0.063002512 -0.064823525 -388.9863 0 422000 -388.9863 -388.9863 -0.0019975711 -0.00074282714 -0.0022620269 -0.0029878591 -388.9863 0 422100 -388.9863 -388.9863 -7.5914231e-08 4.7427689e-07 -2.7582491e-06 2.0562296e-06 -388.9863 0 422200 -388.9863 -388.9863 1.0536551e-09 1.2455922e-09 1.7818192e-08 -1.5902819e-08 -388.9863 0 422300 -388.9863 -388.9863 -1.0136272e-08 -7.4278234e-08 6.2137636e-08 -1.8268217e-08 -388.9863 0 422393 -388.9863 -388.9863 -5.2021413e-09 6.6044633e-11 -7.0117682e-09 -8.6607005e-09 -388.9863 0 Loop time of 0.795567 on 1 procs for 1196 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984828032 -388.986299915 -388.986299915 Force two-norm initial, final = 0.374785 1.39448e-11 Force max component initial, final = 0.351387 1.031e-11 Final line search alpha, max atom move = 1 1.031e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67713 | 0.67713 | 0.67713 | 0.0 | 85.11 Neigh | 0.016499 | 0.016499 | 0.016499 | 0.0 | 2.07 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 3.02 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.13 Other | | 0.07661 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 422393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422393 -389.04387 -389.04387 -243.07967 -223.55237 -94.13027 -411.55637 -389.04387 0 422400 -389.04593 -389.04593 -11.221632 -7.2596715 7.6207709 -34.025997 -389.04593 0 422500 -389.04666 -389.04666 8.0022822 6.5432294 11.054027 6.4095899 -389.04666 0 422600 -389.04669 -389.04669 0.26651588 0.23298212 -0.97392306 1.5404886 -389.04669 0 422700 -389.04669 -389.04669 0.15280665 0.15017763 0.15002176 0.15822056 -389.04669 0 422800 -389.04669 -389.04669 -7.7191667e-05 -0.00023230454 -4.4378219e-05 4.5107757e-05 -389.04669 0 422888 -389.04669 -389.04669 -2.814598e-05 -1.8753347e-05 -3.5134172e-05 -3.0550421e-05 -389.04669 0 Loop time of 0.366016 on 1 procs for 495 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 = -389.04387297 -389.046686137 -389.046686137 Force two-norm initial, final = 0.593458 8.75274e-08 Force max component initial, final = 0.489797 4.17949e-08 Final line search alpha, max atom move = 1 4.17949e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28671 | 0.28671 | 0.28671 | 0.0 | 78.33 Neigh | 0.033317 | 0.033317 | 0.033317 | 0.0 | 9.10 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 3.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03312 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 422888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422888 -389.11413 -389.11413 -231.9997 -173.35221 -90.991316 -431.65557 -389.11413 0 422900 -389.11687 -389.11687 -16.805984 -34.067417 -67.635958 51.285423 -389.11687 0 423000 -389.11734 -389.11734 7.4033748 15.103628 3.8238833 3.2826134 -389.11734 0 423100 -389.11735 -389.11735 -0.51888448 -0.22645922 -1.2232443 -0.10694991 -389.11735 0 423200 -389.11735 -389.11735 -0.14084538 -0.2124344 0.042769603 -0.25287134 -389.11735 0 423300 -389.11735 -389.11735 -0.0048236178 -0.0056833823 -0.0073598378 -0.0014276333 -389.11735 0 423400 -389.11735 -389.11735 -6.391649e-05 -0.00020583084 -4.180971e-05 5.5891085e-05 -389.11735 0 423500 -389.11735 -389.11735 -3.6474625e-07 2.6138144e-06 -2.8079766e-06 -9.0007646e-07 -389.11735 0 423600 -389.11735 -389.11735 -5.3476191e-07 -6.9217793e-07 -6.8186065e-07 -2.3024715e-07 -389.11735 0 423681 -389.11735 -389.11735 5.7237391e-10 2.1500467e-09 2.4815424e-09 -2.9144674e-09 -389.11735 0 Loop time of 0.584153 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114132151 -389.117349733 -389.117349733 Force two-norm initial, final = 0.59417 1.44268e-11 Force max component initial, final = 0.513521 3.46701e-12 Final line search alpha, max atom move = 1 3.46701e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 82.06 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 5.00 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 3.16 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.13 Other | | 0.05623 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 88 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 : 423681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423681 -389.19049 -389.19049 -315.05299 -169.88093 -80.029982 -695.24807 -389.19049 0 423700 -389.19524 -389.19524 -34.865492 -52.567512 -0.4408877 -51.588077 -389.19524 0 423800 -389.19646 -389.19646 63.240072 58.71189 42.351076 88.657251 -389.19646 0 423900 -389.1965 -389.1965 0.33888189 -0.18785095 0.83018255 0.37431406 -389.1965 0 424000 -389.19651 -389.19651 0.12900656 -0.016086112 0.49344646 -0.090340668 -389.19651 0 424100 -389.19651 -389.19651 0.049859809 0.15683782 0.14084247 -0.14810087 -389.19651 0 424200 -389.19651 -389.19651 0.036041891 -0.014114017 0.060910406 0.061329283 -389.19651 0 424300 -389.19651 -389.19651 -0.032238812 -0.086173577 0.12999397 -0.14053683 -389.19651 0 424400 -389.19651 -389.19651 0.001130783 0.003908999 -0.0054715822 0.0049549322 -389.19651 0 424457 -389.19651 -389.19651 0.002415886 -0.015212192 0.019095194 0.0033646561 -389.19651 0 Loop time of 0.543391 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190485795 -389.196505338 -389.196505338 Force two-norm initial, final = 0.882903 2.9565e-05 Force max component initial, final = 0.826806 2.2692e-05 Final line search alpha, max atom move = 1 2.2692e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44552 | 0.44552 | 0.44552 | 0.0 | 81.99 Neigh | 0.028314 | 0.028314 | 0.028314 | 0.0 | 5.21 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 3.19 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.05143 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 424457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424457 -389.27442 -389.27442 -256.42188 -95.700834 -51.326458 -622.23834 -389.27442 0 424500 -389.27903 -389.27903 29.962125 -0.19175989 52.126188 37.951949 -389.27903 0 424600 -389.27926 -389.27926 -14.028591 -17.098202 -17.638399 -7.3491719 -389.27926 0 424700 -389.27931 -389.27931 -4.1582319 -8.0548212 0.0036194034 -4.423494 -389.27931 0 424800 -389.27931 -389.27931 1.7491458 2.0767779 1.8125169 1.3581428 -389.27931 0 424900 -389.27931 -389.27931 0.0081777295 0.0094334439 0.0035665298 0.011533215 -389.27931 0 425000 -389.27931 -389.27931 0.00038602854 -0.0015064008 0.0052430987 -0.0025786123 -389.27931 0 425100 -389.27931 -389.27931 2.9444696e-05 3.7660961e-05 3.3486511e-05 1.7186615e-05 -389.27931 0 425200 -389.27931 -389.27931 1.7764559e-08 7.4040905e-06 -6.5995194e-06 -7.5127742e-07 -389.27931 0 425300 -389.27931 -389.27931 -8.6374856e-10 -1.8446653e-09 -1.243261e-08 1.168603e-08 -389.27931 0 425314 -389.27931 -389.27931 -5.147748e-09 -2.4402025e-09 -9.7866142e-09 -3.2164273e-09 -389.27931 0 Loop time of 0.61694 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 = -389.274416793 -389.279314278 -389.279314278 Force two-norm initial, final = 0.780245 2.3606e-11 Force max component initial, final = 0.739552 1.16258e-11 Final line search alpha, max atom move = 1 1.16258e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49465 | 0.49465 | 0.49465 | 0.0 | 80.18 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 7.20 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 3.30 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.12 Other | | 0.0566 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425314 -389.35117 -389.35117 -182.07658 -58.996493 -13.354702 -473.87856 -389.35117 0 425400 -389.35442 -389.35442 1.7612439 9.9353182 4.0825326 -8.734119 -389.35442 0 425500 -389.35445 -389.35445 -0.51133219 -1.9812866 0.42307996 0.024210025 -389.35445 0 425600 -389.35445 -389.35445 -0.082906349 -0.038976643 0.060845925 -0.27058833 -389.35445 0 425700 -389.35445 -389.35445 0.040978086 0.015323274 0.070711411 0.036899572 -389.35445 0 425800 -389.35445 -389.35445 0.035336674 0.021895382 0.066795873 0.017318766 -389.35445 0 425900 -389.35445 -389.35445 0.0013108869 -0.00016298778 0.0018774918 0.0022181568 -389.35445 0 426000 -389.35445 -389.35445 0.00046381823 0.00051530892 0.0003987435 0.00047740226 -389.35445 0 426100 -389.35445 -389.35445 3.6952095e-08 4.1188429e-06 4.9804035e-06 -8.9883901e-06 -389.35445 0 426154 -389.35445 -389.35445 -2.9397701e-07 -1.840702e-07 -2.7198621e-07 -4.2587462e-07 -389.35445 0 Loop time of 0.584982 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 = -389.351169727 -389.354446913 -389.354446913 Force two-norm initial, final = 0.597614 6.42474e-10 Force max component initial, final = 0.56298 5.06033e-10 Final line search alpha, max atom move = 1 5.06033e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48405 | 0.48405 | 0.48405 | 0.0 | 82.75 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 4.46 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.19 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.0553 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 426154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426154 -389.40994 -389.40994 -114.71677 -60.516072 15.022623 -298.65685 -389.40994 0 426200 -389.41173 -389.41173 -2.6544584 -2.6259344 -2.7230773 -2.6143635 -389.41173 0 426300 -389.41176 -389.41176 -0.4744685 -3.8128277 2.3017495 0.087672744 -389.41176 0 426400 -389.41177 -389.41177 0.0033569259 0.0086205915 -0.018610109 0.020060295 -389.41177 0 426500 -389.41177 -389.41177 0.00024861918 0.00029163168 9.7419539e-05 0.00035680631 -389.41177 0 426600 -389.41177 -389.41177 9.9804937e-07 -9.0559691e-06 1.980595e-06 1.0069522e-05 -389.41177 0 426700 -389.41177 -389.41177 1.0307089e-07 2.7974133e-07 3.2354484e-07 -2.940735e-07 -389.41177 0 426800 -389.41177 -389.41177 -7.5488107e-09 -6.7907891e-09 -8.786768e-09 -7.0688751e-09 -389.41177 0 426886 -389.41177 -389.41177 3.6079167e-09 7.1515742e-09 4.1254627e-09 -4.5328667e-10 -389.41177 0 Loop time of 0.536709 on 1 procs for 732 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 = -389.409938475 -389.411765588 -389.411765588 Force two-norm initial, final = 0.391624 1.06989e-11 Force max component initial, final = 0.35471 8.49185e-12 Final line search alpha, max atom move = 1 8.49185e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45162 | 0.45162 | 0.45162 | 0.0 | 84.15 Neigh | 0.015006 | 0.015006 | 0.015006 | 0.0 | 2.80 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 3.08 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.14 Other | | 0.05265 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 39 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 : 426886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426886 -389.44342 -389.44342 -12.236236 7.5604638 38.692815 -82.961988 -389.44342 0 426900 -389.44387 -389.44387 -76.835299 -90.634795 -82.028269 -57.842831 -389.44387 0 427000 -389.44391 -389.44391 1.0203359 1.9685154 1.0058763 0.086615933 -389.44391 0 427100 -389.44391 -389.44391 0.96671082 1.959597 0.61149465 0.32904084 -389.44391 0 427200 -389.44391 -389.44391 1.0119435 1.9400988 0.97411787 0.12161391 -389.44391 0 427300 -389.44391 -389.44391 -0.14842268 -0.096847021 -0.14250509 -0.20591593 -389.44391 0 427400 -389.44391 -389.44391 -0.098740343 -0.12914989 -0.11109229 -0.055978841 -389.44391 0 427477 -389.44391 -389.44391 0.021317697 0.020975369 0.027901125 0.015076598 -389.44391 0 Loop time of 0.411445 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 = -389.443422771 -389.443914307 -389.443914307 Force two-norm initial, final = 0.137232 5.68153e-05 Force max component initial, final = 0.0985148 3.31291e-05 Final line search alpha, max atom move = 1 3.31291e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34543 | 0.34543 | 0.34543 | 0.0 | 83.96 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 3.24 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 3.07 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.13 Other | | 0.0394 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 427477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427477 -389.44693 -389.44693 -46.349324 -16.536738 -36.249388 -86.261847 -389.44693 0 427500 -389.44696 -389.44696 3.6981461 -0.064014103 -3.0705276 14.22898 -389.44696 0 427600 -389.44697 -389.44697 -0.97750494 -0.84920562 -0.69580601 -1.3875032 -389.44697 0 427700 -389.44697 -389.44697 -0.017492402 -0.010293436 -0.028366902 -0.013816868 -389.44697 0 427800 -389.44697 -389.44697 -0.041003958 -0.07368423 0.070559962 -0.11988761 -389.44697 0 427802 -389.44697 -389.44697 -0.020948323 -0.020642837 -0.025626809 -0.016575323 -389.44697 0 Loop time of 0.22293 on 1 procs for 325 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 = -389.446928033 -389.446969019 -389.446969019 Force two-norm initial, final = 0.113677 6.35974e-05 Force max component initial, final = 0.102429 3.04281e-05 Final line search alpha, max atom move = 1 3.04281e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18608 | 0.18608 | 0.18608 | 0.0 | 83.47 Neigh | 0.0083222 | 0.0083222 | 0.0083222 | 0.0 | 3.73 Comm | 0.0068643 | 0.0068643 | 0.0068643 | 0.0 | 3.08 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.15 Other | | 0.02126 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 427802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427802 -389.41518 -389.41518 80.479727 87.984514 24.093899 129.36077 -389.41518 0 427900 -389.41616 -389.41616 -3.9765736 -4.8985199 -4.1497804 -2.8814206 -389.41616 0 428000 -389.41616 -389.41616 -0.023908993 -0.032211673 -0.034141729 -0.0053735776 -389.41616 0 428041 -389.41616 -389.41616 0.0015932501 0.0040175625 -0.00010579092 0.00086797864 -389.41616 0 Loop time of 0.168413 on 1 procs for 239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415182211 -389.416160197 -389.416160197 Force two-norm initial, final = 0.228908 1.21071e-05 Force max component initial, final = 0.153596 4.77058e-06 Final line search alpha, max atom move = 1 4.77058e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13962 | 0.13962 | 0.13962 | 0.0 | 82.90 Neigh | 0.0073721 | 0.0073721 | 0.0073721 | 0.0 | 4.38 Comm | 0.0053318 | 0.0053318 | 0.0053318 | 0.0 | 3.17 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.13 Other | | 0.01583 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 428041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428041 -389.35107 -389.35107 221.68037 184.0143 78.927593 402.09923 -389.35107 0 428100 -389.35408 -389.35408 4.5445657 4.0724021 2.733293 6.8280021 -389.35408 0 428200 -389.35411 -389.35411 -0.96642509 -1.1076722 -0.7827287 -1.0088743 -389.35411 0 428300 -389.35411 -389.35411 -0.0085863213 0.54678286 -0.062687701 -0.50985412 -389.35411 0 428400 -389.35411 -389.35411 0.24319196 0.26918563 0.24357802 0.21681223 -389.35411 0 428478 -389.35411 -389.35411 0.021125927 0.0075133114 0.030398239 0.025466232 -389.35411 0 Loop time of 0.3291 on 1 procs for 437 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 = -389.351066569 -389.354110191 -389.354110191 Force two-norm initial, final = 0.576994 4.80392e-05 Force max component initial, final = 0.477473 3.61055e-05 Final line search alpha, max atom move = 1 3.61055e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26239 | 0.26239 | 0.26239 | 0.0 | 79.73 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 7.53 Comm | 0.010888 | 0.010888 | 0.010888 | 0.0 | 3.31 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.12 Other | | 0.03057 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 428478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428478 -389.26395 -389.26395 205.6549 75.234238 18.459114 523.27135 -389.26395 0 428500 -389.26793 -389.26793 -10.333231 -26.065456 -70.506055 65.571817 -389.26793 0 428600 -389.26821 -389.26821 -0.75855012 -0.15422718 -1.2496405 -0.87178271 -389.26821 0 428700 -389.26822 -389.26822 -0.1664807 -0.21891463 -0.037451021 -0.24307647 -389.26822 0 428800 -389.26822 -389.26822 0.012486806 0.010542072 0.044494056 -0.017575709 -389.26822 0 428900 -389.26822 -389.26822 -0.021371108 -0.0471221 -0.0062659344 -0.010725289 -389.26822 0 428902 -389.26822 -389.26822 0.00034744435 0.00084742319 0.0010211148 -0.000826205 -389.26822 0 Loop time of 0.309745 on 1 procs for 424 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 = -389.263948391 -389.268221753 -389.268221753 Force two-norm initial, final = 0.67771 8.7063e-06 Force max component initial, final = 0.621515 1.64566e-06 Final line search alpha, max atom move = 1 1.64566e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24257 | 0.24257 | 0.24257 | 0.0 | 78.31 Neigh | 0.028801 | 0.028801 | 0.028801 | 0.0 | 9.30 Comm | 0.010376 | 0.010376 | 0.010376 | 0.0 | 3.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.12 Other | | 0.02755 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428902 -389.16407 -389.16407 231.45342 35.61059 38.225775 620.52389 -389.16407 0 429000 -389.16937 -389.16937 8.0136108 -7.7629497 8.0124645 23.791318 -389.16937 0 429100 -389.1694 -389.1694 -0.82690202 -1.0115122 -1.1684795 -0.30071435 -389.1694 0 429200 -389.1694 -389.1694 -0.021733386 -0.25910705 0.29081371 -0.096906812 -389.1694 0 429300 -389.1694 -389.1694 -0.021686366 -0.032254129 -0.053711215 0.020906245 -389.1694 0 429400 -389.1694 -389.1694 -0.0034688806 -0.0035984573 -0.0059618184 -0.00084636624 -389.1694 0 429421 -389.1694 -389.1694 0.011652807 0.014501564 0.010232632 0.010224226 -389.1694 0 Loop time of 0.369735 on 1 procs for 519 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 = -389.164068245 -389.169399478 -389.169399478 Force two-norm initial, final = 0.789668 2.43998e-05 Force max component initial, final = 0.73722 1.72368e-05 Final line search alpha, max atom move = 1 1.72368e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28917 | 0.28917 | 0.28917 | 0.0 | 78.21 Neigh | 0.035385 | 0.035385 | 0.035385 | 0.0 | 9.57 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 3.31 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.12 Other | | 0.03242 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 429421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429421 -389.061 -389.061 271.24118 62.002042 72.452736 679.26878 -389.061 0 429500 -389.06686 -389.06686 1.1657263 5.4678541 -1.3958741 -0.57480106 -389.06686 0 429600 -389.06696 -389.06696 -0.13923684 -0.22354735 -0.095543396 -0.098619784 -389.06696 0 429700 -389.06696 -389.06696 -0.29364937 -0.62808045 0.34798946 -0.60085712 -389.06696 0 429800 -389.06696 -389.06696 -0.96842134 -1.1808843 -0.83207837 -0.89230135 -389.06696 0 429900 -389.06696 -389.06696 -0.33289856 -0.44282957 -0.28741004 -0.26845606 -389.06696 0 430000 -389.06696 -389.06696 -0.11709006 -0.13944861 -0.12271743 -0.08910415 -389.06696 0 430100 -389.06696 -389.06696 -0.00045367803 -0.00032349838 0.005773893 -0.0068114287 -389.06696 0 430200 -389.06696 -389.06696 0.00054757592 0.0033409409 -0.0057957843 0.0040975712 -389.06696 0 430290 -389.06696 -389.06696 -0.0012471502 -0.0016100666 -0.00054323945 -0.0015881447 -389.06696 0 Loop time of 0.63858 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060997281 -389.066956942 -389.066956942 Force two-norm initial, final = 0.861839 2.76762e-06 Force max component initial, final = 0.807271 1.91449e-06 Final line search alpha, max atom move = 1 1.91449e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52506 | 0.52506 | 0.52506 | 0.0 | 82.22 Neigh | 0.030987 | 0.030987 | 0.030987 | 0.0 | 4.85 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 3.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.13 Other | | 0.06109 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 430290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430290 -388.96411 -388.96411 344.91517 183.16769 120.3088 731.26902 -388.96411 0 430300 -388.96883 -388.96883 150.62514 -42.807087 -116.50075 611.18325 -388.96883 0 430400 -388.97087 -388.97087 -4.1405432 -4.0931952 -3.3588791 -4.9695551 -388.97087 0 430500 -388.97096 -388.97096 1.0139648 1.5133939 2.8068197 -1.2783192 -388.97096 0 430600 -388.97096 -388.97096 1.0342296 0.91231193 1.0804686 1.1099082 -388.97096 0 430700 -388.97096 -388.97096 0.25233961 0.47967125 0.13869532 0.13865227 -388.97096 0 430800 -388.97096 -388.97096 0.12600879 -0.030528207 0.25054402 0.15801056 -388.97096 0 430900 -388.97096 -388.97096 0.11584688 -0.080869565 0.25886235 0.16954785 -388.97096 0 431000 -388.97096 -388.97096 0.0057127095 -0.23295907 -0.048989766 0.29908696 -388.97096 0 431100 -388.97096 -388.97096 0.0020760736 0.0024819147 0.0019253909 0.0018209153 -388.97096 0 431170 -388.97096 -388.97096 -0.00027193745 0.00017103392 8.6326218e-05 -0.0010731725 -388.97096 0 Loop time of 0.650389 on 1 procs for 880 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964106085 -388.970961604 -388.970961604 Force two-norm initial, final = 0.949453 2.09949e-06 Force max component initial, final = 0.869434 1.27583e-06 Final line search alpha, max atom move = 1 1.27583e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52888 | 0.52888 | 0.52888 | 0.0 | 81.32 Neigh | 0.038106 | 0.038106 | 0.038106 | 0.0 | 5.86 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 3.23 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.13 Other | | 0.06136 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431170 -388.88464 -388.88464 412.09273 316.35093 164.26155 755.66572 -388.88464 0 431200 -388.89166 -388.89166 -39.234344 -106.57748 60.425026 -71.550577 -388.89166 0 431300 -388.8924 -388.8924 -0.91346866 5.292623 -3.2030033 -4.8300257 -388.8924 0 431400 -388.89247 -388.89247 -1.9258712 3.8948177 -2.8017712 -6.8706599 -388.89247 0 431500 -388.89247 -388.89247 0.14193557 0.19236542 0.6844421 -0.45100082 -388.89247 0 431600 -388.89247 -388.89247 -0.0088809805 -0.0076843467 -0.0010964549 -0.01786214 -388.89247 0 431700 -388.89247 -388.89247 -0.0033471302 -0.0061122442 -0.0021436638 -0.0017854827 -388.89247 0 431800 -388.89247 -388.89247 0.002171136 0.0018090429 0.0026741409 0.0020302243 -388.89247 0 431900 -388.89247 -388.89247 3.5618558e-06 -2.7713007e-05 8.3693395e-06 3.0029235e-05 -388.89247 0 432000 -388.89247 -388.89247 8.8417907e-08 -8.0765754e-09 4.4655842e-07 -1.7322812e-07 -388.89247 0 432100 -388.89247 -388.89247 1.4453667e-08 3.4145407e-08 6.0231629e-09 3.19243e-09 -388.89247 0 432200 -388.89247 -388.89247 8.9998259e-09 1.5101614e-08 5.9204037e-09 5.9774598e-09 -388.89247 0 432300 -388.89247 -388.89247 2.9209833e-09 4.3112768e-09 2.6193574e-09 1.8323158e-09 -388.89247 0 432328 -388.89247 -388.89247 6.1271849e-10 1.4221124e-09 8.9401444e-11 3.2664164e-10 -388.89247 0 Loop time of 0.820259 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.8846426 -388.892469394 -388.892469394 Force two-norm initial, final = 1.02893 2.17278e-12 Force max component initial, final = 0.898981 1.69304e-12 Final line search alpha, max atom move = 1 1.69304e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67713 | 0.67713 | 0.67713 | 0.0 | 82.55 Neigh | 0.038606 | 0.038606 | 0.038606 | 0.0 | 4.71 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 3.14 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.13 Other | | 0.07751 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 107 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432328 -388.82627 -388.82627 272.09999 111.63033 106.36666 598.303 -388.82627 0 432400 -388.83161 -388.83161 40.81632 21.620475 60.356132 40.472354 -388.83161 0 432500 -388.83183 -388.83183 -1.4695935 -3.4570675 -2.2478832 1.2961702 -388.83183 0 432600 -388.83184 -388.83184 -0.31676594 -0.41141823 -0.15403238 -0.3848472 -388.83184 0 432700 -388.83184 -388.83184 0.11100451 0.044894271 0.13130493 0.15681433 -388.83184 0 432800 -388.83184 -388.83184 -0.06486049 0.065011804 -0.12293712 -0.13665615 -388.83184 0 432900 -388.83184 -388.83184 -0.013885782 -0.024936975 -0.0038755822 -0.012844788 -388.83184 0 432930 -388.83184 -388.83184 -0.0011044109 -0.00092994779 -0.00066111121 -0.0017221736 -388.83184 0 Loop time of 0.399023 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826273855 -388.831840661 -388.831840661 Force two-norm initial, final = 0.761736 6.36002e-06 Force max component initial, final = 0.712348 2.04998e-06 Final line search alpha, max atom move = 1 2.04998e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33608 | 0.33608 | 0.33608 | 0.0 | 84.22 Neigh | 0.012257 | 0.012257 | 0.012257 | 0.0 | 3.07 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 3.08 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.12 Other | | 0.0378 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 432930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432930 -388.78103 -388.78103 171.74252 116.81829 61.960803 336.44845 -388.78103 0 433000 -388.78329 -388.78329 0.22683407 -1.522198 6.8713797 -4.6686795 -388.78329 0 433100 -388.78334 -388.78334 -0.2238748 -0.79601252 -0.86110829 0.98549641 -388.78334 0 433200 -388.78334 -388.78334 -0.27368433 -0.27525579 -0.3695789 -0.17621829 -388.78334 0 433300 -388.78334 -388.78334 -0.91189516 -0.82743187 -1.0422748 -0.86597876 -388.78334 0 433400 -388.78334 -388.78334 0.00034329769 0.0054018547 -0.0043106897 -6.127203e-05 -388.78334 0 433500 -388.78334 -388.78334 0.00025422291 0.00083952019 -0.000111089 3.4237551e-05 -388.78334 0 433600 -388.78334 -388.78334 3.7683114e-07 3.7078236e-07 4.8786226e-07 2.7184881e-07 -388.78334 0 433700 -388.78334 -388.78334 2.5001422e-08 -2.0885364e-08 9.7988299e-08 -2.0986698e-09 -388.78334 0 433800 -388.78334 -388.78334 6.8298314e-09 6.1883489e-09 9.4730611e-09 4.8280841e-09 -388.78334 0 433860 -388.78334 -388.78334 -8.1939922e-09 -1.3174803e-08 -8.3348973e-09 -3.0722758e-09 -388.78334 0 Loop time of 0.671059 on 1 procs for 930 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 = -388.781030523 -388.783341518 -388.783341518 Force two-norm initial, final = 0.454311 2.01898e-11 Force max component initial, final = 0.400837 1.57008e-11 Final line search alpha, max atom move = 1 1.57008e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55424 | 0.55424 | 0.55424 | 0.0 | 82.59 Neigh | 0.030154 | 0.030154 | 0.030154 | 0.0 | 4.49 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 3.17 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.13 Other | | 0.06432 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 433860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433860 -388.74637 -388.74637 190.05052 227.06596 57.661183 285.42442 -388.74637 0 433900 -388.74815 -388.74815 -13.425906 -17.609847 -6.6817473 -15.986125 -388.74815 0 434000 -388.74833 -388.74833 -3.0646242 3.4696631 -5.3335064 -7.3300295 -388.74833 0 434100 -388.74834 -388.74834 2.9217102 3.8677984 2.4314195 2.4659127 -388.74834 0 434200 -388.74834 -388.74834 -0.0025063272 0.03466196 -0.097642044 0.055461102 -388.74834 0 434300 -388.74834 -388.74834 -0.031487303 -0.082312247 -0.042457476 0.030307816 -388.74834 0 434400 -388.74834 -388.74834 -1.4215958e-05 0.00056726247 -0.00057067565 -3.9234692e-05 -388.74834 0 434500 -388.74834 -388.74834 1.5140901e-05 1.3978535e-05 1.6505496e-05 1.4938672e-05 -388.74834 0 434600 -388.74834 -388.74834 6.5755396e-09 -1.2138501e-08 -3.918464e-09 3.5783584e-08 -388.74834 0 434700 -388.74834 -388.74834 -1.8108519e-08 -2.2481662e-08 -1.4595601e-08 -1.7248294e-08 -388.74834 0 434744 -388.74834 -388.74834 -3.6444105e-09 -4.9503963e-09 -9.6932324e-09 3.7103974e-09 -388.74834 0 Loop time of 0.62656 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 = -388.746366981 -388.748339737 -388.748339737 Force two-norm initial, final = 0.456902 1.66997e-11 Force max component initial, final = 0.340171 1.1559e-11 Final line search alpha, max atom move = 1 1.1559e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51742 | 0.51742 | 0.51742 | 0.0 | 82.58 Neigh | 0.02919 | 0.02919 | 0.02919 | 0.0 | 4.66 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 3.17 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.13 Other | | 0.05911 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434744 -388.72887 -388.72887 189.49527 327.55565 47.381772 193.5484 -388.72887 0 434800 -388.72998 -388.72998 -36.521685 -40.099998 -34.413818 -35.051239 -388.72998 0 434900 -388.73006 -388.73006 0.25012567 0.25864952 0.27925042 0.21247708 -388.73006 0 435000 -388.73007 -388.73007 -0.23296699 -0.27028299 -0.24935335 -0.17926462 -388.73007 0 435100 -388.73007 -388.73007 -1.7408015 -1.7367409 -1.7291273 -1.7565362 -388.73007 0 435200 -388.73007 -388.73007 0.63253307 0.91353337 0.42030754 0.5637583 -388.73007 0 435300 -388.73007 -388.73007 0.0075100852 0.0024136385 0.010873491 0.0092431259 -388.73007 0 435400 -388.73007 -388.73007 5.9086021e-05 6.633864e-05 6.0601058e-05 5.0318365e-05 -388.73007 0 435500 -388.73007 -388.73007 2.0819946e-05 2.0956441e-05 2.1917753e-05 1.9585644e-05 -388.73007 0 435535 -388.73007 -388.73007 -1.0230739e-08 -3.0732169e-09 -6.4076968e-10 -2.6978231e-08 -388.73007 0 Loop time of 0.566887 on 1 procs for 791 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 = -388.728871407 -388.730066235 -388.730066235 Force two-norm initial, final = 0.465158 2.26445e-10 Force max component initial, final = 0.390547 5.19906e-11 Final line search alpha, max atom move = 1 5.19906e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46949 | 0.46949 | 0.46949 | 0.0 | 82.82 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.95 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 3.18 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.12 Other | | 0.05617 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 435535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435535 -388.72439 -388.72439 0.8178898 15.769749 2.6111106 -15.92719 -388.72439 0 435600 -388.72441 -388.72441 0.0035117754 0.0029697491 -0.041902511 0.049468088 -388.72441 0 435700 -388.72441 -388.72441 2.1761843e-05 2.4739279e-06 3.0929857e-05 3.1881745e-05 -388.72441 0 435800 -388.72441 -388.72441 1.7460024e-08 -5.2929358e-08 -5.9199602e-09 1.1122939e-07 -388.72441 0 435900 -388.72441 -388.72441 5.4250145e-08 6.735761e-08 8.2674443e-08 1.2718381e-08 -388.72441 0 436000 -388.72441 -388.72441 -4.8707267e-09 -1.3439738e-08 5.4314721e-10 -1.7155896e-09 -388.72441 0 436078 -388.72441 -388.72441 -1.5335468e-09 -1.3452475e-09 -1.6539905e-09 -1.6014024e-09 -388.72441 0 Loop time of 0.362606 on 1 procs for 543 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 = -388.724388453 -388.72440534 -388.72440534 Force two-norm initial, final = 0.0306188 4.17897e-12 Force max component initial, final = 0.0189978 1.97289e-12 Final line search alpha, max atom move = 1 1.97289e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31005 | 0.31005 | 0.31005 | 0.0 | 85.50 Neigh | 0.0038133 | 0.0038133 | 0.0038133 | 0.0 | 1.05 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 3.08 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.037 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 436078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436078 -388.72758 -388.72758 -54.158208 -15.633829 -44.96662 -101.87418 -388.72758 0 436100 -388.72771 -388.72771 -8.6304409 -3.3278774 -1.0368928 -21.526553 -388.72771 0 436200 -388.72774 -388.72774 -0.23196621 -2.7008853 0.95045561 1.054531 -388.72774 0 436300 -388.72774 -388.72774 -0.20386851 -0.15835906 0.19179907 -0.64504554 -388.72774 0 436400 -388.72774 -388.72774 -0.044448612 0.0017791051 0.041403072 -0.17652801 -388.72774 0 436500 -388.72774 -388.72774 0.0017382975 -0.0046819884 0.017471271 -0.0075743906 -388.72774 0 436600 -388.72774 -388.72774 7.1999438e-05 7.2186698e-05 8.1191171e-05 6.2620444e-05 -388.72774 0 436700 -388.72774 -388.72774 1.3967046e-06 2.2310629e-06 2.0593659e-06 -1.0031507e-07 -388.72774 0 436800 -388.72774 -388.72774 -1.0788181e-07 -1.9202682e-07 -1.5963075e-07 2.8012136e-08 -388.72774 0 436900 -388.72774 -388.72774 2.2967757e-09 1.1855967e-08 9.9019569e-09 -1.4867597e-08 -388.72774 0 437000 -388.72774 -388.72774 -1.6238207e-08 -3.4492916e-08 -2.5126029e-09 -1.1709104e-08 -388.72774 0 437030 -388.72774 -388.72774 2.260337e-09 2.2654065e-09 4.7137514e-09 -1.9814689e-10 -388.72774 0 Loop time of 0.655187 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727583923 -388.727744369 -388.727744369 Force two-norm initial, final = 0.135957 6.59704e-12 Force max component initial, final = 0.121516 5.62177e-12 Final line search alpha, max atom move = 1 5.62177e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5542 | 0.5542 | 0.5542 | 0.0 | 84.59 Neigh | 0.01364 | 0.01364 | 0.01364 | 0.0 | 2.08 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 3.13 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.13 Other | | 0.06581 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14301 Ave neighs/atom = 123.284 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 : 437030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437030 -388.74327 -388.74327 -233.47251 -324.52825 -89.597445 -286.29182 -388.74327 0 437100 -388.74495 -388.74495 -0.57425671 4.5929827 -0.40989223 -5.9058606 -388.74495 0 437200 -388.745 -388.745 0.4157433 0.68229152 -0.077343008 0.6422814 -388.745 0 437300 -388.745 -388.745 0.85308315 0.41851095 1.217523 0.92321551 -388.745 0 437400 -388.745 -388.745 0.0036534089 -0.019923871 -0.015965037 0.046849134 -388.745 0 437500 -388.745 -388.745 -0.030482097 0.017581583 -0.10259047 -0.0064374064 -388.745 0 437600 -388.745 -388.745 -0.00088847996 -0.00062877466 -0.0015186357 -0.00051802951 -388.745 0 437700 -388.745 -388.745 0.00021292509 0.00025304006 0.00021274235 0.00017299286 -388.745 0 437800 -388.745 -388.745 -2.6962211e-06 -2.9648105e-06 -2.3521287e-06 -2.7717241e-06 -388.745 0 437882 -388.745 -388.745 7.1556615e-09 -9.2450123e-09 6.697341e-10 3.0042263e-08 -388.745 0 Loop time of 0.574001 on 1 procs for 852 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 = -388.743266957 -388.745002704 -388.745002704 Force two-norm initial, final = 0.534753 4.23356e-11 Force max component initial, final = 0.387045 3.58254e-11 Final line search alpha, max atom move = 1 3.58254e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 84.19 Neigh | 0.017119 | 0.017119 | 0.017119 | 0.0 | 2.98 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 3.08 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.05506 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 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 : 437882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437882 -388.77777 -388.77777 -227.14733 -238.62174 -93.590028 -349.23023 -388.77777 0 437900 -388.77965 -388.77965 -9.7398473 -1.8275459 -6.4561523 -20.935844 -388.77965 0 438000 -388.78012 -388.78012 1.086131 1.053211 1.1928023 1.0123795 -388.78012 0 438100 -388.78013 -388.78013 -0.075793294 -0.50407955 0.52772791 -0.25102824 -388.78013 0 438200 -388.78013 -388.78013 0.0052826476 0.013946516 0.011893054 -0.0099916276 -388.78013 0 438300 -388.78013 -388.78013 -1.9688665e-05 0.0030618446 -0.0023916498 -0.00072926083 -388.78013 0 438400 -388.78013 -388.78013 4.8361273e-06 4.0207284e-06 -1.994808e-07 1.0687134e-05 -388.78013 0 438500 -388.78013 -388.78013 -8.1834824e-09 -1.5634361e-08 2.1007787e-09 -1.1016865e-08 -388.78013 0 438600 -388.78013 -388.78013 2.8987473e-10 1.0897788e-08 5.4212133e-09 -1.5449377e-08 -388.78013 0 438631 -388.78013 -388.78013 -3.1116719e-09 -1.2375735e-08 7.0985285e-09 -4.0578095e-09 -388.78013 0 Loop time of 0.529437 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 = -388.777767786 -388.780130248 -388.780130248 Force two-norm initial, final = 0.531101 1.78999e-11 Force max component initial, final = 0.416302 1.47485e-11 Final line search alpha, max atom move = 1 1.47485e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44193 | 0.44193 | 0.44193 | 0.0 | 83.47 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.48 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 3.12 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.14 Other | | 0.05165 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 438631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438631 -388.82679 -388.82679 -191.81269 -117.18347 -90.84546 -367.40914 -388.82679 0 438700 -388.82915 -388.82915 -4.7805552 -14.110289 -15.454347 15.222971 -388.82915 0 438800 -388.82927 -388.82927 -1.3332137 -1.4163163 -2.3132199 -0.27010503 -388.82927 0 438900 -388.82927 -388.82927 -0.1543532 -0.34342554 -0.11559683 -0.0040372216 -388.82927 0 439000 -388.82927 -388.82927 -0.026881115 0.0116032 0.082798196 -0.17504474 -388.82927 0 439100 -388.82927 -388.82927 0.018450309 0.017636348 0.017599113 0.020115466 -388.82927 0 439200 -388.82927 -388.82927 -0.0001002717 0.00038998663 -0.00070605986 1.5258124e-05 -388.82927 0 439300 -388.82927 -388.82927 2.2066868e-05 4.8829593e-05 -2.4536696e-07 1.7616377e-05 -388.82927 0 439400 -388.82927 -388.82927 5.399457e-08 -1.8833577e-06 2.4287314e-06 -3.8338995e-07 -388.82927 0 439414 -388.82927 -388.82927 -6.0829381e-09 1.6449939e-08 1.6408269e-08 -5.1107023e-08 -388.82927 0 Loop time of 0.547636 on 1 procs for 783 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 = -388.826793401 -388.829272184 -388.829272184 Force two-norm initial, final = 0.492873 1.07469e-10 Force max component initial, final = 0.437778 6.08979e-11 Final line search alpha, max atom move = 1 6.08979e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44183 | 0.44183 | 0.44183 | 0.0 | 80.68 Neigh | 0.03695 | 0.03695 | 0.03695 | 0.0 | 6.75 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 3.24 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05024 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439414 -388.88593 -388.88593 -199.66086 -98.453329 -89.69352 -410.83574 -388.88593 0 439500 -388.88894 -388.88894 -9.8818913 -18.73706 9.558008 -20.466622 -388.88894 0 439600 -388.88898 -388.88898 0.45700712 1.2197803 -0.21380297 0.36504406 -388.88898 0 439700 -388.88898 -388.88898 -0.16370058 -0.27488749 0.08271203 -0.29892629 -388.88898 0 439800 -388.88898 -388.88898 -0.62141125 -0.7993972 -0.50712242 -0.55771411 -388.88898 0 439900 -388.88898 -388.88898 -0.09502697 -0.1533824 -0.1681039 0.0364054 -388.88898 0 440000 -388.88898 -388.88898 -0.26140344 -0.21077135 -0.34407197 -0.22936701 -388.88898 0 440100 -388.88898 -388.88898 -0.01349727 -0.0113747 -0.0354871 0.0063699906 -388.88898 0 440194 -388.88898 -388.88898 0.0014512959 -0.013291004 -0.0037678567 0.021412748 -388.88898 0 Loop time of 0.552764 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 = -388.885933678 -388.888978508 -388.888978508 Force two-norm initial, final = 0.540551 3.46547e-05 Force max component initial, final = 0.489347 2.5506e-05 Final line search alpha, max atom move = 1 2.5506e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45585 | 0.45585 | 0.45585 | 0.0 | 82.47 Neigh | 0.025535 | 0.025535 | 0.025535 | 0.0 | 4.62 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.12 Other | | 0.0531 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 440194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440194 -388.95582 -388.95582 -303.38325 -267.97577 -125.34308 -516.83089 -388.95582 0 440200 -388.95913 -388.95913 -141.50089 -134.97999 -167.10676 -122.41593 -388.95913 0 440300 -388.96054 -388.96054 -15.45849 -11.366464 -16.640594 -18.368412 -388.96054 0 440400 -388.96055 -388.96055 -1.7167 -0.9425312 -4.3026801 0.095111285 -388.96055 0 440500 -388.96055 -388.96055 -0.050818784 -0.050246794 0.073564158 -0.17577372 -388.96055 0 440600 -388.96055 -388.96055 -0.13255478 -0.077960761 -0.15485849 -0.16484509 -388.96055 0 440700 -388.96055 -388.96055 -0.011539641 -0.013038327 -0.0091202325 -0.012460364 -388.96055 0 440800 -388.96055 -388.96055 -7.0658479e-05 -8.3098204e-05 -6.2901458e-05 -6.5975775e-05 -388.96055 0 440898 -388.96055 -388.96055 -1.2531022e-06 -2.5104838e-05 -1.4537084e-06 2.279924e-05 -388.96055 0 Loop time of 0.543154 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 = -388.95582471 -388.960553261 -388.960553261 Force two-norm initial, final = 0.739831 4.08634e-08 Force max component initial, final = 0.615376 2.9882e-08 Final line search alpha, max atom move = 1 2.9882e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43663 | 0.43663 | 0.43663 | 0.0 | 80.39 Neigh | 0.035968 | 0.035968 | 0.035968 | 0.0 | 6.62 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 3.27 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.13 Other | | 0.05199 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 106 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 : 440898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440898 -389.04074 -389.04074 -281.45851 -215.9629 -102.07888 -526.33377 -389.04074 0 440900 -389.04098 -389.04098 -49.626467 -86.798745 -139.44869 77.368032 -389.04098 0 441000 -389.04609 -389.04609 23.181622 27.835623 -4.4463744 46.155618 -389.04609 0 441100 -389.04613 -389.04613 -0.64894257 -0.27743815 -1.3353734 -0.33401617 -389.04613 0 441200 -389.04613 -389.04613 0.70367489 0.31516016 1.1903939 0.6054706 -389.04613 0 441300 -389.04613 -389.04613 -1.0966536 -0.54927701 -1.2971928 -1.443491 -389.04613 0 441400 -389.04613 -389.04613 0.00052051932 0.0019508321 -0.0048448194 0.0044555453 -389.04613 0 441500 -389.04613 -389.04613 -0.0038419565 -0.0050316771 -0.0008525278 -0.0056416647 -389.04613 0 441600 -389.04613 -389.04613 1.4734559e-05 2.6976406e-05 2.9870186e-05 -1.2642916e-05 -389.04613 0 441682 -389.04613 -389.04613 4.0439329e-08 1.8403073e-07 8.5104005e-08 -1.4781675e-07 -389.04613 0 Loop time of 0.549099 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040740573 -389.046128576 -389.046128576 Force two-norm initial, final = 0.723923 3.35343e-10 Force max component initial, final = 0.626369 2.1891e-10 Final line search alpha, max atom move = 1 2.1891e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 80.72 Neigh | 0.036486 | 0.036486 | 0.036486 | 0.0 | 6.64 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 3.27 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.0506 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 441682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441682 -389.13732 -389.13732 -329.27077 -151.4006 -61.25496 -775.15676 -389.13732 0 441700 -389.14358 -389.14358 7.9605788 -32.865645 10.575086 46.172296 -389.14358 0 441800 -389.14491 -389.14491 -18.415183 -5.3323732 -19.246172 -30.667003 -389.14491 0 441900 -389.14496 -389.14496 -0.045793988 -0.14379581 -0.038323803 0.044737647 -389.14496 0 442000 -389.14497 -389.14497 0.16198691 0.020477872 0.31424158 0.15124129 -389.14497 0 442100 -389.14497 -389.14497 -0.00070691484 0.0073024976 0.0035877216 -0.013010964 -389.14497 0 442200 -389.14497 -389.14497 0.00013319494 0.00014432096 0.00014088666 0.00011437719 -389.14497 0 442249 -389.14497 -389.14497 -3.2259344e-06 4.8106672e-05 -8.3166611e-05 2.5382136e-05 -389.14497 0 Loop time of 0.401674 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 = -389.137316803 -389.144967007 -389.144967007 Force two-norm initial, final = 0.974711 1.26454e-07 Force max component initial, final = 0.921963 9.88395e-08 Final line search alpha, max atom move = 1 9.88395e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33356 | 0.33356 | 0.33356 | 0.0 | 83.04 Neigh | 0.015882 | 0.015882 | 0.015882 | 0.0 | 3.95 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 3.12 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.13 Other | | 0.03904 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 442249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442249 -389.24115 -389.24115 -259.75851 -64.364196 -29.540491 -685.37085 -389.24115 0 442300 -389.24706 -389.24706 -37.43551 -28.977049 -59.064003 -24.265478 -389.24706 0 442400 -389.24739 -389.24739 -1.8380895 -2.3381889 -1.9878089 -1.1882707 -389.24739 0 442500 -389.24739 -389.24739 0.82797166 1.762383 -0.39869276 1.1202247 -389.24739 0 442600 -389.24739 -389.24739 0.1538011 0.15124223 0.15856795 0.15159312 -389.24739 0 442700 -389.24739 -389.24739 -0.25448807 -0.32666385 -0.15874421 -0.27805614 -389.24739 0 442800 -389.24739 -389.24739 -0.046358762 -0.048779505 0.044001202 -0.13429798 -389.24739 0 442900 -389.24739 -389.24739 -0.020679977 -0.029853044 -0.010778541 -0.021408345 -389.24739 0 443000 -389.24739 -389.24739 0.034353511 0.031636777 0.03686496 0.034558798 -389.24739 0 443006 -389.24739 -389.24739 0.023931491 -0.0039627679 0.030166804 0.045590436 -389.24739 0 Loop time of 0.512772 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241150197 -389.247388066 -389.247388066 Force two-norm initial, final = 0.856147 7.13514e-05 Force max component initial, final = 0.814683 5.42065e-05 Final line search alpha, max atom move = 1 5.42065e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42026 | 0.42026 | 0.42026 | 0.0 | 81.96 Neigh | 0.026451 | 0.026451 | 0.026451 | 0.0 | 5.16 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.13 Other | | 0.04878 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 81 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 : 443006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443006 -389.33711 -389.33711 -232.51001 -85.645542 -45.077167 -566.80731 -389.33711 0 443100 -389.34182 -389.34182 -15.109742 -17.433504 -7.5470673 -20.348655 -389.34182 0 443200 -389.34184 -389.34184 -0.54669007 -0.82394793 -0.30576737 -0.51035491 -389.34184 0 443300 -389.34184 -389.34184 -0.16061215 0.1001319 -0.072447958 -0.50952038 -389.34184 0 443400 -389.34184 -389.34184 -0.036208823 -0.21479337 0.050774933 0.055391964 -389.34184 0 443500 -389.34184 -389.34184 0.018355417 0.019489206 0.0065484642 0.02902858 -389.34184 0 443546 -389.34184 -389.34184 0.00014484582 -2.0178602e-05 0.0007892103 -0.00033449424 -389.34184 0 Loop time of 0.402942 on 1 procs for 540 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 = -389.337110216 -389.341840064 -389.341840064 Force two-norm initial, final = 0.722791 1.04809e-06 Force max component initial, final = 0.673464 9.3736e-07 Final line search alpha, max atom move = 1 9.3736e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31939 | 0.31939 | 0.31939 | 0.0 | 79.26 Neigh | 0.031658 | 0.031658 | 0.031658 | 0.0 | 7.86 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 3.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.12 Other | | 0.03782 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443546 -389.41272 -389.41272 -212.2275 -129.94012 -88.492974 -418.24941 -389.41272 0 443600 -389.41583 -389.41583 17.735921 21.9985 23.315871 7.8933924 -389.41583 0 443700 -389.41595 -389.41595 1.319985 1.2590006 1.4412219 1.2597326 -389.41595 0 443800 -389.41595 -389.41595 -1.5029934 -2.5834628 -0.065065 -1.8604525 -389.41595 0 443900 -389.41595 -389.41595 -1.8165983 1.4681696 -3.3204638 -3.5975008 -389.41595 0 444000 -389.41595 -389.41595 -0.18264883 -0.42505586 -0.2448005 0.12190986 -389.41595 0 444100 -389.41595 -389.41595 -0.062354971 -0.080287102 0.0084571388 -0.11523495 -389.41595 0 444200 -389.41595 -389.41595 -0.067472746 -0.15407093 -0.16127987 0.11293256 -389.41595 0 444271 -389.41595 -389.41595 0.0033637175 -0.030781088 -0.012722689 0.053594929 -389.41595 0 Loop time of 0.494029 on 1 procs for 725 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412724233 -389.415949378 -389.415949378 Force two-norm initial, final = 0.566937 7.90867e-05 Force max component initial, final = 0.496796 6.36646e-05 Final line search alpha, max atom move = 1 6.36646e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40305 | 0.40305 | 0.40305 | 0.0 | 81.58 Neigh | 0.028049 | 0.028049 | 0.028049 | 0.0 | 5.68 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 3.19 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.14 Other | | 0.04639 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 444271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444271 -389.46074 -389.46074 -86.851485 -27.042588 -44.299797 -189.21207 -389.46074 0 444300 -389.46187 -389.46187 1.7180777 -2.4259673 4.2629383 3.3172622 -389.46187 0 444400 -389.46192 -389.46192 1.4962474 0.43488158 3.2646511 0.78920943 -389.46192 0 444500 -389.46192 -389.46192 1.9940698 -0.15911137 2.3990743 3.7422466 -389.46192 0 444600 -389.46192 -389.46192 -0.13996314 -1.0696325 -1.5101183 2.1598614 -389.46192 0 444700 -389.46192 -389.46192 -0.0037908373 -0.059418168 -0.024287838 0.072333494 -389.46192 0 444800 -389.46192 -389.46192 0.0064953989 0.0038302839 0.0069104782 0.0087454345 -389.46192 0 444827 -389.46192 -389.46192 -2.6340894e-05 5.8531565e-05 -5.5466977e-05 -8.2087269e-05 -389.46192 0 Loop time of 0.379859 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460744295 -389.461923984 -389.461923984 Force two-norm initial, final = 0.264245 5.7053e-07 Force max component initial, final = 0.22468 1.11614e-07 Final line search alpha, max atom move = 1 1.11614e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31413 | 0.31413 | 0.31413 | 0.0 | 82.70 Neigh | 0.016925 | 0.016925 | 0.016925 | 0.0 | 4.46 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 3.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.03622 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 444827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444827 -389.4747 -389.4747 19.305592 67.572915 11.983574 -21.639713 -389.4747 0 444900 -389.47473 -389.47473 0.1114725 0.1878918 0.0094627438 0.13706295 -389.47473 0 444972 -389.47473 -389.47473 0.016782325 0.015940763 0.019283513 0.015122699 -389.47473 0 Loop time of 0.092803 on 1 procs for 145 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 = -389.474698832 -389.474726292 -389.474726292 Force two-norm initial, final = 0.0873489 4.37691e-05 Force max component initial, final = 0.0802286 2.28958e-05 Final line search alpha, max atom move = 1 2.28958e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077778 | 0.077778 | 0.077778 | 0.0 | 83.81 Neigh | 0.0034397 | 0.0034397 | 0.0034397 | 0.0 | 3.71 Comm | 0.0028908 | 0.0028908 | 0.0028908 | 0.0 | 3.12 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.12 Other | | 0.008567 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 444972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444972 -389.45362 -389.45362 -14.473636 38.793239 -88.166105 5.9519563 -389.45362 0 445000 -389.45405 -389.45405 0.11336001 -0.28323841 0.10352767 0.51979075 -389.45405 0 445100 -389.45405 -389.45405 0.0089491265 0.0086640004 0.009246998 0.008936381 -389.45405 0 445129 -389.45405 -389.45405 -0.0033292995 0.017212187 0.0057756156 -0.032975701 -389.45405 0 Loop time of 0.116111 on 1 procs for 157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453617451 -389.454049397 -389.454049397 Force two-norm initial, final = 0.145024 4.4735e-05 Force max component initial, final = 0.10468 3.91517e-05 Final line search alpha, max atom move = 1 3.91517e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098386 | 0.098386 | 0.098386 | 0.0 | 84.73 Neigh | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 1.32 Comm | 0.0041068 | 0.0041068 | 0.0041068 | 0.0 | 3.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.15 Other | | 0.01187 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 445129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445129 -389.40297 -389.40297 97.688179 82.034184 -39.9022 250.93255 -389.40297 0 445200 -389.40468 -389.40468 -1.5133326 -3.7126504 4.8026165 -5.6299639 -389.40468 0 445300 -389.40469 -389.40469 0.10596717 1.4445552 -0.17349969 -0.95315401 -389.40469 0 445400 -389.40469 -389.40469 -0.0084383155 0.089688756 0.030577904 -0.14558161 -389.40469 0 445466 -389.40469 -389.40469 -0.060974608 -0.0217947 -0.094267379 -0.066861747 -389.40469 0 Loop time of 0.252102 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402968959 -389.404689055 -389.404689055 Force two-norm initial, final = 0.357385 0.000140064 Force max component initial, final = 0.29793 0.000111945 Final line search alpha, max atom move = 1 0.000111945 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19899 | 0.19899 | 0.19899 | 0.0 | 78.93 Neigh | 0.020614 | 0.020614 | 0.020614 | 0.0 | 8.18 Comm | 0.0085289 | 0.0085289 | 0.0085289 | 0.0 | 3.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.14 Other | | 0.02356 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 445466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445466 -389.33058 -389.33058 155.45032 47.712897 18.435702 400.20235 -389.33058 0 445500 -389.33332 -389.33332 9.254968 8.7758266 8.3522684 10.636809 -389.33332 0 445600 -389.33346 -389.33346 0.089007133 0.76096207 -0.53842847 0.044487794 -389.33346 0 445700 -389.33346 -389.33346 0.36605538 0.50859631 0.66788944 -0.078319611 -389.33346 0 445800 -389.33346 -389.33346 0.58420062 0.31624117 0.55616467 0.88019601 -389.33346 0 445900 -389.33346 -389.33346 0.013285888 -0.013847352 0.046467546 0.0072374683 -389.33346 0 446000 -389.33346 -389.33346 -0.00028799914 -0.00013258456 -0.00038732553 -0.00034408732 -389.33346 0 446067 -389.33346 -389.33346 0.00099133493 0.00099915566 0.00094568246 0.0010291667 -389.33346 0 Loop time of 0.422399 on 1 procs for 601 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 = -389.330576064 -389.333458318 -389.333458318 Force two-norm initial, final = 0.522127 2.0606e-06 Force max component initial, final = 0.475224 1.22196e-06 Final line search alpha, max atom move = 1 1.22196e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33996 | 0.33996 | 0.33996 | 0.0 | 80.48 Neigh | 0.028032 | 0.028032 | 0.028032 | 0.0 | 6.64 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 3.34 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.03969 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 446067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446067 -389.24489 -389.24489 203.09521 35.099526 64.455396 509.73072 -389.24489 0 446100 -389.2486 -389.2486 -87.932786 -140.75377 -55.69772 -67.346867 -389.2486 0 446200 -389.24877 -389.24877 -1.3302692 -1.1148226 -1.5864504 -1.2895347 -389.24877 0 446300 -389.24878 -389.24878 -0.13266569 0.2148844 0.98259117 -1.5954726 -389.24878 0 446400 -389.24878 -389.24878 0.13564661 0.45986599 0.27273462 -0.32566079 -389.24878 0 446500 -389.24878 -389.24878 0.075871598 0.071687969 0.076267497 0.079659329 -389.24878 0 446600 -389.24878 -389.24878 0.04914268 -0.016857333 0.11124133 0.053044041 -389.24878 0 446700 -389.24878 -389.24878 0.062717825 0.09856792 -0.004697515 0.094283071 -389.24878 0 446800 -389.24878 -389.24878 -0.003772627 0.0014252485 -0.0050544798 -0.0076886496 -389.24878 0 446900 -389.24878 -389.24878 0.0048932989 0.0082525132 0.0071190686 -0.00069168501 -389.24878 0 447000 -389.24878 -389.24878 0.00061414872 0.00097422983 0.00050681297 0.00036140335 -389.24878 0 447100 -389.24878 -389.24878 7.0258674e-05 7.1487779e-05 9.048721e-05 4.8801033e-05 -389.24878 0 447200 -389.24878 -389.24878 -1.8789976e-07 -8.6335551e-07 6.4028957e-07 -3.4063334e-07 -389.24878 0 447300 -389.24878 -389.24878 -2.6828167e-08 -3.244661e-08 -2.0977104e-08 -2.7060785e-08 -389.24878 0 447375 -389.24878 -389.24878 -1.1955416e-08 -3.5129962e-08 -1.972725e-08 1.8990963e-08 -389.24878 0 Loop time of 0.892484 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244894595 -389.248780404 -389.248780404 Force two-norm initial, final = 0.654932 5.5728e-11 Force max component initial, final = 0.605419 4.17422e-11 Final line search alpha, max atom move = 1 4.17422e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75554 | 0.75554 | 0.75554 | 0.0 | 84.66 Neigh | 0.019252 | 0.019252 | 0.019252 | 0.0 | 2.16 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 3.13 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.03 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.13 Other | | 0.08836 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 447375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447375 -389.19335 -389.19335 145.43805 9.1574367 79.078354 348.07837 -389.19335 0 447400 -389.19472 -389.19472 -15.739569 -15.025903 -16.087062 -16.105742 -389.19472 0 447500 -389.19485 -389.19485 -2.5807887 5.9406305 -9.4077683 -4.2752283 -389.19485 0 447600 -389.19486 -389.19486 -0.0393166 -0.0017681874 -0.16611397 0.049932357 -389.19486 0 447700 -389.19486 -389.19486 -0.029126873 0.032553881 -0.10241477 -0.017519725 -389.19486 0 447800 -389.19486 -389.19486 -0.0040574938 -0.00438178 -0.0026640033 -0.0051266981 -389.19486 0 447900 -389.19486 -389.19486 -0.00027245434 -0.0024929553 7.1915462e-05 0.0016036768 -389.19486 0 448000 -389.19486 -389.19486 -1.1430872e-05 2.7258013e-05 -3.4426929e-05 -2.7123699e-05 -389.19486 0 448100 -389.19486 -389.19486 1.7475754e-06 -5.5274221e-06 -8.0577578e-06 1.8827906e-05 -389.19486 0 448190 -389.19486 -389.19486 5.4528725e-09 5.4968244e-09 2.7491333e-09 8.1126597e-09 -389.19486 0 Loop time of 0.572376 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193347757 -389.194858887 -389.194858887 Force two-norm initial, final = 0.446263 4.4569e-11 Force max component initial, final = 0.413544 1.07141e-11 Final line search alpha, max atom move = 1 1.07141e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48021 | 0.48021 | 0.48021 | 0.0 | 83.90 Neigh | 0.017233 | 0.017233 | 0.017233 | 0.0 | 3.01 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.11 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05627 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 448190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448190 -389.09535 -389.09535 270.08336 74.833053 116.98975 618.42728 -389.09535 0 448200 -389.09951 -389.09951 -20.099451 -21.823454 -9.1345502 -29.340348 -389.09951 0 448300 -389.10037 -389.10037 -28.137019 -27.700362 -21.192103 -35.518592 -389.10037 0 448400 -389.1004 -389.1004 0.93875596 0.42214549 0.85070209 1.5434203 -389.1004 0 448500 -389.1004 -389.1004 -0.4038668 0.53739059 -2.2554551 0.50646407 -389.1004 0 448600 -389.1004 -389.1004 0.0014222461 -0.069712159 0.017408296 0.056570601 -389.1004 0 448700 -389.1004 -389.1004 -0.0006290609 -0.0011491959 -0.00078700248 4.9015648e-05 -389.1004 0 448766 -389.1004 -389.1004 -0.0010032511 0.0024780273 0.00054429085 -0.0060320713 -389.1004 0 Loop time of 0.410592 on 1 procs for 576 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 = -389.095347708 -389.100398939 -389.100398939 Force two-norm initial, final = 0.796255 7.81278e-06 Force max component initial, final = 0.734892 7.16726e-06 Final line search alpha, max atom move = 1 7.16726e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32722 | 0.32722 | 0.32722 | 0.0 | 79.70 Neigh | 0.031334 | 0.031334 | 0.031334 | 0.0 | 7.63 Comm | 0.013745 | 0.013745 | 0.013745 | 0.0 | 3.35 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.13 Other | | 0.03766 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448766 -389.00758 -389.00758 330.63739 184.33275 152.60383 654.97558 -389.00758 0 448800 -389.01283 -389.01283 -131.13151 -50.648041 -193.10493 -149.64158 -389.01283 0 448900 -389.01317 -389.01317 -4.3823864 5.5378159 -11.821281 -6.8636945 -389.01317 0 449000 -389.01317 -389.01317 -0.72620212 -1.0715612 0.069296378 -1.1763415 -389.01317 0 449100 -389.01317 -389.01317 -1.2520694 -2.1563085 -1.4610204 -0.13887923 -389.01317 0 449200 -389.01317 -389.01317 0.20902721 0.21980655 0.33775255 0.069522541 -389.01317 0 449300 -389.01317 -389.01317 0.054403461 0.10636132 0.092565624 -0.035716565 -389.01317 0 449400 -389.01317 -389.01317 0.090025498 0.058019601 0.065129909 0.14692698 -389.01317 0 449500 -389.01317 -389.01317 0.016399266 -0.12318877 -0.11348215 0.28586872 -389.01317 0 449600 -389.01317 -389.01317 0.00081322258 0.0016102715 3.6138739e-05 0.00079325756 -389.01317 0 449700 -389.01317 -389.01317 5.1239903e-05 5.4022144e-05 5.2879448e-05 4.6818117e-05 -389.01317 0 449800 -389.01317 -389.01317 1.9806597e-08 -2.1662579e-08 8.853994e-08 -7.4575712e-09 -389.01317 0 449900 -389.01317 -389.01317 -4.5923181e-08 -4.6527351e-08 -4.4783311e-08 -4.6458881e-08 -389.01317 0 449937 -389.01317 -389.01317 5.7983303e-09 5.6480661e-09 5.9438983e-09 5.8030264e-09 -389.01317 0 Loop time of 0.823847 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007576682 -389.013172436 -389.013172436 Force two-norm initial, final = 0.867031 1.52689e-11 Force max component initial, final = 0.778636 7.0706e-12 Final line search alpha, max atom move = 1 7.0706e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68852 | 0.68852 | 0.68852 | 0.0 | 83.57 Neigh | 0.02802 | 0.02802 | 0.02802 | 0.0 | 3.40 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 3.12 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.13 Other | | 0.08033 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 449937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449937 -388.9364 -388.9364 345.71625 255.03488 152.87556 629.23832 -388.9364 0 450000 -388.94144 -388.94144 -5.9017487 -13.646181 -1.3479256 -2.7111392 -388.94144 0 450100 -388.94168 -388.94168 1.3315283 6.5368919 -2.5939129 0.051605856 -388.94168 0 450200 -388.94169 -388.94169 0.55785844 0.97023229 -0.3951466 1.0984896 -388.94169 0 450300 -388.94169 -388.94169 0.021867611 0.021024638 -0.16225349 0.20683169 -388.94169 0 450400 -388.94169 -388.94169 0.00037574917 0.00031648129 0.00056480248 0.00024596373 -388.94169 0 450414 -388.94169 -388.94169 -0.00036900436 0.0013269047 -0.0033963398 0.000962422 -388.94169 0 Loop time of 0.344218 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936398016 -388.941691452 -388.941691452 Force two-norm initial, final = 0.858441 4.56799e-06 Force max component initial, final = 0.748449 4.04286e-06 Final line search alpha, max atom move = 1 4.04286e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27383 | 0.27383 | 0.27383 | 0.0 | 79.55 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 7.81 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.12 Other | | 0.03163 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 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 : 450414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450414 -388.88143 -388.88143 193.29264 29.347094 78.351839 472.17898 -388.88143 0 450500 -388.88456 -388.88456 18.773324 27.212033 8.809842 20.298097 -388.88456 0 450600 -388.88466 -388.88466 -0.83708569 -0.58834509 -1.1995587 -0.72335332 -388.88466 0 450700 -388.88466 -388.88466 -1.0779655 -0.1672961 -1.6664483 -1.4001521 -388.88466 0 450800 -388.88466 -388.88466 -0.18789136 -0.18870522 -0.18348176 -0.19148712 -388.88466 0 450900 -388.88466 -388.88466 -0.075466391 -0.099728008 -0.075459569 -0.051211595 -388.88466 0 451000 -388.88466 -388.88466 -0.095666621 -0.11254875 -0.093245743 -0.081205366 -388.88466 0 451100 -388.88466 -388.88466 -0.056532218 -0.017742626 -0.10778414 -0.044069891 -388.88466 0 451200 -388.88466 -388.88466 -0.00033015815 -0.00024958709 -0.0010730041 0.00033211675 -388.88466 0 451300 -388.88466 -388.88466 -1.7128566e-05 -1.7053835e-05 -3.1465076e-05 -2.8667876e-06 -388.88466 0 451319 -388.88466 -388.88466 -5.9994561e-05 -6.249746e-05 -6.3766724e-05 -5.3719501e-05 -388.88466 0 Loop time of 0.672339 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881426134 -388.884658899 -388.884658899 Force two-norm initial, final = 0.593069 1.33764e-07 Force max component initial, final = 0.561981 7.59381e-08 Final line search alpha, max atom move = 1 7.59381e-08 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5453 | 0.5453 | 0.5453 | 0.0 | 81.11 Neigh | 0.039925 | 0.039925 | 0.039925 | 0.0 | 5.94 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 3.23 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06442 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451319 -388.83863 -388.83863 182.88993 77.805421 62.973123 407.89125 -388.83863 0 451400 -388.84121 -388.84121 -13.781817 -14.645522 -13.629851 -13.070079 -388.84121 0 451500 -388.8413 -388.8413 -0.039318082 0.66825258 -0.019015733 -0.76719109 -388.8413 0 451600 -388.8413 -388.8413 0.14464224 0.22863834 0.088173106 0.11711526 -388.8413 0 451700 -388.8413 -388.8413 -0.0050827545 -0.16266383 0.098593969 0.048821596 -388.8413 0 451800 -388.8413 -388.8413 0.038351451 0.049256176 0.028873404 0.036924774 -388.8413 0 451900 -388.8413 -388.8413 -0.00097051044 -0.006359544 0.00092660194 0.0025214107 -388.8413 0 452000 -388.8413 -388.8413 -0.0053985388 -0.0056013026 -0.0006548699 -0.0099394438 -388.8413 0 452100 -388.8413 -388.8413 -7.0855353e-05 -9.5893204e-05 -4.5467722e-05 -7.1205133e-05 -388.8413 0 452159 -388.8413 -388.8413 -2.0822668e-07 -2.1290935e-07 -2.2250122e-07 -1.8926948e-07 -388.8413 0 Loop time of 0.588401 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838626632 -388.841302327 -388.841302327 Force two-norm initial, final = 0.516355 6.39461e-10 Force max component initial, final = 0.485689 2.65104e-10 Final line search alpha, max atom move = 1 2.65104e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49341 | 0.49341 | 0.49341 | 0.0 | 83.86 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.04 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 3.12 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.13 Other | | 0.05784 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 452159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452159 -388.81233 -388.81233 142.95964 207.98859 27.457262 193.43305 -388.81233 0 452200 -388.81325 -388.81325 -3.4442211 -3.8467751 -4.2739372 -2.2119509 -388.81325 0 452300 -388.8133 -388.8133 0.71339635 0.48444238 -1.7731203 3.428867 -388.8133 0 452400 -388.8133 -388.8133 0.36865149 0.148822 0.70865275 0.24847972 -388.8133 0 452500 -388.8133 -388.8133 0.12246945 -0.36189258 0.44406615 0.28523479 -388.8133 0 452600 -388.8133 -388.8133 -0.0040956562 -0.0065857479 -0.004186753 -0.0015144678 -388.8133 0 452700 -388.8133 -388.8133 -0.005520571 -0.0063090927 -0.0060103105 -0.0042423097 -388.8133 0 452800 -388.8133 -388.8133 2.4123222e-06 1.0848052e-06 3.8178212e-06 2.3343401e-06 -388.8133 0 452900 -388.8133 -388.8133 -3.557387e-07 -7.9662419e-07 -8.3426044e-08 -1.8716588e-07 -388.8133 0 453000 -388.8133 -388.8133 9.0195065e-09 2.0815272e-08 -1.2413998e-08 1.8657245e-08 -388.8133 0 453079 -388.8133 -388.8133 -1.1965021e-08 -1.5179829e-08 -1.070203e-08 -1.0013202e-08 -388.8133 0 Loop time of 0.636614 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 = -388.812326434 -388.813298806 -388.813298806 Force two-norm initial, final = 0.352392 3.07333e-11 Force max component initial, final = 0.247774 1.80844e-11 Final line search alpha, max atom move = 1 1.80844e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53692 | 0.53692 | 0.53692 | 0.0 | 84.34 Neigh | 0.015083 | 0.015083 | 0.015083 | 0.0 | 2.37 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 3.13 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.13 Other | | 0.06371 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 453079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453079 -388.80156 -388.80156 99.112445 195.9226 12.714695 88.700044 -388.80156 0 453100 -388.80183 -388.80183 -2.92252 -6.8312959 -1.0871403 -0.84912394 -388.80183 0 453200 -388.80186 -388.80186 1.8899997 0.50136885 4.7272223 0.44140792 -388.80186 0 453300 -388.80186 -388.80186 0.28273693 -0.097024123 -0.48425366 1.4294886 -388.80186 0 453400 -388.80186 -388.80186 0.086002652 0.0069620842 0.29533507 -0.044289199 -388.80186 0 453500 -388.80186 -388.80186 -0.0035187828 -0.0018392254 -0.014178565 0.0054614419 -388.80186 0 453600 -388.80186 -388.80186 0.0040915385 0.0037103897 0.0044882767 0.0040759491 -388.80186 0 453648 -388.80186 -388.80186 0.00019103715 -0.00010869769 0.00027381931 0.00040798983 -388.80186 0 Loop time of 0.379017 on 1 procs for 569 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 = -388.801560465 -388.80186171 -388.80186171 Force two-norm initial, final = 0.26184 6.21487e-07 Force max component initial, final = 0.233468 4.8623e-07 Final line search alpha, max atom move = 1 4.8623e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31824 | 0.31824 | 0.31824 | 0.0 | 83.96 Neigh | 0.011465 | 0.011465 | 0.011465 | 0.0 | 3.02 Comm | 0.011838 | 0.011838 | 0.011838 | 0.0 | 3.12 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.13 Other | | 0.03686 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 453648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453648 -388.80131 -388.80131 -31.989323 0.24757949 -20.618645 -75.596903 -388.80131 0 453700 -388.80135 -388.80135 5.3960822 7.0985584 7.54572 1.5439683 -388.80135 0 453800 -388.80135 -388.80135 0.92328332 1.2888347 1.3574289 0.12358642 -388.80135 0 453900 -388.80135 -388.80135 0.30057697 0.25616321 0.37595142 0.26961629 -388.80135 0 454000 -388.80135 -388.80135 0.095092878 -0.28020862 0.86721852 -0.30173126 -388.80135 0 454100 -388.80135 -388.80135 0.00031891749 -0.00010530028 0.0013870967 -0.0003250439 -388.80135 0 454200 -388.80135 -388.80135 0.00013270762 0.00015427678 5.8997801e-05 0.00018484828 -388.80135 0 454300 -388.80135 -388.80135 2.0542131e-07 -1.3801443e-07 -2.1170799e-07 9.6598635e-07 -388.80135 0 454392 -388.80135 -388.80135 7.1519992e-07 9.3476857e-07 6.3758737e-07 5.7324381e-07 -388.80135 0 Loop time of 0.511194 on 1 procs for 744 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801311325 -388.801350205 -388.801350205 Force two-norm initial, final = 0.0938265 1.52957e-09 Force max component initial, final = 0.0900998 1.114e-09 Final line search alpha, max atom move = 1 1.114e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43423 | 0.43423 | 0.43423 | 0.0 | 84.94 Neigh | 0.0092778 | 0.0092778 | 0.0092778 | 0.0 | 1.81 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.13 Other | | 0.05115 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 454392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454392 -388.81173 -388.81173 -156.77066 -194.46704 -54.326224 -221.51873 -388.81173 0 454400 -388.8121 -388.8121 17.000329 3.3969787 29.56661 18.037399 -388.8121 0 454500 -388.81242 -388.81242 8.9702095 8.6504157 9.7387158 8.521497 -388.81242 0 454600 -388.81242 -388.81242 0.38190242 0.28495623 0.53910321 0.32164781 -388.81242 0 454700 -388.81242 -388.81242 0.10544897 0.083002367 0.12083445 0.11251009 -388.81242 0 454800 -388.81242 -388.81242 -0.1499969 -0.14157473 -0.1992607 -0.10915527 -388.81242 0 454900 -388.81242 -388.81242 0.0086336291 0.007920077 0.010328047 0.0076527629 -388.81242 0 455000 -388.81242 -388.81242 -5.8562526e-05 -6.005695e-05 -6.0147215e-05 -5.5483412e-05 -388.81242 0 455100 -388.81242 -388.81242 -1.6361181e-07 5.0387191e-06 -1.4448891e-07 -5.3850656e-06 -388.81242 0 455200 -388.81242 -388.81242 9.0218171e-08 1.2412888e-07 1.2075727e-07 2.5768373e-08 -388.81242 0 455208 -388.81242 -388.81242 -1.4567225e-08 -2.6565472e-08 -1.7244455e-08 1.0825148e-10 -388.81242 0 Loop time of 0.535069 on 1 procs for 816 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.811725524 -388.812418921 -388.812418921 Force two-norm initial, final = 0.362565 5.05022e-11 Force max component initial, final = 0.263999 3.16566e-11 Final line search alpha, max atom move = 1 3.16566e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45584 | 0.45584 | 0.45584 | 0.0 | 85.19 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 2.00 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.11 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.13 Other | | 0.051 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 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 : 455208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455208 -388.83952 -388.83952 -191.63787 -210.63999 -65.943524 -298.33011 -388.83952 0 455300 -388.84085 -388.84085 1.9279407 3.2104332 1.0947012 1.4786878 -388.84085 0 455400 -388.84088 -388.84088 -0.43634525 -0.20991935 -0.3443017 -0.75481472 -388.84088 0 455500 -388.84088 -388.84088 -0.17244079 -0.1732325 -0.25832165 -0.08576821 -388.84088 0 455600 -388.84088 -388.84088 -0.01268023 0.12922153 -0.11850304 -0.048759183 -388.84088 0 455700 -388.84088 -388.84088 4.3549375e-05 -0.024705211 0.024916972 -8.1112774e-05 -388.84088 0 455787 -388.84088 -388.84088 0.000402791 -0.0016355398 0.0009088339 0.0019350789 -388.84088 0 Loop time of 0.403322 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 = -388.839521589 -388.840876563 -388.840876563 Force two-norm initial, final = 0.453374 8.16958e-06 Force max component initial, final = 0.355437 2.30536e-06 Final line search alpha, max atom move = 1 2.30536e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33287 | 0.33287 | 0.33287 | 0.0 | 82.53 Neigh | 0.018667 | 0.018667 | 0.018667 | 0.0 | 4.63 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 3.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.13 Other | | 0.03837 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 455787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455787 -388.88194 -388.88194 -150.6622 -81.47923 -65.763032 -304.74435 -388.88194 0 455800 -388.88314 -388.88314 -10.140615 -11.26622 -11.373686 -7.7819391 -388.88314 0 455900 -388.8834 -388.8834 1.5966956 6.2801062 -7.1843784 5.694359 -388.8834 0 456000 -388.88341 -388.88341 0.22049412 -0.64088149 -0.540657 1.8430208 -388.88341 0 456100 -388.88341 -388.88341 0.16302995 0.18787296 0.2195134 0.081703508 -388.88341 0 456200 -388.88341 -388.88341 0.046641997 -0.16353054 0.052228662 0.25122787 -388.88341 0 456300 -388.88341 -388.88341 -1.1035936e-05 0.0030372029 -0.00099752062 -0.0020727901 -388.88341 0 456400 -388.88341 -388.88341 4.2946104e-05 3.9155389e-05 5.645069e-05 3.3232232e-05 -388.88341 0 456500 -388.88341 -388.88341 2.6631841e-09 -1.0363165e-09 -1.0607737e-08 1.9633606e-08 -388.88341 0 456528 -388.88341 -388.88341 -4.6415451e-08 -5.5485621e-08 -5.05288e-08 -3.3231933e-08 -388.88341 0 Loop time of 0.546141 on 1 procs for 741 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881937367 -388.883406501 -388.883406501 Force two-norm initial, final = 0.400829 1.65333e-10 Force max component initial, final = 0.362959 6.60701e-11 Final line search alpha, max atom move = 1 6.60701e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45017 | 0.45017 | 0.45017 | 0.0 | 82.43 Neigh | 0.024233 | 0.024233 | 0.024233 | 0.0 | 4.44 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 3.17 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.13 Other | | 0.05349 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 456528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456528 -388.93381 -388.93381 -152.43962 -36.860395 -78.188886 -342.26956 -388.93381 0 456600 -388.93571 -388.93571 -3.9340892 -3.2254257 -4.7867054 -3.7901364 -388.93571 0 456700 -388.93573 -388.93573 -1.6147752 -0.72970957 -1.4051801 -2.7094358 -388.93573 0 456800 -388.93573 -388.93573 -0.94229404 -0.52248006 -1.5174089 -0.78699317 -388.93573 0 456900 -388.93573 -388.93573 0.23979928 0.22893417 0.27386536 0.21659831 -388.93573 0 457000 -388.93573 -388.93573 0.027783515 0.024114179 0.032682352 0.026554013 -388.93573 0 457100 -388.93573 -388.93573 0.073279031 0.031937419 0.13003239 0.05786728 -388.93573 0 457200 -388.93573 -388.93573 0.051251578 -0.025179865 0.1041181 0.0748165 -388.93573 0 457300 -388.93573 -388.93573 -0.010688535 -0.011078169 -0.011444925 -0.0095425098 -388.93573 0 457400 -388.93573 -388.93573 6.1618304e-05 0.00032297867 0.00010519504 -0.0002433188 -388.93573 0 457500 -388.93573 -388.93573 9.6049456e-06 7.141291e-06 9.6652336e-06 1.2008312e-05 -388.93573 0 457600 -388.93573 -388.93573 6.5435739e-07 7.6300176e-07 7.8386495e-07 4.1620546e-07 -388.93573 0 457700 -388.93573 -388.93573 1.6184615e-09 5.2570441e-09 -5.5117157e-09 5.1100561e-09 -388.93573 0 457792 -388.93573 -388.93573 8.9595341e-09 1.7104604e-09 8.3169212e-09 1.6851221e-08 -388.93573 0 Loop time of 0.837245 on 1 procs for 1264 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 = -388.933809146 -388.935730479 -388.935730479 Force two-norm initial, final = 0.442368 2.34005e-11 Force max component initial, final = 0.407549 2.00665e-11 Final line search alpha, max atom move = 1 2.00665e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71643 | 0.71643 | 0.71643 | 0.0 | 85.57 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 1.49 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 3.09 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.03 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.13 Other | | 0.08108 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 38 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 : 457792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457792 -388.995 -388.995 -274.51563 -234.22818 -133.61542 -455.70329 -388.995 0 457800 -388.99747 -388.99747 35.959567 38.4528 41.806198 27.619704 -388.99747 0 457900 -388.99841 -388.99841 -1.7222311 -0.72433704 -1.3893668 -3.0529895 -388.99841 0 458000 -388.99842 -388.99842 1.7462862 4.075098 1.4429904 -0.27922974 -388.99842 0 458100 -388.99842 -388.99842 0.92796337 1.7036045 1.0050824 0.075203157 -388.99842 0 458200 -388.99842 -388.99842 -0.10642854 0.020354369 -0.19843115 -0.14120885 -388.99842 0 458300 -388.99842 -388.99842 -0.0041699683 -0.0013032459 -0.0080279331 -0.0031787259 -388.99842 0 458400 -388.99842 -388.99842 -6.4584386e-05 -7.3998497e-05 -7.9680686e-05 -4.0073976e-05 -388.99842 0 458500 -388.99842 -388.99842 -2.1276858e-07 -3.028364e-07 -1.4819496e-07 -1.8727436e-07 -388.99842 0 458600 -388.99842 -388.99842 -4.693174e-09 1.3133505e-08 -1.9082853e-08 -8.1301739e-09 -388.99842 0 458666 -388.99842 -388.99842 -6.7846861e-09 -7.2759722e-09 -6.9192419e-09 -6.1588442e-09 -388.99842 0 Loop time of 0.579963 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 = -388.995002974 -388.998417521 -388.998417521 Force two-norm initial, final = 0.65692 1.55733e-11 Force max component initial, final = 0.54248 8.65927e-12 Final line search alpha, max atom move = 1 8.65927e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48776 | 0.48776 | 0.48776 | 0.0 | 84.10 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 3.24 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 3.09 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.05463 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 458666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458666 -389.06939 -389.06939 -283.04912 -221.31219 -135.48577 -492.3494 -389.06939 0 458700 -389.07318 -389.07318 10.370669 3.497345 13.356603 14.258058 -389.07318 0 458800 -389.07342 -389.07342 -1.3537808 -2.8419574 2.3091327 -3.5285177 -389.07342 0 458900 -389.07343 -389.07343 -0.49668786 -0.69463137 -0.35501523 -0.44041698 -389.07343 0 459000 -389.07343 -389.07343 -0.017876886 -0.0012726935 -0.045932611 -0.0064253545 -389.07343 0 459100 -389.07343 -389.07343 -0.0020805444 -0.0016480358 -0.0028751162 -0.0017184812 -389.07343 0 459200 -389.07343 -389.07343 -0.00020471622 -0.00021259259 -0.00022147937 -0.00018007671 -389.07343 0 459300 -389.07343 -389.07343 -1.8482636e-07 2.4291439e-06 -5.440778e-06 2.4571551e-06 -389.07343 0 459400 -389.07343 -389.07343 2.0188004e-09 1.4393072e-07 2.7530954e-07 -4.1318386e-07 -389.07343 0 459500 -389.07343 -389.07343 2.2573446e-09 5.4708989e-09 -3.3565776e-10 1.6367925e-09 -389.07343 0 459546 -389.07343 -389.07343 -3.2586902e-08 -2.8834899e-08 -3.3447932e-08 -3.5477875e-08 -389.07343 0 Loop time of 0.642176 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 = -389.069389616 -389.073429773 -389.073429773 Force two-norm initial, final = 0.694191 6.74752e-11 Force max component initial, final = 0.585855 4.22123e-11 Final line search alpha, max atom move = 1 4.22123e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52782 | 0.52782 | 0.52782 | 0.0 | 82.19 Neigh | 0.030095 | 0.030095 | 0.030095 | 0.0 | 4.69 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 3.22 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.13 Other | | 0.06259 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 459546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459546 -389.15215 -389.15215 -341.24856 -182.34994 -107.31859 -734.07715 -389.15215 0 459600 -389.15859 -389.15859 -24.073255 -31.870793 -31.2477 -9.1012715 -389.15859 0 459700 -389.15891 -389.15891 -2.4531388 -2.2280774 -2.8875423 -2.2437966 -389.15891 0 459800 -389.15892 -389.15892 -0.2725924 -0.9832311 -0.55263127 0.71808516 -389.15892 0 459900 -389.15892 -389.15892 -0.0020977195 0.0009594224 0.017719083 -0.024971664 -389.15892 0 459966 -389.15892 -389.15892 0.010535437 0.01540307 0.01111414 0.0050891016 -389.15892 0 Loop time of 0.320579 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 = -389.152147501 -389.158916362 -389.158916362 Force two-norm initial, final = 0.93743 3.56402e-05 Force max component initial, final = 0.873122 1.83094e-05 Final line search alpha, max atom move = 1 1.83094e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24591 | 0.24591 | 0.24591 | 0.0 | 76.71 Neigh | 0.034073 | 0.034073 | 0.034073 | 0.0 | 10.63 Comm | 0.01131 | 0.01131 | 0.01131 | 0.0 | 3.53 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.12 Other | | 0.02885 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 102 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 : 459966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459966 -389.24417 -389.24417 -282.78836 -92.671339 -79.241572 -676.45216 -389.24417 0 460000 -389.24948 -389.24948 66.890075 75.629406 173.95395 -48.913129 -389.24948 0 460100 -389.24987 -389.24987 -3.8339138 -9.2816862 -1.9622472 -0.25780797 -389.24987 0 460200 -389.24988 -389.24988 -3.8167852 -4.0457257 -8.4355814 1.0309516 -389.24988 0 460300 -389.24989 -389.24989 -5.4688966 -0.062862168 -9.8381568 -6.5056708 -389.24989 0 460400 -389.2499 -389.2499 0.10191944 0.21759365 0.046621382 0.041543296 -389.2499 0 460500 -389.2499 -389.2499 0.17253083 0.19468233 0.12493676 0.19797342 -389.2499 0 460600 -389.2499 -389.2499 0.007100096 0.014508719 0.0038388447 0.002952724 -389.2499 0 460700 -389.2499 -389.2499 -4.8864323e-05 0.0005196679 -0.00071021819 4.3957324e-05 -389.2499 0 460800 -389.2499 -389.2499 -9.0062743e-06 -0.00016673414 9.2086994e-05 4.7628328e-05 -389.2499 0 460900 -389.2499 -389.2499 -4.5751635e-09 -1.4682103e-08 -8.5755372e-09 9.5321499e-09 -389.2499 0 461000 -389.2499 -389.2499 -2.4417923e-09 -3.3327064e-09 -4.0847683e-10 -3.5841938e-09 -389.2499 0 461100 -389.2499 -389.2499 -3.4758452e-10 5.6944043e-10 -1.8658042e-09 2.5361024e-10 -389.2499 0 461102 -389.2499 -389.2499 1.5008562e-09 1.1099171e-09 1.8690747e-09 1.523577e-09 -389.2499 0 Loop time of 0.827624 on 1 procs for 1136 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244173842 -389.249904876 -389.249904876 Force two-norm initial, final = 0.849369 3.31708e-12 Force max component initial, final = 0.804093 2.22052e-12 Final line search alpha, max atom move = 1 2.22052e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67348 | 0.67348 | 0.67348 | 0.0 | 81.38 Neigh | 0.047736 | 0.047736 | 0.047736 | 0.0 | 5.77 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 3.20 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.13 Other | | 0.0786 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 142 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 : 461102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461102 -389.33087 -389.33087 -217.27481 -56.766144 -52.041558 -543.01672 -389.33087 0 461200 -389.33502 -389.33502 -9.7398967 -14.118455 -14.724063 -0.37717211 -389.33502 0 461300 -389.33503 -389.33503 -0.54847335 0.89438191 -2.435081 -0.10472091 -389.33503 0 461400 -389.33503 -389.33503 0.78433924 1.3623072 0.42583821 0.5648723 -389.33503 0 461500 -389.33503 -389.33503 -0.0019787824 0.054891864 -0.14350267 0.082674457 -389.33503 0 461600 -389.33503 -389.33503 0.0046062115 0.0047898673 0.003720606 0.0053081613 -389.33503 0 461609 -389.33503 -389.33503 0.00023719291 -0.0030637398 0.00092916147 0.0028461571 -389.33503 0 Loop time of 0.386473 on 1 procs for 507 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 = -389.330872348 -389.335032124 -389.335032124 Force two-norm initial, final = 0.685654 9.74199e-06 Force max component initial, final = 0.645188 3.63854e-06 Final line search alpha, max atom move = 1 3.63854e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30311 | 0.30311 | 0.30311 | 0.0 | 78.43 Neigh | 0.034345 | 0.034345 | 0.034345 | 0.0 | 8.89 Comm | 0.012949 | 0.012949 | 0.012949 | 0.0 | 3.35 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.12 Other | | 0.03552 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 461609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461609 -389.40117 -389.40117 -148.03984 -55.878881 -15.13052 -373.11013 -389.40117 0 461700 -389.40375 -389.40375 -14.579444 -14.742118 -6.0628054 -22.933409 -389.40375 0 461800 -389.40376 -389.40376 -0.80581213 -0.769849 -0.98359829 -0.66398911 -389.40376 0 461900 -389.40376 -389.40376 -1.7914137 -1.2463099 -2.6246988 -1.5032324 -389.40376 0 462000 -389.40376 -389.40376 -0.55093329 0.79997426 -0.45348317 -1.999291 -389.40376 0 462100 -389.40376 -389.40376 -0.26293583 -0.46195137 -0.09513123 -0.2317249 -389.40376 0 462200 -389.40376 -389.40376 -0.11962616 -0.1176193 -0.21911291 -0.022146273 -389.40376 0 462300 -389.40376 -389.40376 -0.4142574 -0.70350617 -0.10272794 -0.43653808 -389.40376 0 462400 -389.40376 -389.40376 -0.00567839 -0.0052233529 -0.0064435296 -0.0053682876 -389.40376 0 462500 -389.40376 -389.40376 -0.00011369971 -0.00013500358 -9.7751469e-05 -0.00010834407 -389.40376 0 462600 -389.40376 -389.40376 -8.876557e-06 -1.7004942e-05 -7.6589676e-06 -1.9657614e-06 -389.40376 0 462700 -389.40376 -389.40376 1.1938213e-07 1.3782077e-07 1.1170741e-07 1.086182e-07 -389.40376 0 462800 -389.40376 -389.40376 3.6691629e-09 1.5018682e-08 6.8369119e-09 -1.0848106e-08 -389.40376 0 462838 -389.40376 -389.40376 4.3671558e-10 -1.1579305e-09 -2.4751241e-09 4.9432013e-09 -389.40376 0 Loop time of 0.85693 on 1 procs for 1229 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 = -389.401165797 -389.403762658 -389.403762658 Force two-norm initial, final = 0.482133 7.88065e-12 Force max component initial, final = 0.44317 5.87219e-12 Final line search alpha, max atom move = 1 5.87219e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71762 | 0.71762 | 0.71762 | 0.0 | 83.74 Neigh | 0.030014 | 0.030014 | 0.030014 | 0.0 | 3.50 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 3.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.13 Other | | 0.0817 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 92 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 : 462838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462838 -389.44643 -389.44643 -91.342699 -55.566314 -32.15022 -186.31156 -389.44643 0 462900 -389.44752 -389.44752 1.6115804 1.5153338 3.3546878 -0.035280372 -389.44752 0 463000 -389.44753 -389.44753 0.17945051 0.33531401 -0.05667103 0.25970855 -389.44753 0 463100 -389.44753 -389.44753 0.24505199 -0.060944405 0.62380367 0.17229671 -389.44753 0 463200 -389.44753 -389.44753 -0.015120368 0.18135416 -0.28197792 0.05526266 -389.44753 0 463300 -389.44753 -389.44753 0.026964741 0.0062476168 0.02982502 0.044821587 -389.44753 0 463400 -389.44753 -389.44753 0.0089713424 0.029240062 -0.028144097 0.025818063 -389.44753 0 463500 -389.44753 -389.44753 0.0088551191 0.045718096 0.015497705 -0.034650443 -389.44753 0 463600 -389.44753 -389.44753 0.022181206 0.023878722 0.019686156 0.02297874 -389.44753 0 463700 -389.44753 -389.44753 2.1282365e-07 2.8470081e-06 -1.2746171e-06 -9.3392e-07 -389.44753 0 463800 -389.44753 -389.44753 8.8436212e-09 -1.3238426e-08 2.4478351e-08 1.5290939e-08 -389.44753 0 463900 -389.44753 -389.44753 3.1580908e-09 -1.2687554e-09 2.3456857e-09 8.3973421e-09 -389.44753 0 464000 -389.44753 -389.44753 -4.2412313e-09 -1.4119546e-08 5.7527682e-09 -4.3569163e-09 -389.44753 0 464100 -389.44753 -389.44753 3.0268489e-10 2.2396687e-09 2.454011e-09 -3.7856251e-09 -389.44753 0 464101 -389.44753 -389.44753 2.2087284e-09 1.241791e-09 1.5517595e-09 3.8326347e-09 -389.44753 0 Loop time of 0.877148 on 1 procs for 1263 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 = -389.446427628 -389.447532365 -389.447532365 Force two-norm initial, final = 0.263051 6.18774e-12 Force max component initial, final = 0.221247 4.55151e-12 Final line search alpha, max atom move = 1 4.55151e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74809 | 0.74809 | 0.74809 | 0.0 | 85.29 Neigh | 0.015226 | 0.015226 | 0.015226 | 0.0 | 1.74 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 3.01 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.14 Other | | 0.08597 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 464101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464101 -389.45985 -389.45985 -20.993769 11.85634 -23.37812 -51.459526 -389.45985 0 464200 -389.4599 -389.4599 -0.166773 -0.30246669 -0.060258086 -0.13759422 -389.4599 0 464300 -389.4599 -389.4599 -0.095756198 -0.14037769 -0.06472879 -0.082162114 -389.4599 0 464400 -389.4599 -389.4599 -0.11307621 -0.10175229 -0.12391675 -0.11355958 -389.4599 0 464470 -389.4599 -389.4599 -0.0044375524 0.0046934107 0.012907876 -0.030913944 -389.4599 0 Loop time of 0.251781 on 1 procs for 369 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4598451 -389.459896495 -389.459896495 Force two-norm initial, final = 0.0725765 4.03596e-05 Force max component initial, final = 0.0611001 3.67063e-05 Final line search alpha, max atom move = 1 3.67063e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21199 | 0.21199 | 0.21199 | 0.0 | 84.20 Neigh | 0.0076246 | 0.0076246 | 0.0076246 | 0.0 | 3.03 Comm | 0.0076833 | 0.0076833 | 0.0076833 | 0.0 | 3.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.13 Other | | 0.0241 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 464470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464470 -389.4373 -389.4373 55.278309 92.53793 21.604829 51.692168 -389.4373 0 464500 -389.43791 -389.43791 -1.1156199 -2.1937826 -0.50035853 -0.65271867 -389.43791 0 464600 -389.43791 -389.43791 -1.0966821 -1.3059185 -0.63755245 -1.3465752 -389.43791 0 464700 -389.43791 -389.43791 -1.0029889 -1.2143332 -0.75760192 -1.0370314 -389.43791 0 464800 -389.43791 -389.43791 -0.63496715 -0.85981483 -0.62421424 -0.42087237 -389.43791 0 464900 -389.43791 -389.43791 -0.00064238352 -0.0020443814 0.00048405013 -0.0003668193 -389.43791 0 465000 -389.43791 -389.43791 -2.9664025e-05 -4.3692202e-05 -2.8561884e-05 -1.673799e-05 -389.43791 0 465100 -389.43791 -389.43791 -4.4300281e-06 -3.9661379e-06 -5.733701e-06 -3.5902454e-06 -389.43791 0 465167 -389.43791 -389.43791 6.3708808e-07 4.84146e-07 7.8272867e-07 6.4438958e-07 -389.43791 0 Loop time of 0.452441 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4373014 -389.437913788 -389.437913788 Force two-norm initial, final = 0.166262 1.48806e-09 Force max component initial, final = 0.109871 9.29379e-10 Final line search alpha, max atom move = 1 9.29379e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39398 | 0.39398 | 0.39398 | 0.0 | 87.08 Neigh | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.13 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 2.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.0438 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 465167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465167 -389.38195 -389.38195 143.75974 116.04844 10.810498 304.42029 -389.38195 0 465200 -389.38406 -389.38406 3.9036008 1.351918 5.2598326 5.0990516 -389.38406 0 465300 -389.38411 -389.38411 -4.2423278 -8.7143712 -3.6235847 -0.38902733 -389.38411 0 465400 -389.38412 -389.38412 -5.5596701 -3.4818881 -5.7997051 -7.3974172 -389.38412 0 465500 -389.38413 -389.38413 -0.14028198 -0.52501395 -0.23269009 0.33685811 -389.38413 0 465600 -389.38413 -389.38413 0.064049664 0.058722854 0.055292168 0.078133969 -389.38413 0 465700 -389.38413 -389.38413 -0.0086755755 -0.012687455 -0.027057027 0.013717756 -389.38413 0 465800 -389.38413 -389.38413 -0.00021788814 -0.0002160728 0.0011457674 -0.0015833591 -389.38413 0 465900 -389.38413 -389.38413 9.5632347e-05 9.8718847e-05 0.00015027738 3.7900814e-05 -389.38413 0 466000 -389.38413 -389.38413 -4.2351377e-07 -9.1693033e-07 1.3898545e-05 -1.4252156e-05 -389.38413 0 466033 -389.38413 -389.38413 7.3999168e-06 1.3053707e-05 2.786997e-05 -1.8723927e-05 -389.38413 0 Loop time of 0.591561 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 = -389.381949115 -389.384132308 -389.384132308 Force two-norm initial, final = 0.429764 4.44e-08 Force max component initial, final = 0.36146 3.30991e-08 Final line search alpha, max atom move = 1 3.30991e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50486 | 0.50486 | 0.50486 | 0.0 | 85.34 Neigh | 0.010727 | 0.010727 | 0.010727 | 0.0 | 1.81 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 3.00 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.13 Other | | 0.05726 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 466033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466033 -389.30345 -389.30345 185.19242 62.87141 30.479082 462.22675 -389.30345 0 466100 -389.30698 -389.30698 3.6072615 -24.223181 33.575485 1.4694796 -389.30698 0 466200 -389.30702 -389.30702 0.65002518 0.92521816 0.50824847 0.51660891 -389.30702 0 466300 -389.30703 -389.30703 0.18770445 0.079681247 0.44024498 0.043187117 -389.30703 0 466400 -389.30703 -389.30703 -0.0088966569 -0.041374275 0.034714368 -0.020030064 -389.30703 0 466500 -389.30703 -389.30703 0.045818065 0.021465061 0.047379129 0.068610005 -389.30703 0 466600 -389.30703 -389.30703 -0.019552285 -0.023973785 0.003803648 -0.038486717 -389.30703 0 466700 -389.30703 -389.30703 0.0084412322 0.0036901353 0.053527373 -0.031893811 -389.30703 0 466734 -389.30703 -389.30703 0.0019093615 -0.010580922 -0.0064680075 0.022777014 -389.30703 0 Loop time of 0.506189 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303451865 -389.307025346 -389.307025346 Force two-norm initial, final = 0.602068 3.42194e-05 Force max component initial, final = 0.548934 2.70464e-05 Final line search alpha, max atom move = 1 2.70464e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42141 | 0.42141 | 0.42141 | 0.0 | 83.25 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.62 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 3.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.13 Other | | 0.04954 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 466734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466734 -389.21075 -389.21075 222.36549 35.850155 64.765268 566.48104 -389.21075 0 466800 -389.21526 -389.21526 25.049741 16.877005 -45.151415 103.42363 -389.21526 0 466900 -389.21536 -389.21536 2.4256628 2.0773876 3.2458359 1.9537648 -389.21536 0 467000 -389.21536 -389.21536 0.68352047 0.62073773 1.0715626 0.35826108 -389.21536 0 467100 -389.21536 -389.21536 0.33038679 0.32512732 0.55826523 0.10776781 -389.21536 0 467200 -389.21536 -389.21536 0.018984055 -0.032223968 -0.034228394 0.12340453 -389.21536 0 467300 -389.21536 -389.21536 0.0060302023 0.0068960515 0.0061934262 0.0050011291 -389.21536 0 467347 -389.21536 -389.21536 -0.0067578405 -0.0036256206 -0.014842241 -0.0018056602 -389.21536 0 Loop time of 0.436875 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210751556 -389.215363007 -389.215363007 Force two-norm initial, final = 0.726075 1.85573e-05 Force max component initial, final = 0.672906 1.76362e-05 Final line search alpha, max atom move = 1 1.76362e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35181 | 0.35181 | 0.35181 | 0.0 | 80.53 Neigh | 0.029906 | 0.029906 | 0.029906 | 0.0 | 6.85 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 3.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.04023 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 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 : 467347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467347 -389.11294 -389.11294 256.10229 50.307687 92.573355 625.42582 -389.11294 0 467400 -389.11799 -389.11799 1.5015766 1.0566705 4.8484 -1.4003408 -389.11799 0 467500 -389.11813 -389.11813 -0.38450604 -4.7705477 3.5377989 0.07923065 -389.11813 0 467600 -389.11813 -389.11813 0.012825471 0.062695794 0.15642622 -0.1806456 -389.11813 0 467700 -389.11813 -389.11813 0.003135695 0.036528859 0.3052936 -0.33241537 -389.11813 0 467800 -389.11813 -389.11813 -0.44965172 -0.73110741 -0.19124665 -0.42660111 -389.11813 0 467900 -389.11813 -389.11813 -0.026266452 -0.068750509 0.031794865 -0.041843711 -389.11813 0 468000 -389.11813 -389.11813 -0.0054910759 -0.027039724 0.0038573093 0.0067091868 -389.11813 0 468100 -389.11813 -389.11813 6.646825e-05 0.00014274439 3.5203946e-05 2.145641e-05 -389.11813 0 468200 -389.11813 -389.11813 5.1641601e-08 -2.2805412e-06 3.4632582e-06 -1.0277922e-06 -389.11813 0 468300 -389.11813 -389.11813 5.6067363e-07 5.1723348e-07 6.4425391e-07 5.205335e-07 -389.11813 0 468400 -389.11813 -389.11813 1.2022768e-08 9.9057442e-09 3.2825772e-08 -6.6632108e-09 -389.11813 0 468500 -389.11813 -389.11813 -5.2305005e-09 -6.5240032e-09 -2.9389149e-09 -6.2285835e-09 -389.11813 0 468511 -389.11813 -389.11813 -5.4638985e-09 -4.6462516e-09 -5.9184824e-09 -5.8269616e-09 -389.11813 0 Loop time of 0.794157 on 1 procs for 1164 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112944238 -389.118133301 -389.118133301 Force two-norm initial, final = 0.799115 1.35044e-11 Force max component initial, final = 0.743148 7.03533e-12 Final line search alpha, max atom move = 1 7.03533e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65515 | 0.65515 | 0.65515 | 0.0 | 82.50 Neigh | 0.037709 | 0.037709 | 0.037709 | 0.0 | 4.75 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 3.19 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.12 Other | | 0.07481 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468511 -389.01882 -389.01882 318.66403 149.41747 133.13311 673.44151 -389.01882 0 468600 -389.02455 -389.02455 -6.365859 -7.9748033 -3.9195704 -7.2032032 -389.02455 0 468700 -389.02465 -389.02465 1.3888998 0.93273605 1.5656735 1.6682897 -389.02465 0 468800 -389.02465 -389.02465 0.35106772 0.13072404 0.48134055 0.44113858 -389.02465 0 468900 -389.02466 -389.02466 0.079780957 0.24336865 -0.1309867 0.12696092 -389.02466 0 469000 -389.02466 -389.02466 -0.0059539203 -0.0065711826 -0.0056136684 -0.00567691 -389.02466 0 469100 -389.02466 -389.02466 -0.00034823027 -0.00038975612 -0.00034008501 -0.00031484967 -389.02466 0 469200 -389.02466 -389.02466 -5.5266895e-06 -6.0941707e-06 -5.5044053e-06 -4.9814925e-06 -389.02466 0 469300 -389.02466 -389.02466 -3.657808e-09 -3.3529874e-09 -5.1761522e-09 -2.4442844e-09 -389.02466 0 469310 -389.02466 -389.02466 -1.6418948e-08 -6.3217998e-08 1.5233382e-07 -1.3837266e-07 -389.02466 0 Loop time of 0.558383 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018824697 -389.024655302 -389.024655302 Force two-norm initial, final = 0.876192 2.59878e-10 Force max component initial, final = 0.8005 1.81181e-10 Final line search alpha, max atom move = 1 1.81181e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46647 | 0.46647 | 0.46647 | 0.0 | 83.54 Neigh | 0.021177 | 0.021177 | 0.021177 | 0.0 | 3.79 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 3.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.13 Other | | 0.05258 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 469310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469310 -388.93879 -388.93879 369.88386 258.42352 163.83821 687.38984 -388.93879 0 469400 -388.94504 -388.94504 -0.78016813 -1.9937129 -5.83408 5.4872885 -388.94504 0 469500 -388.9451 -388.9451 -1.9150327 -5.0307429 -3.6049645 2.8906092 -388.9451 0 469600 -388.9451 -388.9451 -0.21051693 -0.21410253 -0.32366631 -0.09378196 -388.9451 0 469700 -388.9451 -388.9451 0.12499154 0.10774016 0.12740831 0.13982615 -388.9451 0 469800 -388.9451 -388.9451 -0.024500579 -0.027990223 -0.068154161 0.022642647 -388.9451 0 469900 -388.9451 -388.9451 -0.020906158 -0.082899768 -0.021517863 0.041699157 -388.9451 0 470000 -388.9451 -388.9451 0.073936766 0.055859331 0.094587689 0.071363278 -388.9451 0 470100 -388.9451 -388.9451 -0.00018908986 0.0014079624 0.00086660497 -0.002841837 -388.9451 0 470200 -388.9451 -388.9451 -0.00026086411 -0.00029860677 -0.00014450434 -0.00033948123 -388.9451 0 470300 -388.9451 -388.9451 1.6287317e-06 8.2801644e-07 2.4136074e-06 1.6445713e-06 -388.9451 0 470400 -388.9451 -388.9451 2.2610907e-08 1.0958376e-07 -6.1196472e-08 1.9445436e-08 -388.9451 0 470454 -388.9451 -388.9451 -1.1246256e-08 -1.4274487e-08 -1.8078429e-09 -1.7656438e-08 -388.9451 0 Loop time of 0.828628 on 1 procs for 1144 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 = -388.938792853 -388.945103754 -388.945103754 Force two-norm initial, final = 0.929502 5.56585e-11 Force max component initial, final = 0.817501 2.09981e-11 Final line search alpha, max atom move = 1 2.09981e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68816 | 0.68816 | 0.68816 | 0.0 | 83.05 Neigh | 0.033241 | 0.033241 | 0.033241 | 0.0 | 4.01 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 3.13 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.12 Other | | 0.08008 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 470454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470454 -388.87813 -388.87813 256.98121 102.76204 107.41103 560.77057 -388.87813 0 470500 -388.88215 -388.88215 132.74483 155.26905 267.6677 -24.70225 -388.88215 0 470600 -388.88259 -388.88259 2.1052001 2.2268255 2.3278462 1.7609284 -388.88259 0 470700 -388.8826 -388.8826 -2.8168168 -1.6911013 -3.155325 -3.604024 -388.8826 0 470800 -388.8826 -388.8826 0.25756989 0.57719756 0.1251083 0.070403811 -388.8826 0 470900 -388.8826 -388.8826 0.0088754598 0.0096442371 0.009980778 0.0070013644 -388.8826 0 471000 -388.8826 -388.8826 0.0071947635 -0.005216037 0.00035727283 0.026443055 -388.8826 0 471100 -388.8826 -388.8826 0.00026597243 0.0012930049 0.00033166413 -0.00082675172 -388.8826 0 471200 -388.8826 -388.8826 2.2176435e-05 2.2482012e-05 2.0601002e-05 2.344629e-05 -388.8826 0 471300 -388.8826 -388.8826 1.2080372e-08 -2.4283692e-09 6.1306065e-08 -2.2636579e-08 -388.8826 0 471400 -388.8826 -388.8826 -3.1033851e-09 -4.7779306e-09 1.0528674e-10 -4.6375114e-09 -388.8826 0 471475 -388.8826 -388.8826 1.6652511e-09 1.3791293e-09 1.8732742e-09 1.7433498e-09 -388.8826 0 Loop time of 0.721402 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878131679 -388.88260013 -388.88260013 Force two-norm initial, final = 0.716652 4.36759e-12 Force max component initial, final = 0.667369 2.23093e-12 Final line search alpha, max atom move = 1 2.23093e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59138 | 0.59138 | 0.59138 | 0.0 | 81.98 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 5.35 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 3.16 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.14 Other | | 0.06747 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471475 -388.83029 -388.83029 202.43129 68.179634 78.277237 460.83701 -388.83029 0 471500 -388.83294 -388.83294 20.574941 -60.15869 28.435994 93.447521 -388.83294 0 471600 -388.83363 -388.83363 -13.929402 0.40830773 -26.097694 -16.098821 -388.83363 0 471700 -388.83365 -388.83365 -0.45778693 -0.040170098 -0.51600557 -0.81718513 -388.83365 0 471800 -388.83365 -388.83365 -0.24512626 -0.45581642 -0.54684034 0.267278 -388.83365 0 471900 -388.83365 -388.83365 -0.013323669 0.041202447 -0.062845414 -0.01832804 -388.83365 0 472000 -388.83365 -388.83365 0.00055572412 0.0019875227 -0.0005857777 0.00026542741 -388.83365 0 472100 -388.83365 -388.83365 8.5419289e-08 1.3039165e-06 -5.6151104e-08 -9.9150752e-07 -388.83365 0 472200 -388.83365 -388.83365 -1.042298e-07 -3.4456716e-07 -7.21208e-08 1.0399856e-07 -388.83365 0 472227 -388.83365 -388.83365 -1.3548781e-08 -7.9876106e-08 5.2676053e-09 3.396216e-08 -388.83365 0 Loop time of 0.547533 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 = -388.830294715 -388.83364937 -388.83364937 Force two-norm initial, final = 0.581596 1.88583e-10 Force max component initial, final = 0.548749 9.51653e-11 Final line search alpha, max atom move = 1 9.51653e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44274 | 0.44274 | 0.44274 | 0.0 | 80.86 Neigh | 0.03489 | 0.03489 | 0.03489 | 0.0 | 6.37 Comm | 0.017761 | 0.017761 | 0.017761 | 0.0 | 3.24 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.12 Other | | 0.05135 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472227 -388.79698 -388.79698 149.00987 172.44311 38.25199 236.3345 -388.79698 0 472300 -388.79829 -388.79829 -2.2797002 5.4893398 7.6410042 -19.969445 -388.79829 0 472400 -388.79832 -388.79832 1.343061 1.8142167 1.3211646 0.89380174 -388.79832 0 472500 -388.79832 -388.79832 -0.65116719 -0.0089407531 -0.86544708 -1.0791137 -388.79832 0 472600 -388.79832 -388.79832 -0.55501511 -0.62651871 -0.66848679 -0.37003982 -388.79832 0 472700 -388.79832 -388.79832 0.013049422 0.013026426 0.013502378 0.012619462 -388.79832 0 472800 -388.79832 -388.79832 9.39891e-06 -0.00018209496 0.00016325314 4.7038547e-05 -388.79832 0 472900 -388.79832 -388.79832 4.0527685e-05 4.8520777e-05 3.8143296e-05 3.4918983e-05 -388.79832 0 473000 -388.79832 -388.79832 -3.1931178e-08 6.485982e-08 -3.3870922e-09 -1.5726626e-07 -388.79832 0 473098 -388.79832 -388.79832 1.1544257e-08 1.2031266e-08 1.9802437e-08 2.7990673e-09 -388.79832 0 Loop time of 0.576708 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796982414 -388.798321834 -388.798321834 Force two-norm initial, final = 0.367985 2.85096e-11 Force max component initial, final = 0.281558 2.36022e-11 Final line search alpha, max atom move = 1 2.36022e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48429 | 0.48429 | 0.48429 | 0.0 | 83.98 Neigh | 0.019733 | 0.019733 | 0.019733 | 0.0 | 3.42 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.08 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.05405 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 473098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473098 -388.77855 -388.77855 164.88937 291.07531 31.712394 171.88039 -388.77855 0 473100 -388.77861 -388.77861 -10.862963 -30.041399 11.221834 -13.769324 -388.77861 0 473200 -388.77942 -388.77942 1.9867763 1.9707541 1.7632753 2.2262994 -388.77942 0 473300 -388.77942 -388.77942 0.46086436 0.51470345 0.34747664 0.520413 -388.77942 0 473400 -388.77942 -388.77942 0.22100504 0.39970197 0.29460811 -0.031294977 -388.77942 0 473500 -388.77942 -388.77942 0.035028477 0.11814672 -0.20955713 0.19649584 -388.77942 0 473590 -388.77942 -388.77942 0.0025281311 -0.0024362014 0.0071339101 0.0028866847 -388.77942 0 Loop time of 0.340192 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 = -388.778549805 -388.779423112 -388.779423112 Force two-norm initial, final = 0.412598 1.02506e-05 Force max component initial, final = 0.346883 8.50589e-06 Final line search alpha, max atom move = 1 8.50589e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28758 | 0.28758 | 0.28758 | 0.0 | 84.53 Neigh | 0.0081196 | 0.0081196 | 0.0081196 | 0.0 | 2.39 Comm | 0.010585 | 0.010585 | 0.010585 | 0.0 | 3.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.14 Other | | 0.03335 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473590 -388.77422 -388.77422 -4.7490756 10.166368 -0.28691576 -24.126679 -388.77422 0 473600 -388.77423 -388.77423 -10.675075 -7.9481895 -8.716973 -15.360064 -388.77423 0 473700 -388.77423 -388.77423 0.024149508 0.21391859 -0.018405288 -0.12306478 -388.77423 0 473800 -388.77423 -388.77423 0.01285962 0.0042484546 -0.0034791654 0.037809572 -388.77423 0 473900 -388.77423 -388.77423 0.021849456 0.048997356 0.024381503 -0.0078304922 -388.77423 0 474000 -388.77423 -388.77423 1.0385434e-05 2.4115834e-05 4.8310322e-05 -4.1269855e-05 -388.77423 0 474049 -388.77423 -388.77423 -0.00024196949 2.5987293e-05 -0.00059391251 -0.00015798324 -388.77423 0 Loop time of 0.312563 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77421874 -388.774232983 -388.774232983 Force two-norm initial, final = 0.0342258 7.43492e-07 Force max component initial, final = 0.028762 7.08013e-07 Final line search alpha, max atom move = 1 7.08013e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2685 | 0.2685 | 0.2685 | 0.0 | 85.90 Neigh | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.76 Comm | 0.0094802 | 0.0094802 | 0.0094802 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.14 Other | | 0.03169 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 474049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474049 -388.77842 -388.77842 -69.873828 -34.724793 -44.178534 -130.71816 -388.77842 0 474100 -388.77861 -388.77861 -2.35829 -3.7448987 -1.3153391 -2.0146321 -388.77861 0 474200 -388.77863 -388.77863 -0.17275039 -0.16000291 -0.34551849 -0.012729757 -388.77863 0 474300 -388.77863 -388.77863 -0.30421785 -0.22166759 -0.31162456 -0.37936139 -388.77863 0 474400 -388.77863 -388.77863 -0.30891904 -0.27238191 -0.27131225 -0.38306295 -388.77863 0 474500 -388.77863 -388.77863 0.012830458 -0.0033189263 0.012292325 0.029517977 -388.77863 0 474600 -388.77863 -388.77863 0.0076254632 0.019657609 -0.0018622839 0.0050810648 -388.77863 0 474700 -388.77863 -388.77863 -0.0036812683 7.7192539e-05 -0.0073716484 -0.003749349 -388.77863 0 474800 -388.77863 -388.77863 0.0016665659 0.0016921874 0.0016899759 0.0016175343 -388.77863 0 474900 -388.77863 -388.77863 1.475439e-08 3.6535966e-08 -1.1717697e-07 1.2490418e-07 -388.77863 0 474961 -388.77863 -388.77863 -2.5967433e-08 -2.003417e-08 -3.6378266e-08 -2.1489863e-08 -388.77863 0 Loop time of 0.63137 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778423051 -388.778632066 -388.778632066 Force two-norm initial, final = 0.172063 1.25445e-10 Force max component initial, final = 0.155832 4.33594e-11 Final line search alpha, max atom move = 1 4.33594e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53347 | 0.53347 | 0.53347 | 0.0 | 84.49 Neigh | 0.015169 | 0.015169 | 0.015169 | 0.0 | 2.40 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 3.11 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.13 Other | | 0.06213 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 474961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474961 -388.79699 -388.79699 -218.6277 -292.53161 -74.306903 -289.04459 -388.79699 0 475000 -388.79827 -388.79827 8.6107019 5.6782861 12.81973 7.3340892 -388.79827 0 475100 -388.79838 -388.79838 -1.7194494 -1.9604021 -1.2232484 -1.9746976 -388.79838 0 475200 -388.79838 -388.79838 -0.54673936 -0.88185306 0.606644 -1.365009 -388.79838 0 475300 -388.79838 -388.79838 -0.37945646 0.18626919 -0.2278314 -1.0968072 -388.79838 0 475400 -388.79838 -388.79838 -0.19713076 -0.021235673 -0.48056436 -0.089592255 -388.79838 0 475500 -388.79838 -388.79838 -0.0036392096 0.039785344 0.023860119 -0.074563092 -388.79838 0 475600 -388.79838 -388.79838 0.18141818 0.24070415 0.13631395 0.16723645 -388.79838 0 475700 -388.79838 -388.79838 4.0189359e-05 -6.0540093e-05 -0.00055372788 0.00073483604 -388.79838 0 475800 -388.79838 -388.79838 -0.00078428799 -0.00052851388 -0.00068811573 -0.0011362344 -388.79838 0 475900 -388.79838 -388.79838 -3.4341885e-05 -3.206389e-05 -4.0163346e-05 -3.079842e-05 -388.79838 0 476000 -388.79838 -388.79838 3.2358524e-07 -9.5283328e-08 2.9793192e-07 7.6810713e-07 -388.79838 0 476045 -388.79838 -388.79838 -5.3001445e-09 -6.9449241e-09 -7.4368676e-10 -8.2118228e-09 -388.79838 0 Loop time of 0.727324 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 = -388.79699309 -388.798382219 -388.798382219 Force two-norm initial, final = 0.506312 3.44555e-11 Force max component initial, final = 0.348679 9.78684e-12 Final line search alpha, max atom move = 1 9.78684e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62344 | 0.62344 | 0.62344 | 0.0 | 85.72 Neigh | 0.0094082 | 0.0094082 | 0.0094082 | 0.0 | 1.29 Comm | 0.022109 | 0.022109 | 0.022109 | 0.0 | 3.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.14 Other | | 0.07116 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 476045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476045 -388.83331 -388.83331 -188.76301 -169.91628 -74.105171 -322.2676 -388.83331 0 476100 -388.83493 -388.83493 -26.896767 -7.3811652 -64.837603 -8.4715347 -388.83493 0 476200 -388.83499 -388.83499 -2.0858639 -2.8225409 -1.755881 -1.67917 -388.83499 0 476300 -388.83499 -388.83499 0.068462198 -0.11347957 0.17434441 0.14452175 -388.83499 0 476400 -388.83499 -388.83499 0.0033518939 -0.0043832145 0.0095661281 0.0048727682 -388.83499 0 476500 -388.83499 -388.83499 0.10788159 0.1124863 0.086902924 0.12425554 -388.83499 0 476600 -388.83499 -388.83499 0.066743678 0.053315651 0.07950053 0.067414852 -388.83499 0 476700 -388.83499 -388.83499 0.017101323 0.029997799 0.0064092821 0.014896889 -388.83499 0 476800 -388.83499 -388.83499 -0.0050654366 0.031688959 -0.01222202 -0.034663249 -388.83499 0 476900 -388.83499 -388.83499 -0.0002727729 -0.00037099898 -0.00020041984 -0.00024689987 -388.83499 0 477000 -388.83499 -388.83499 -1.6974757e-05 -1.6494252e-05 -1.7548074e-05 -1.6881945e-05 -388.83499 0 477100 -388.83499 -388.83499 -7.0939704e-08 -1.7162451e-07 -1.0436778e-07 6.3173171e-08 -388.83499 0 477200 -388.83499 -388.83499 -4.0749089e-08 -4.2393167e-08 -4.1708735e-08 -3.8145365e-08 -388.83499 0 477300 -388.83499 -388.83499 3.2867635e-09 -1.6924012e-11 5.1919723e-09 4.6852423e-09 -388.83499 0 477315 -388.83499 -388.83499 -7.637691e-10 1.6100823e-10 -1.4669652e-09 -9.8535035e-10 -388.83499 0 Loop time of 0.859388 on 1 procs for 1270 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833307152 -388.834993121 -388.834993121 Force two-norm initial, final = 0.45761 2.22045e-12 Force max component initial, final = 0.383967 1.74706e-12 Final line search alpha, max atom move = 1 1.74706e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7257 | 0.7257 | 0.7257 | 0.0 | 84.44 Neigh | 0.022509 | 0.022509 | 0.022509 | 0.0 | 2.62 Comm | 0.026465 | 0.026465 | 0.026465 | 0.0 | 3.08 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.13 Other | | 0.08333 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477315 -388.88195 -388.88195 -160.19367 -65.067256 -78.100437 -337.4133 -388.88195 0 477400 -388.88382 -388.88382 -10.910952 -19.225966 -13.549233 0.042343542 -388.88382 0 477500 -388.88384 -388.88384 3.2177458 0.87764395 5.8218983 2.9536952 -388.88384 0 477600 -388.88384 -388.88384 0.20267179 0.23639575 0.23597904 0.13564058 -388.88384 0 477700 -388.88384 -388.88384 -0.001559546 0.0015872243 -0.0032974103 -0.002968452 -388.88384 0 477800 -388.88384 -388.88384 -0.00096665719 -0.0055732459 -0.0082966106 0.010969885 -388.88384 0 477900 -388.88384 -388.88384 0.00014074166 0.00016273677 0.00014622626 0.00011326196 -388.88384 0 477990 -388.88384 -388.88384 2.4258439e-06 5.9661003e-06 4.5080632e-06 -3.1966317e-06 -388.88384 0 Loop time of 0.478754 on 1 procs for 675 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 = -388.881952724 -388.883844005 -388.883844005 Force two-norm initial, final = 0.439936 1.86141e-08 Force max component initial, final = 0.401879 7.10398e-09 Final line search alpha, max atom move = 1 7.10398e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3888 | 0.3888 | 0.3888 | 0.0 | 81.21 Neigh | 0.028602 | 0.028602 | 0.028602 | 0.0 | 5.97 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 3.22 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.04518 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 477990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477990 -388.93922 -388.93922 -191.11345 -82.987302 -95.669399 -394.68366 -388.93922 0 478000 -388.94141 -388.94141 -218.54447 -252.40934 -207.79124 -195.43282 -388.94141 0 478100 -388.94186 -388.94186 10.692653 6.1751157 20.435788 5.4670549 -388.94186 0 478200 -388.94189 -388.94189 0.87256149 1.0728079 1.234763 0.31011353 -388.94189 0 478300 -388.94189 -388.94189 0.69490797 0.39820224 0.69062314 0.99589854 -388.94189 0 478400 -388.94189 -388.94189 -0.076439179 -0.086904175 -0.064122714 -0.078290648 -388.94189 0 478500 -388.94189 -388.94189 1.836593e-05 3.086137e-05 -6.7398575e-05 9.1634995e-05 -388.94189 0 478600 -388.94189 -388.94189 4.9848296e-07 0.00013505709 -2.812138e-05 -0.00010544026 -388.94189 0 478637 -388.94189 -388.94189 3.3281134e-07 -9.3536304e-07 6.8122608e-07 1.252571e-06 -388.94189 0 Loop time of 0.468213 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939218964 -388.941889383 -388.941889383 Force two-norm initial, final = 0.518871 3.58028e-09 Force max component initial, final = 0.469961 1.4915e-09 Final line search alpha, max atom move = 1 1.4915e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37252 | 0.37252 | 0.37252 | 0.0 | 79.56 Neigh | 0.036986 | 0.036986 | 0.036986 | 0.0 | 7.90 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 3.27 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.13 Other | | 0.04266 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478637 -389.00829 -389.00829 -309.75789 -280.53615 -142.75945 -505.97808 -389.00829 0 478700 -389.01249 -389.01249 -7.3260203 -21.808127 4.7542899 -4.9242237 -389.01249 0 478800 -389.01257 -389.01257 -0.19515187 -0.82203663 -0.16558101 0.40216204 -389.01257 0 478900 -389.01257 -389.01257 -0.034137069 -0.044259192 -0.049529663 -0.0086223521 -389.01257 0 479000 -389.01257 -389.01257 -0.049837027 -0.036973706 -0.077703217 -0.034834157 -389.01257 0 479100 -389.01257 -389.01257 0.00045816572 0.00051372124 0.00026446338 0.00059631255 -389.01257 0 479200 -389.01257 -389.01257 4.9020585e-08 5.8176784e-08 5.7352681e-08 3.1532289e-08 -389.01257 0 479219 -389.01257 -389.01257 8.8506432e-11 -6.7333304e-07 -4.7974162e-07 1.1533402e-06 -389.01257 0 Loop time of 0.429129 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008289983 -389.012574068 -389.012574068 Force two-norm initial, final = 0.739059 1.69725e-09 Force max component initial, final = 0.602281 1.37268e-09 Final line search alpha, max atom move = 1 1.37268e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3473 | 0.3473 | 0.3473 | 0.0 | 80.93 Neigh | 0.026945 | 0.026945 | 0.026945 | 0.0 | 6.28 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 3.22 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.04043 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 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 : 479219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479219 -389.08974 -389.08974 -280.41308 -190.09222 -115.29176 -535.85527 -389.08974 0 479300 -389.09491 -389.09491 8.924125 1.8715038 9.166573 15.734298 -389.09491 0 479400 -389.09498 -389.09498 2.2565972 2.5736956 0.65082255 3.5452735 -389.09498 0 479500 -389.09498 -389.09498 0.83959437 1.1598384 1.3106068 0.048337876 -389.09498 0 479600 -389.09499 -389.09499 -0.08082884 0.023947391 -0.24267248 -0.023761434 -389.09499 0 479700 -389.09499 -389.09499 -0.001259929 0.00084109509 -0.0012308869 -0.0033899952 -389.09499 0 479800 -389.09499 -389.09499 0.0018238298 0.0022716125 0.0001580472 0.0030418296 -389.09499 0 479900 -389.09499 -389.09499 -0.00031287703 0.00055732916 -0.00022647058 -0.0012694897 -389.09499 0 480000 -389.09499 -389.09499 -4.9569255e-09 -6.8485014e-08 -2.9474912e-08 8.3089149e-08 -389.09499 0 480100 -389.09499 -389.09499 1.8999735e-09 4.0263136e-09 9.9591062e-10 6.7769632e-10 -389.09499 0 480127 -389.09499 -389.09499 -2.9064257e-09 -5.6820498e-09 2.2578674e-09 -5.2950948e-09 -389.09499 0 Loop time of 0.623993 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089737628 -389.094985801 -389.094985801 Force two-norm initial, final = 0.724025 9.94736e-12 Force max component initial, final = 0.637538 6.75712e-12 Final line search alpha, max atom move = 1 6.75712e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 83.19 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 3.89 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 3.15 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.14 Other | | 0.06 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 480127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480127 -389.18133 -389.18133 -315.53182 -128.90552 -80.610953 -737.07899 -389.18133 0 480200 -389.18789 -389.18789 -20.888085 -23.228319 -21.114912 -18.321024 -389.18789 0 480300 -389.18803 -389.18803 1.4452222 1.6831958 1.8659135 0.78655726 -389.18803 0 480400 -389.18803 -389.18803 0.33807874 0.32691466 0.34031532 0.34700625 -389.18803 0 480500 -389.18803 -389.18803 2.799537e-05 0.025261465 -0.032602608 0.0074251283 -389.18803 0 480600 -389.18803 -389.18803 1.0985347e-05 8.0783927e-06 -9.9938967e-06 3.4871545e-05 -389.18803 0 480700 -389.18803 -389.18803 9.763904e-08 -3.2901724e-07 -5.2084287e-08 6.7401865e-07 -389.18803 0 480800 -389.18803 -389.18803 -2.4337019e-09 -5.2529767e-09 -2.833301e-09 7.8517204e-10 -389.18803 0 480840 -389.18803 -389.18803 2.3600984e-09 1.4076664e-08 1.5271576e-08 -2.2267945e-08 -389.18803 0 Loop time of 0.521542 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181332869 -389.188034591 -389.188034591 Force two-norm initial, final = 0.926166 3.63703e-11 Force max component initial, final = 0.876468 2.64851e-11 Final line search alpha, max atom move = 1 2.64851e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4232 | 0.4232 | 0.4232 | 0.0 | 81.14 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 5.82 Comm | 0.016833 | 0.016833 | 0.016833 | 0.0 | 3.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.05034 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 480840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480840 -389.2764 -389.2764 -253.12542 -67.015588 -54.131221 -638.22944 -389.2764 0 480900 -389.28162 -389.28162 -6.7404726 33.780884 -38.98319 -15.019112 -389.28162 0 481000 -389.28175 -389.28175 -0.29018693 -1.1392541 0.88978584 -0.62109249 -389.28175 0 481100 -389.28175 -389.28175 0.063793695 0.047362387 0.090535773 0.053482924 -389.28175 0 481200 -389.28175 -389.28175 -0.057946405 -0.11523005 0.085227273 -0.14383644 -389.28175 0 481300 -389.28175 -389.28175 0.00020031187 0.00034679149 -0.00072575231 0.00097989643 -389.28175 0 481400 -389.28175 -389.28175 4.6965927e-05 2.6682651e-05 0.00010027774 1.3937391e-05 -389.28175 0 481406 -389.28175 -389.28175 7.4572583e-05 9.8991349e-05 6.3754738e-05 6.0971664e-05 -389.28175 0 Loop time of 0.42541 on 1 procs for 566 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 = -389.276400365 -389.281749768 -389.281749768 Force two-norm initial, final = 0.800302 1.59629e-07 Force max component initial, final = 0.758513 1.17585e-07 Final line search alpha, max atom move = 1 1.17585e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33393 | 0.33393 | 0.33393 | 0.0 | 78.50 Neigh | 0.036034 | 0.036034 | 0.036034 | 0.0 | 8.47 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 3.42 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.14 Other | | 0.0402 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481406 -389.36117 -389.36117 -189.30166 -53.505483 -25.178534 -489.22097 -389.36117 0 481500 -389.36487 -389.36487 -2.8261624 -6.5482009 -0.2067646 -1.7235216 -389.36487 0 481600 -389.3649 -389.3649 -0.18401589 0.011917181 -0.16299747 -0.40096738 -389.3649 0 481700 -389.3649 -389.3649 -0.02208236 -0.24569205 -0.4542834 0.63372838 -389.3649 0 481800 -389.3649 -389.3649 0.0085874464 0.006961991 0.011778239 0.0070221089 -389.3649 0 481900 -389.3649 -389.3649 0.000106044 0.00022928018 0.00026856339 -0.00017971158 -389.3649 0 482000 -389.3649 -389.3649 0.00014365503 0.00022592174 9.902725e-05 0.00010601611 -389.3649 0 482100 -389.3649 -389.3649 5.2044069e-06 5.0320044e-06 5.2785817e-06 5.3026344e-06 -389.3649 0 482200 -389.3649 -389.3649 6.575835e-09 3.7683863e-09 6.7641864e-09 9.1949322e-09 -389.3649 0 482258 -389.3649 -389.3649 9.6466061e-09 2.3836234e-08 -6.8143846e-10 5.7850232e-09 -389.3649 0 Loop time of 0.594788 on 1 procs for 852 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 = -389.361167095 -389.364896466 -389.364896466 Force two-norm initial, final = 0.621362 3.02537e-11 Force max component initial, final = 0.581195 2.83061e-11 Final line search alpha, max atom move = 1 2.83061e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49694 | 0.49694 | 0.49694 | 0.0 | 83.55 Neigh | 0.01958 | 0.01958 | 0.01958 | 0.0 | 3.29 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 3.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.14 Other | | 0.05869 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 482258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482258 -389.42518 -389.42518 -154.34764 -88.987046 -45.128576 -328.92731 -389.42518 0 482300 -389.42733 -389.42733 1.1799162 3.7759686 4.9852368 -5.2214569 -389.42733 0 482400 -389.42743 -389.42743 0.30134253 0.46913922 0.15419287 0.28069549 -389.42743 0 482500 -389.42743 -389.42743 -0.44504933 -0.46825996 -0.42431298 -0.44257505 -389.42743 0 482600 -389.42743 -389.42743 0.012776216 0.010421703 0.014244946 0.013662 -389.42743 0 482700 -389.42743 -389.42743 0.0001502308 -0.00033646247 -3.0482871e-05 0.00081763774 -389.42743 0 482720 -389.42743 -389.42743 8.8683745e-06 1.8471915e-05 1.52909e-05 -7.1576921e-06 -389.42743 0 Loop time of 0.344779 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425177774 -389.427425818 -389.427425818 Force two-norm initial, final = 0.441203 9.96246e-08 Force max component initial, final = 0.390657 2.32119e-08 Final line search alpha, max atom move = 1 2.32119e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27262 | 0.27262 | 0.27262 | 0.0 | 79.07 Neigh | 0.027577 | 0.027577 | 0.027577 | 0.0 | 8.00 Comm | 0.011641 | 0.011641 | 0.011641 | 0.0 | 3.38 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.12 Other | | 0.03242 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 482720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482720 -389.46021 -389.46021 -53.077536 -21.632347 -39.8771 -97.72316 -389.46021 0 482800 -389.46081 -389.46081 0.087681151 -0.17110247 0.18204119 0.25210473 -389.46081 0 482900 -389.46081 -389.46081 -0.27524449 -0.55908037 -0.13304768 -0.13360543 -389.46081 0 483000 -389.46081 -389.46081 0.065821927 -0.0085906695 0.32533238 -0.11927593 -389.46081 0 483100 -389.46081 -389.46081 0.00039819415 0.0016312305 -0.0011181018 0.00068145381 -389.46081 0 483200 -389.46081 -389.46081 4.1496176e-06 5.5469994e-05 4.8050646e-05 -9.1071788e-05 -389.46081 0 483300 -389.46081 -389.46081 2.0866067e-07 3.0556981e-07 1.7995525e-07 1.4045696e-07 -389.46081 0 483395 -389.46081 -389.46081 -6.5107322e-09 -1.4548887e-08 -7.9766193e-09 2.9933098e-09 -389.46081 0 Loop time of 0.451962 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 = -389.460205818 -389.46080691 -389.46080691 Force two-norm initial, final = 0.158104 2.03385e-11 Force max component initial, final = 0.116038 1.72733e-11 Final line search alpha, max atom move = 1 1.72733e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3827 | 0.3827 | 0.3827 | 0.0 | 84.68 Neigh | 0.01025 | 0.01025 | 0.01025 | 0.0 | 2.27 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 3.09 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.04434 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 483395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483395 -389.4606 -389.4606 -5.6359512 46.932402 -2.6711572 -61.169099 -389.4606 0 483400 -389.46064 -389.46064 -5.5234958 -4.5860424 -5.7030603 -6.2813848 -389.46064 0 483500 -389.46065 -389.46065 1.4179417 1.277317 1.9870547 0.98945346 -389.46065 0 483600 -389.46065 -389.46065 0.36451512 0.25260968 0.2835614 0.55737428 -389.46065 0 483700 -389.46065 -389.46065 0.28840598 0.35009089 0.28904696 0.2260801 -389.46065 0 483800 -389.46065 -389.46065 0.11415846 0.22128791 0.0074085749 0.11377888 -389.46065 0 483900 -389.46065 -389.46065 0.07110156 0.036768224 0.084198711 0.092337744 -389.46065 0 484000 -389.46065 -389.46065 0.052230663 0.16671604 0.0047671314 -0.014791177 -389.46065 0 484100 -389.46065 -389.46065 -0.021366493 -0.022401049 -0.022672505 -0.019025926 -389.46065 0 484116 -389.46065 -389.46065 0.02249637 0.0260134 0.021643398 0.019832312 -389.46065 0 Loop time of 0.477565 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460595062 -389.460654092 -389.460654092 Force two-norm initial, final = 0.0959283 4.79787e-05 Force max component initial, final = 0.0726268 3.08833e-05 Final line search alpha, max atom move = 1 3.08833e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41084 | 0.41084 | 0.41084 | 0.0 | 86.03 Neigh | 0.0043273 | 0.0043273 | 0.0043273 | 0.0 | 0.91 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.14 Other | | 0.04732 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484116 -389.4254 -389.4254 81.133677 98.960824 -3.3252115 147.76542 -389.4254 0 484200 -389.42649 -389.42649 -0.58871778 0.40789515 -0.66005324 -1.5139952 -389.42649 0 484300 -389.42649 -389.42649 -0.07990489 -0.17867271 0.057059869 -0.11810183 -389.42649 0 484400 -389.42649 -389.42649 -0.070352528 -0.059933108 -0.10629746 -0.044827014 -389.42649 0 484500 -389.42649 -389.42649 0.00099919508 -0.018211257 -0.0030608638 0.024269706 -389.42649 0 484600 -389.42649 -389.42649 -0.0054484368 -0.010738421 -0.0031070215 -0.0024998675 -389.42649 0 484638 -389.42649 -389.42649 -0.00013287615 0.00068718945 -9.9173493e-05 -0.0009866444 -389.42649 0 Loop time of 0.352846 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425402201 -389.426487941 -389.426487941 Force two-norm initial, final = 0.251241 2.27861e-06 Force max component initial, final = 0.175441 1.17145e-06 Final line search alpha, max atom move = 1 1.17145e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2971 | 0.2971 | 0.2971 | 0.0 | 84.20 Neigh | 0.01017 | 0.01017 | 0.01017 | 0.0 | 2.88 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 3.10 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03408 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 484638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484638 -389.36205 -389.36205 151.42027 84.572952 13.358324 356.32952 -389.36205 0 484700 -389.3646 -389.3646 0.80187206 5.8520065 -2.588639 -0.85775129 -389.3646 0 484800 -389.36464 -389.36464 -0.38669991 0.067512806 -1.2759756 0.048363061 -389.36464 0 484900 -389.36464 -389.36464 -0.13923341 0.22227656 -0.45668854 -0.18328825 -389.36464 0 485000 -389.36464 -389.36464 -0.061640958 0.23897131 -0.092165511 -0.33172867 -389.36464 0 485100 -389.36464 -389.36464 0.017256599 0.019683677 0.01599916 0.01608696 -389.36464 0 485200 -389.36464 -389.36464 0.00073441276 -1.2660713e-06 0.001248779 0.00095572538 -389.36464 0 485300 -389.36464 -389.36464 1.075652e-05 0.00018765512 -5.0246115e-05 -0.00010513945 -389.36464 0 485400 -389.36464 -389.36464 5.0858561e-07 5.8301569e-07 4.8044356e-07 4.6229757e-07 -389.36464 0 485500 -389.36464 -389.36464 3.0965943e-09 1.3676126e-09 -1.4534365e-08 2.2456535e-08 -389.36464 0 485600 -389.36464 -389.36464 -1.3547579e-09 1.0203126e-08 -4.1771844e-09 -1.0090216e-08 -389.36464 0 485604 -389.36464 -389.36464 6.1084809e-09 7.548e-09 7.9792288e-09 2.7982139e-09 -389.36464 0 Loop time of 0.64483 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362052716 -389.364641577 -389.364641577 Force two-norm initial, final = 0.479277 1.36162e-11 Force max component initial, final = 0.42311 9.47679e-12 Final line search alpha, max atom move = 1 9.47679e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54448 | 0.54448 | 0.54448 | 0.0 | 84.44 Neigh | 0.015239 | 0.015239 | 0.015239 | 0.0 | 2.36 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 3.10 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.13 Other | | 0.06411 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 485604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485604 -389.27936 -389.27936 199.03225 45.954193 61.072094 490.07046 -389.27936 0 485700 -389.28314 -389.28314 0.3581112 1.7629523 0.3906148 -1.0792335 -389.28314 0 485800 -389.28316 -389.28316 0.58741864 0.85120402 1.1994011 -0.28834922 -389.28316 0 485900 -389.28316 -389.28316 0.22515819 0.55701377 -0.05538653 0.17384731 -389.28316 0 486000 -389.28316 -389.28316 0.059774381 0.014457509 0.11756549 0.047300145 -389.28316 0 486100 -389.28316 -389.28316 0.024276932 -0.025443931 0.012857404 0.085417323 -389.28316 0 486200 -389.28316 -389.28316 0.020793675 -0.0054522639 0.027031142 0.040802148 -389.28316 0 486300 -389.28316 -389.28316 -0.077150561 -0.075787839 -0.076375143 -0.0792887 -389.28316 0 486400 -389.28316 -389.28316 0.00024769308 0.00026436565 0.00019660746 0.00028210613 -389.28316 0 486500 -389.28316 -389.28316 8.940359e-05 7.8815849e-05 9.9852799e-05 8.9542122e-05 -389.28316 0 486600 -389.28316 -389.28316 2.1801288e-09 -1.326918e-07 -2.0618988e-08 1.5985118e-07 -389.28316 0 486700 -389.28316 -389.28316 -2.4084339e-09 -2.1485735e-09 -4.7681632e-09 -3.0856497e-10 -389.28316 0 486769 -389.28316 -389.28316 -2.6935987e-11 6.3750206e-09 -4.5657593e-09 -1.8900692e-09 -389.28316 0 Loop time of 0.779144 on 1 procs for 1165 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279363899 -389.283157188 -389.283157188 Force two-norm initial, final = 0.635178 1.08083e-11 Force max component initial, final = 0.582029 7.57415e-12 Final line search alpha, max atom move = 1 7.57415e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65271 | 0.65271 | 0.65271 | 0.0 | 83.77 Neigh | 0.024876 | 0.024876 | 0.024876 | 0.0 | 3.19 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 3.17 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.13 Other | | 0.07566 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 486769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486769 -389.18613 -389.18613 236.05514 38.03789 90.942899 579.18464 -389.18613 0 486800 -389.1906 -389.1906 -0.90059747 -1.433591 -1.9442736 0.6760722 -389.1906 0 486900 -389.1908 -389.1908 0.74819542 1.0970117 0.1664346 0.98113999 -389.1908 0 487000 -389.19081 -389.19081 -0.035076353 0.031176506 0.52014287 -0.65654844 -389.19081 0 487100 -389.19081 -389.19081 -0.18749571 -0.20596604 -0.1978117 -0.15870939 -389.19081 0 487200 -389.19081 -389.19081 0.016668181 0.01653245 0.0038619828 0.029610109 -389.19081 0 487300 -389.19081 -389.19081 -1.098176e-05 -2.2749722e-05 -2.2677009e-05 1.2481453e-05 -389.19081 0 487400 -389.19081 -389.19081 -5.7550399e-06 -4.2476922e-06 -4.3948896e-06 -8.622538e-06 -389.19081 0 487500 -389.19081 -389.19081 2.2284714e-08 1.2782798e-08 -5.2805241e-09 5.9351866e-08 -389.19081 0 487600 -389.19081 -389.19081 1.289532e-08 2.2648355e-08 -1.210688e-09 1.7248292e-08 -389.19081 0 487687 -389.19081 -389.19081 7.6918508e-09 1.8741717e-08 -2.5310584e-09 6.8648938e-09 -389.19081 0 Loop time of 0.661846 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 = -389.186128072 -389.190806786 -389.190806786 Force two-norm initial, final = 0.743773 2.43613e-11 Force max component initial, final = 0.688045 2.22745e-11 Final line search alpha, max atom move = 1 2.22745e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53719 | 0.53719 | 0.53719 | 0.0 | 81.16 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 5.88 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 3.25 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.13 Other | | 0.06317 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487687 -389.13552 -389.13552 126.57025 12.792874 25.22647 341.6914 -389.13552 0 487700 -389.1367 -389.1367 9.0135533 24.846381 5.0941354 -2.8998565 -389.1367 0 487800 -389.13696 -389.13696 -0.53810594 -0.93413755 -0.55368161 -0.12649865 -389.13696 0 487900 -389.13697 -389.13697 0.023868079 -0.022458045 0.034553265 0.059509016 -389.13697 0 488000 -389.13697 -389.13697 0.04836588 0.055050011 0.035810635 0.054236995 -389.13697 0 488100 -389.13697 -389.13697 -0.0048085893 0.020868914 -0.087614929 0.052320248 -389.13697 0 488200 -389.13697 -389.13697 -2.5539499e-05 -0.00015697552 -8.9318428e-06 8.9288866e-05 -389.13697 0 488269 -389.13697 -389.13697 -2.9913973e-05 -1.8323422e-05 -7.8688916e-05 7.2704181e-06 -389.13697 0 Loop time of 0.395499 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135523511 -389.13696883 -389.13696883 Force two-norm initial, final = 0.428919 1.26273e-07 Force max component initial, final = 0.406046 9.35301e-08 Final line search alpha, max atom move = 1 9.35301e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32912 | 0.32912 | 0.32912 | 0.0 | 83.22 Neigh | 0.015058 | 0.015058 | 0.015058 | 0.0 | 3.81 Comm | 0.012695 | 0.012695 | 0.012695 | 0.0 | 3.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.13 Other | | 0.038 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 488269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488269 -389.03242 -389.03242 298.58633 107.89832 105.50411 682.35656 -389.03242 0 488300 -389.03792 -389.03792 73.321411 7.1555358 131.72083 81.087868 -389.03792 0 488400 -389.03835 -389.03835 -16.753806 -31.83482 -12.888494 -5.5381032 -389.03835 0 488500 -389.03837 -389.03837 -0.092342824 0.24053415 -0.49611816 -0.021444465 -389.03837 0 488600 -389.03837 -389.03837 0.073194003 0.11292785 0.0011486388 0.10550552 -389.03837 0 488700 -389.03837 -389.03837 0.0099573921 -0.036175968 0.036294389 0.029753756 -389.03837 0 488800 -389.03837 -389.03837 0.0040527027 0.004808733 0.0070284496 0.00032092544 -389.03837 0 488900 -389.03837 -389.03837 -0.0022249316 -0.0038427798 -0.0016609706 -0.0011710443 -389.03837 0 488966 -389.03837 -389.03837 0.00050605548 0.00021797846 0.00095811236 0.00034207563 -389.03837 0 Loop time of 0.462093 on 1 procs for 697 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 = -389.032419783 -389.038371587 -389.038371587 Force two-norm initial, final = 0.87449 2.14248e-06 Force max component initial, final = 0.811028 1.13939e-06 Final line search alpha, max atom move = 1 1.13939e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38637 | 0.38637 | 0.38637 | 0.0 | 83.61 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 3.64 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.14 Other | | 0.04377 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 488966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488966 -388.9439 -388.9439 371.46652 240.85585 150.35595 723.18775 -388.9439 0 489000 -388.95017 -388.95017 56.499944 74.415345 124.36349 -29.279004 -388.95017 0 489100 -388.95069 -388.95069 1.208556 -1.1678816 -4.0654405 8.85899 -388.95069 0 489200 -388.95075 -388.95075 -0.087758453 -0.14906177 -0.013882637 -0.10033095 -388.95075 0 489300 -388.95075 -388.95075 0.1751308 0.033286031 0.1300717 0.36203467 -388.95075 0 489400 -388.95075 -388.95075 0.0067577659 0.0060276354 0.0080797187 0.0061659436 -388.95075 0 489499 -388.95075 -388.95075 0.00031892256 0.00030149976 0.00035931142 0.0002959565 -388.95075 0 Loop time of 0.433853 on 1 procs for 533 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.943902491 -388.950749268 -388.950749268 Force two-norm initial, final = 0.962041 7.64879e-07 Force max component initial, final = 0.859965 4.27608e-07 Final line search alpha, max atom move = 1 4.27608e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32372 | 0.32372 | 0.32372 | 0.0 | 74.62 Neigh | 0.055757 | 0.055757 | 0.055757 | 0.0 | 12.85 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.51 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.12 Other | | 0.03852 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489499 -388.8757 -388.8757 341.29853 214.95217 143.27465 665.66876 -388.8757 0 489500 -388.8759 -388.8759 -158.60848 -238.57219 -280.91117 43.657907 -388.8759 0 489600 -388.88173 -388.88173 16.400648 26.281349 9.4823253 13.438269 -388.88173 0 489700 -388.88185 -388.88185 0.41656246 0.22821178 0.74917864 0.27229695 -388.88185 0 489800 -388.88186 -388.88186 -0.07132779 -0.090482785 -0.051623413 -0.071877172 -388.88186 0 489900 -388.88186 -388.88186 0.0020708769 0.0015552314 0.0014172893 0.0032401101 -388.88186 0 490000 -388.88186 -388.88186 0.00041307821 5.2269957e-05 -7.769334e-05 0.001264658 -388.88186 0 490100 -388.88186 -388.88186 -1.3662219e-06 1.1770019e-05 -2.8842925e-05 1.297424e-05 -388.88186 0 490200 -388.88186 -388.88186 -2.6015939e-06 -2.4575202e-06 -1.9939752e-06 -3.3532863e-06 -388.88186 0 490259 -388.88186 -388.88186 2.8411822e-08 1.0270776e-07 2.4110098e-07 -2.5857328e-07 -388.88186 0 Loop time of 0.552646 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 = -388.875701955 -388.881855431 -388.881855431 Force two-norm initial, final = 0.879985 4.49171e-10 Force max component initial, final = 0.792099 3.07639e-10 Final line search alpha, max atom move = 1 3.07639e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44373 | 0.44373 | 0.44373 | 0.0 | 80.29 Neigh | 0.038486 | 0.038486 | 0.038486 | 0.0 | 6.96 Comm | 0.018176 | 0.018176 | 0.018176 | 0.0 | 3.29 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.13 Other | | 0.05142 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 113 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 : 490259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490259 -388.82351 -388.82351 235.62831 86.720098 95.244424 524.92042 -388.82351 0 490300 -388.82727 -388.82727 -82.240578 -19.764073 -132.23302 -94.724639 -388.82727 0 490400 -388.82776 -388.82776 2.0933595 -0.79824128 4.886188 2.1921317 -388.82776 0 490500 -388.82777 -388.82777 0.050333994 -0.086778885 0.11851095 0.11926992 -388.82777 0 490600 -388.82777 -388.82777 0.068403285 0.01058115 0.16317639 0.031452312 -388.82777 0 490700 -388.82777 -388.82777 -0.0054184289 -0.016965091 0.011915523 -0.011205719 -388.82777 0 490800 -388.82777 -388.82777 -0.0013341268 0.0051060813 -0.0035856525 -0.0055228092 -388.82777 0 490823 -388.82777 -388.82777 0.00030559948 0.00018340629 0.00018731501 0.00054607714 -388.82777 0 Loop time of 0.388386 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.82351429 -388.827765581 -388.827765581 Force two-norm initial, final = 0.665791 2.50868e-06 Force max component initial, final = 0.625057 6.50124e-07 Final line search alpha, max atom move = 1 6.50124e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31538 | 0.31538 | 0.31538 | 0.0 | 81.20 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 6.08 Comm | 0.012547 | 0.012547 | 0.012547 | 0.0 | 3.23 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.13 Other | | 0.03626 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490823 -388.78419 -388.78419 158.67843 143.85463 49.45304 282.72763 -388.78419 0 490900 -388.78593 -388.78593 50.946668 34.263584 29.07859 89.49783 -388.78593 0 491000 -388.78597 -388.78597 0.62963276 0.80007294 -0.055773193 1.1445985 -388.78597 0 491100 -388.78597 -388.78597 0.54447895 0.8676752 0.31420972 0.45155193 -388.78597 0 491200 -388.78597 -388.78597 0.063746195 -0.06437705 0.35649336 -0.10087772 -388.78597 0 491300 -388.78597 -388.78597 -0.0034698053 -0.0085244378 -0.0036128999 0.0017279218 -388.78597 0 491322 -388.78597 -388.78597 -0.0017891129 0.0021820611 -0.020459811 0.012910411 -388.78597 0 Loop time of 0.377015 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.784191947 -388.785966862 -388.785966862 Force two-norm initial, final = 0.402608 2.90497e-05 Force max component initial, final = 0.336844 2.43871e-05 Final line search alpha, max atom move = 1 2.43871e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30532 | 0.30532 | 0.30532 | 0.0 | 80.98 Neigh | 0.021945 | 0.021945 | 0.021945 | 0.0 | 5.82 Comm | 0.012406 | 0.012406 | 0.012406 | 0.0 | 3.29 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.12 Other | | 0.03679 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 491322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491322 -388.75797 -388.75797 178.78801 263.58757 46.308069 226.4684 -388.75797 0 491400 -388.75931 -388.75931 -0.5641768 -4.2546188 1.133107 1.4289814 -388.75931 0 491500 -388.75934 -388.75934 1.2860013 1.7725356 0.68208622 1.4033822 -388.75934 0 491600 -388.75934 -388.75934 0.30576243 0.38420263 0.22381096 0.30927369 -388.75934 0 491700 -388.75934 -388.75934 -0.054499752 -0.60861986 0.011181107 0.4339395 -388.75934 0 491800 -388.75934 -388.75934 -0.047461672 -0.063534417 -0.030879447 -0.047971154 -388.75934 0 491828 -388.75934 -388.75934 -0.00072446798 -0.00035576665 -0.00099396823 -0.00082366908 -388.75934 0 Loop time of 0.346317 on 1 procs for 506 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 = -388.757967831 -388.759337501 -388.759337501 Force two-norm initial, final = 0.429796 6.86415e-06 Force max component initial, final = 0.314147 1.4333e-06 Final line search alpha, max atom move = 1 1.4333e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28336 | 0.28336 | 0.28336 | 0.0 | 81.82 Neigh | 0.01792 | 0.01792 | 0.01792 | 0.0 | 5.17 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 3.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.13 Other | | 0.03331 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491828 -388.74865 -388.74865 88.047927 166.38321 23.791274 73.969299 -388.74865 0 491900 -388.74891 -388.74891 -0.46233706 -2.4834275 1.0507229 0.045693413 -388.74891 0 492000 -388.74892 -388.74892 -4.8688027e-05 -0.13449788 0.069207449 0.065144369 -388.74892 0 492100 -388.74892 -388.74892 -0.0013762594 0.0053144324 -0.012847042 0.0034038311 -388.74892 0 492200 -388.74892 -388.74892 -0.00088389828 -0.00097025242 -0.0010428179 -0.00063862447 -388.74892 0 492261 -388.74892 -388.74892 -2.1418935e-06 3.9890269e-06 -7.6913329e-06 -2.7233743e-06 -388.74892 0 Loop time of 0.278027 on 1 procs for 433 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 = -388.748649916 -388.748916826 -388.748916826 Force two-norm initial, final = 0.223656 1.77094e-08 Force max component initial, final = 0.198374 9.17243e-09 Final line search alpha, max atom move = 1 9.17243e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23854 | 0.23854 | 0.23854 | 0.0 | 85.80 Neigh | 0.0027981 | 0.0027981 | 0.0027981 | 0.0 | 1.01 Comm | 0.0084996 | 0.0084996 | 0.0084996 | 0.0 | 3.06 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.15 Other | | 0.0277 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 492261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492261 -388.74841 -388.74841 -32.974814 -1.8999001 -23.779412 -73.245131 -388.74841 0 492300 -388.74844 -388.74844 -4.8329757 -6.2814762 -7.5828937 -0.63455729 -388.74844 0 492400 -388.74845 -388.74845 -0.07204013 -0.66684467 0.50453013 -0.053805859 -388.74845 0 492500 -388.74845 -388.74845 0.066894437 -0.015439703 0.088545062 0.12757795 -388.74845 0 492600 -388.74845 -388.74845 -0.0047246918 0.0002883792 -0.013543706 -0.00091874871 -388.74845 0 492700 -388.74845 -388.74845 5.0154666e-07 7.0836969e-06 -1.2699626e-05 7.1205691e-06 -388.74845 0 492800 -388.74845 -388.74845 7.3276217e-09 -5.4872539e-08 -1.779655e-07 2.5482091e-07 -388.74845 0 492900 -388.74845 -388.74845 -1.0334387e-08 -1.911736e-08 -3.9059576e-09 -7.9798425e-09 -388.74845 0 493000 -388.74845 -388.74845 -8.9314806e-09 6.5718015e-08 -7.6124064e-09 -8.490005e-08 -388.74845 0 493047 -388.74845 -388.74845 -3.2499659e-09 -1.1757333e-08 -7.8113797e-09 9.8188155e-09 -388.74845 0 Loop time of 0.538669 on 1 procs for 786 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 = -388.748407413 -388.748453233 -388.748453233 Force two-norm initial, final = 0.0923272 2.55502e-11 Force max component initial, final = 0.0873436 1.4019e-11 Final line search alpha, max atom move = 1 1.4019e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45205 | 0.45205 | 0.45205 | 0.0 | 83.92 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.10 Comm | 0.016919 | 0.016919 | 0.016919 | 0.0 | 3.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05217 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 493047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493047 -388.75837 -388.75837 -159.45759 -194.5939 -70.374935 -213.40394 -388.75837 0 493100 -388.75909 -388.75909 -15.479512 -17.638998 -14.366934 -14.432605 -388.75909 0 493200 -388.75917 -388.75917 -0.33461401 -0.2991895 -0.61630618 -0.088346356 -388.75917 0 493300 -388.75917 -388.75917 -0.38141751 -0.024197748 -1.0606946 -0.059360177 -388.75917 0 493400 -388.75917 -388.75917 3.0285389 2.8588065 2.4100539 3.8167564 -388.75917 0 493500 -388.75917 -388.75917 0.38508103 0.31505859 0.43235152 0.40783299 -388.75917 0 493568 -388.75917 -388.75917 0.013641298 0.014311892 0.013400568 0.013211435 -388.75917 0 Loop time of 0.335354 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 = -388.758372416 -388.759171751 -388.759171751 Force two-norm initial, final = 0.359703 2.95087e-05 Force max component initial, final = 0.254462 1.70627e-05 Final line search alpha, max atom move = 1 1.70627e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28331 | 0.28331 | 0.28331 | 0.0 | 84.48 Neigh | 0.0097842 | 0.0097842 | 0.0097842 | 0.0 | 2.92 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 3.06 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.14 Other | | 0.03147 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 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 : 493568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493568 -388.78579 -388.78579 -224.89806 -263.17747 -86.53079 -324.98592 -388.78579 0 493600 -388.78746 -388.78746 -4.4856456 -7.4600764 -0.70542505 -5.2914353 -388.78746 0 493700 -388.78769 -388.78769 -1.6306885 -3.6495313 -4.5405553 3.2980211 -388.78769 0 493800 -388.78769 -388.78769 -0.51634512 -1.4354663 -0.14928658 0.035717575 -388.78769 0 493900 -388.78769 -388.78769 -0.17275483 0.060707984 -0.56154695 -0.017425528 -388.78769 0 494000 -388.78769 -388.78769 -0.089348632 -0.25497272 -0.055171162 0.042097987 -388.78769 0 494100 -388.78769 -388.78769 -0.029543653 0.014758274 -0.0486493 -0.054739934 -388.78769 0 494200 -388.78769 -388.78769 -0.14823113 -0.14618563 -0.22644469 -0.072063059 -388.78769 0 494300 -388.78769 -388.78769 0.0021574681 0.013937021 -0.028593335 0.021128719 -388.78769 0 494369 -388.78769 -388.78769 0.00033887767 0.00065183655 0.00023407451 0.00013072195 -388.78769 0 Loop time of 0.55048 on 1 procs for 801 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 = -388.785786833 -388.787690808 -388.787690808 Force two-norm initial, final = 0.520714 3.25255e-06 Force max component initial, final = 0.387383 7.76826e-07 Final line search alpha, max atom move = 1 7.76826e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45604 | 0.45604 | 0.45604 | 0.0 | 82.84 Neigh | 0.024569 | 0.024569 | 0.024569 | 0.0 | 4.46 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 3.12 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.14 Other | | 0.05184 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 494369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494369 -388.82942 -388.82942 -187.87412 -135.07934 -82.908969 -345.63405 -388.82942 0 494400 -388.83127 -388.83127 -15.075453 41.94774 -70.022811 -17.151289 -388.83127 0 494500 -388.83148 -388.83148 -0.76614541 -2.1476648 -1.1724727 1.0217012 -388.83148 0 494600 -388.83149 -388.83149 0.39596371 0.58348079 -0.052833142 0.65724347 -388.83149 0 494700 -388.83149 -388.83149 0.28720792 0.41812554 0.16114563 0.2823526 -388.83149 0 494800 -388.83149 -388.83149 0.09049734 0.18963488 0.032746764 0.049110375 -388.83149 0 494883 -388.83149 -388.83149 -0.021133725 0.028303554 -0.043267001 -0.048437727 -388.83149 0 Loop time of 0.341025 on 1 procs for 514 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 = -388.829419366 -388.831487621 -388.831487621 Force two-norm initial, final = 0.47111 8.711e-05 Force max component initial, final = 0.411819 5.77142e-05 Final line search alpha, max atom move = 1 5.77142e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28737 | 0.28737 | 0.28737 | 0.0 | 84.27 Neigh | 0.009949 | 0.009949 | 0.009949 | 0.0 | 2.92 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 3.14 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.15 Other | | 0.0324 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 494883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494883 -388.88374 -388.88374 -183.13472 -80.090347 -90.686475 -378.62734 -388.88374 0 494900 -388.88588 -388.88588 -6.1852891 -5.1968507 -5.4219513 -7.9370651 -388.88588 0 495000 -388.8862 -388.8862 1.589468 3.0025893 2.5449786 -0.77916389 -388.8862 0 495100 -388.88622 -388.88622 0.37069638 0.09442097 0.23215475 0.78551342 -388.88622 0 495200 -388.88622 -388.88622 0.3082921 -0.042961404 0.40768932 0.56014837 -388.88622 0 495300 -388.88622 -388.88622 0.18203556 0.21015573 0.1845931 0.15135786 -388.88622 0 495400 -388.88622 -388.88622 0.1643783 0.19982874 0.22268763 0.070618544 -388.88622 0 495500 -388.88622 -388.88622 0.11688023 0.12258969 0.10914239 0.11890863 -388.88622 0 495600 -388.88622 -388.88622 0.032693707 -0.21857441 -0.13444679 0.45110233 -388.88622 0 495700 -388.88622 -388.88622 0.0014964019 0.00061419551 0.0039638684 -8.8858115e-05 -388.88622 0 495800 -388.88622 -388.88622 0.00011410809 -7.1332889e-05 0.00025194511 0.00016171204 -388.88622 0 495829 -388.88622 -388.88622 -0.00024015192 -0.00062660403 0.00090189354 -0.00099574525 -388.88622 0 Loop time of 0.651244 on 1 procs for 946 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.883736586 -388.886215691 -388.886215691 Force two-norm initial, final = 0.496846 1.76721e-06 Force max component initial, final = 0.450977 1.18608e-06 Final line search alpha, max atom move = 1 1.18608e-06 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53836 | 0.53836 | 0.53836 | 0.0 | 82.67 Neigh | 0.030047 | 0.030047 | 0.030047 | 0.0 | 4.61 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 3.14 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.13 Other | | 0.06135 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495829 -388.94727 -388.94727 -259.29072 -193.99693 -117.90228 -465.97294 -388.94727 0 495900 -388.95098 -388.95098 -0.62783884 0.49940735 0.62781284 -3.0107367 -388.95098 0 496000 -388.95104 -388.95104 -2.7959093 -1.8243647 0.60597676 -7.1693401 -388.95104 0 496100 -388.95104 -388.95104 0.57315369 0.77035808 0.53643935 0.41266364 -388.95104 0 496200 -388.95104 -388.95104 0.018997076 0.27425518 -0.069794136 -0.14746982 -388.95104 0 496300 -388.95104 -388.95104 -0.021164613 -0.015977176 -0.045194209 -0.0023224541 -388.95104 0 496400 -388.95104 -388.95104 0.006374141 0.031061482 0.012367129 -0.024306187 -388.95104 0 496500 -388.95104 -388.95104 0.0037128172 0.0014699712 0.013197903 -0.0035294229 -388.95104 0 496600 -388.95104 -388.95104 -0.028849343 -0.031841681 -0.037360093 -0.017346254 -388.95104 0 496700 -388.95104 -388.95104 -0.00052287553 -0.00069902901 -0.00015109482 -0.00071850276 -388.95104 0 496800 -388.95104 -388.95104 -1.1663411e-05 -2.5976628e-07 -2.9020486e-05 -5.7099805e-06 -388.95104 0 496900 -388.95104 -388.95104 1.8602542e-08 1.6443994e-08 1.7081955e-08 2.2281678e-08 -388.95104 0 497000 -388.95104 -388.95104 -3.1241254e-09 -1.0992491e-08 2.4442204e-09 -8.2410527e-10 -388.95104 0 497022 -388.95104 -388.95104 -1.2753482e-08 -2.7178001e-08 -1.8306584e-09 -9.251786e-09 -388.95104 0 Loop time of 0.812776 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947272059 -388.951039664 -388.951039664 Force two-norm initial, final = 0.645488 3.53649e-11 Force max component initial, final = 0.554836 3.23508e-11 Final line search alpha, max atom move = 1 3.23508e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68049 | 0.68049 | 0.68049 | 0.0 | 83.72 Neigh | 0.028146 | 0.028146 | 0.028146 | 0.0 | 3.46 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 3.10 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.13 Other | | 0.0777 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 497022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497022 -389.02506 -389.02506 -303.78672 -257.23153 -126.55349 -527.57512 -389.02506 0 497100 -389.02971 -389.02971 1.7783396 6.6782744 -3.2508239 1.9075682 -389.02971 0 497200 -389.02977 -389.02977 -1.5008671 -3.2773611 -1.9105335 0.68529319 -389.02977 0 497300 -389.02978 -389.02978 -1.2150666 -1.5203988 0.35255474 -2.4773558 -389.02978 0 497400 -389.02978 -389.02978 -0.038201594 0.065786638 0.069892194 -0.25028361 -389.02978 0 497500 -389.02978 -389.02978 0.059256296 0.12259424 0.17903334 -0.12385869 -389.02978 0 497600 -389.02978 -389.02978 0.023882224 0.038348687 -0.017660768 0.050958754 -389.02978 0 497700 -389.02978 -389.02978 0.014655369 0.009550092 0.0608117 -0.026395685 -389.02978 0 497800 -389.02978 -389.02978 -0.089608459 -0.089570702 -0.10595632 -0.073298358 -389.02978 0 497900 -389.02978 -389.02978 -0.00010486755 0.00035040288 -0.00017615215 -0.00048885338 -389.02978 0 498000 -389.02978 -389.02978 -9.6706125e-06 -4.8068549e-05 -7.2099909e-05 9.1156621e-05 -389.02978 0 498100 -389.02978 -389.02978 -7.3150887e-07 -5.0937513e-07 -6.124171e-07 -1.0727344e-06 -389.02978 0 498200 -389.02978 -389.02978 1.272747e-07 1.6996697e-07 1.3085064e-07 8.1006492e-08 -389.02978 0 498267 -389.02978 -389.02978 -1.5276471e-08 -1.1190531e-08 -3.407883e-08 -5.6005164e-10 -389.02978 0 Loop time of 0.904203 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025056086 -389.029777121 -389.029777121 Force two-norm initial, final = 0.747943 4.49273e-11 Force max component initial, final = 0.627909 4.05379e-11 Final line search alpha, max atom move = 1 4.05379e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75868 | 0.75868 | 0.75868 | 0.0 | 83.91 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 2.87 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 3.13 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.13 Other | | 0.08986 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 71 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498267 -389.11353 -389.11353 -344.93068 -195.7676 -88.603272 -750.42118 -389.11353 0 498300 -389.1202 -389.1202 -9.5838275 -15.679192 1.6020824 -14.674373 -389.1202 0 498400 -389.12097 -389.12097 0.4561978 -0.45334165 -0.65498495 2.47692 -389.12097 0 498500 -389.12098 -389.12098 -0.13325182 -0.67727877 -0.11543106 0.39295438 -389.12098 0 498600 -389.12098 -389.12098 -0.22497651 0.07423207 -1.0183283 0.26916668 -389.12098 0 498700 -389.12098 -389.12098 -0.042596896 -0.31116214 0.34159364 -0.15822219 -389.12098 0 498800 -389.12098 -389.12098 -0.0024373047 0.00096269073 -0.026064973 0.017790368 -389.12098 0 498900 -389.12098 -389.12098 -0.00010831706 0.0004322378 -0.00070152884 -5.5660135e-05 -389.12098 0 498942 -389.12098 -389.12098 -1.7804055e-05 6.6078109e-05 -0.0011149146 0.00099542429 -389.12098 0 Loop time of 0.483123 on 1 procs for 675 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113526394 -389.120981473 -389.120981473 Force two-norm initial, final = 0.959286 1.8129e-06 Force max component initial, final = 0.892711 1.3252e-06 Final line search alpha, max atom move = 1 1.3252e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3919 | 0.3919 | 0.3919 | 0.0 | 81.12 Neigh | 0.029628 | 0.029628 | 0.029628 | 0.0 | 6.13 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 3.21 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.13 Other | | 0.04535 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 498942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498942 -389.21332 -389.21332 -283.28108 -86.608295 -53.598707 -709.63624 -389.21332 0 499000 -389.21944 -389.21944 -19.529878 -5.4869462 -37.315248 -15.78744 -389.21944 0 499100 -389.21974 -389.21974 3.3728319 -0.41864649 2.0205209 8.5166214 -389.21974 0 499200 -389.21975 -389.21975 0.13536788 0.46164388 -0.17251815 0.11697791 -389.21975 0 499300 -389.21975 -389.21975 0.1363648 0.14056013 0.16535231 0.10318197 -389.21975 0 499400 -389.21975 -389.21975 -0.092241582 -0.16305153 0.36961445 -0.48328767 -389.21975 0 499500 -389.21975 -389.21975 -0.023088209 0.013946986 -0.010939352 -0.072272259 -389.21975 0 499557 -389.21975 -389.21975 0.0031356613 -0.04344719 0.068958988 -0.016104814 -389.21975 0 Loop time of 0.426974 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213316451 -389.219746088 -389.219746088 Force two-norm initial, final = 0.886713 0.000106148 Force max component initial, final = 0.843648 8.19325e-05 Final line search alpha, max atom move = 1 8.19325e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34944 | 0.34944 | 0.34944 | 0.0 | 81.84 Neigh | 0.022862 | 0.022862 | 0.022862 | 0.0 | 5.35 Comm | 0.014219 | 0.014219 | 0.014219 | 0.0 | 3.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.13 Other | | 0.03976 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499557 -389.30956 -389.30956 -222.83797 -51.263882 -25.93727 -591.31276 -389.30956 0 499600 -389.31419 -389.31419 -6.048877 -5.784305 -5.8173535 -6.5449724 -389.31419 0 499700 -389.31448 -389.31448 -0.78912348 1.6995104 -4.3070218 0.24014095 -389.31448 0 499800 -389.31449 -389.31449 -1.1214803 -7.248987 0.14495587 3.7395902 -389.31449 0 499900 -389.31449 -389.31449 -0.21948826 -0.3251643 0.20646126 -0.53976173 -389.31449 0 500000 -389.31449 -389.31449 0.097494668 0.12852445 0.13332753 0.030632018 -389.31449 0 500043 -389.31449 -389.31449 0.0042207793 0.008270352 -0.0016848514 0.0060768374 -389.31449 0 Loop time of 0.366389 on 1 procs for 486 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 = -389.309560329 -389.314488322 -389.314488322 Force two-norm initial, final = 0.743203 1.43625e-05 Force max component initial, final = 0.702647 9.82273e-06 Final line search alpha, max atom move = 1 9.82273e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28091 | 0.28091 | 0.28091 | 0.0 | 76.67 Neigh | 0.039751 | 0.039751 | 0.039751 | 0.0 | 10.85 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 3.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03261 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 114 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 : 500043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500043 -389.39048 -389.39048 -198.51292 -96.923253 -51.857786 -446.75772 -389.39048 0 500100 -389.39386 -389.39386 -6.1005963 -8.6373614 -3.8347784 -5.8296491 -389.39386 0 500200 -389.39392 -389.39392 -3.7339868 -5.7541612 -2.364226 -3.0835731 -389.39392 0 500300 -389.39392 -389.39392 -0.12747396 -0.09671322 -0.12057871 -0.16512995 -389.39392 0 500400 -389.39392 -389.39392 -0.014539439 0.014269987 -0.060212678 0.0023243741 -389.39392 0 500446 -389.39392 -389.39392 0.0064553831 0.0047279247 0.0069886023 0.0076496223 -389.39392 0 Loop time of 0.312372 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390480621 -389.39391826 -389.39391826 Force two-norm initial, final = 0.583775 2.09961e-05 Force max component initial, final = 0.530696 9.08805e-06 Final line search alpha, max atom move = 1 9.08805e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24625 | 0.24625 | 0.24625 | 0.0 | 78.83 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 8.52 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 3.29 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.12 Other | | 0.02882 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 73 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500446 -389.44599 -389.44599 -140.28793 -85.77866 -67.59442 -267.49072 -389.44599 0 500500 -389.4477 -389.4477 -8.4388041 15.534515 -5.0854507 -35.765476 -389.4477 0 500600 -389.44773 -389.44773 -1.3673929 -2.6801729 2.0888197 -3.5108254 -389.44773 0 500700 -389.44774 -389.44774 3.2484058 3.5664614 3.4558182 2.7229379 -389.44774 0 500800 -389.44774 -389.44774 -0.030478971 -0.044828998 -0.033493209 -0.013114706 -389.44774 0 500900 -389.44774 -389.44774 -0.00054771226 -0.00018008415 0.00051014376 -0.0019731964 -389.44774 0 501000 -389.44774 -389.44774 -2.1221999e-05 -2.6186272e-05 -2.8520552e-05 -8.9591721e-06 -389.44774 0 501100 -389.44774 -389.44774 2.1291594e-06 -9.9012379e-06 -5.623006e-06 2.1911722e-05 -389.44774 0 501200 -389.44774 -389.44774 -2.8393637e-07 -9.205838e-08 -4.2966723e-07 -3.3008351e-07 -389.44774 0 501258 -389.44774 -389.44774 -1.4327779e-08 -2.6266165e-08 -1.4874717e-08 -1.8424559e-09 -389.44774 0 Loop time of 0.574472 on 1 procs for 812 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445985187 -389.447740972 -389.447740972 Force two-norm initial, final = 0.374164 3.70086e-11 Force max component initial, final = 0.317662 3.11847e-11 Final line search alpha, max atom move = 1 3.11847e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4756 | 0.4756 | 0.4756 | 0.0 | 82.79 Neigh | 0.025166 | 0.025166 | 0.025166 | 0.0 | 4.38 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 3.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.17 Other | | 0.05456 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 501258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501258 -389.4699 -389.4699 -5.1953053 35.873675 -9.3724058 -42.087185 -389.4699 0 501300 -389.47008 -389.47008 -2.1924798 -1.7673443 -2.1965499 -2.6135453 -389.47008 0 501400 -389.47008 -389.47008 -0.91585573 -1.2993334 -0.70502522 -0.74320856 -389.47008 0 501500 -389.47008 -389.47008 -0.4129954 -0.32975245 -0.41661128 -0.49262248 -389.47008 0 501600 -389.47008 -389.47008 -0.28988965 -0.19888567 -0.20760008 -0.46318319 -389.47008 0 501700 -389.47008 -389.47008 -0.27392884 -0.2671281 -0.11840812 -0.4362503 -389.47008 0 501800 -389.47008 -389.47008 -0.019629669 -0.049803054 -0.029469039 0.020383087 -389.47008 0 501900 -389.47008 -389.47008 -0.0025869412 -0.00020835326 -0.0025029017 -0.0050495686 -389.47008 0 502000 -389.47008 -389.47008 -2.120211e-05 4.4790276e-05 -0.00013683551 2.8438908e-05 -389.47008 0 502059 -389.47008 -389.47008 -1.7942675e-07 -1.3195179e-06 3.0844378e-05 -3.006314e-05 -389.47008 0 Loop time of 0.550621 on 1 procs for 801 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 = -389.469899477 -389.470084402 -389.470084402 Force two-norm initial, final = 0.0861912 5.3055e-08 Force max component initial, final = 0.0499709 3.66232e-08 Final line search alpha, max atom move = 1 3.66232e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47761 | 0.47761 | 0.47761 | 0.0 | 86.74 Neigh | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 2.98 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.13 Other | | 0.05516 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 502059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502059 -389.45719 -389.45719 -3.3981985 53.99171 -18.198564 -45.987741 -389.45719 0 502100 -389.45744 -389.45744 -2.4222766 1.6445551 -7.6439668 -1.2674182 -389.45744 0 502200 -389.45745 -389.45745 0.13040665 0.10667184 0.2168768 0.067671311 -389.45745 0 502300 -389.45745 -389.45745 0.34258717 0.30560646 -0.013233083 0.73538813 -389.45745 0 502400 -389.45745 -389.45745 0.18269213 0.42614271 -0.025459994 0.14739368 -389.45745 0 502455 -389.45745 -389.45745 0.013578048 0.015179512 0.016271884 0.0092827489 -389.45745 0 Loop time of 0.274376 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 = -389.457188609 -389.45744578 -389.45744578 Force two-norm initial, final = 0.110521 3.83663e-05 Force max component initial, final = 0.0641052 1.93197e-05 Final line search alpha, max atom move = 1 1.93197e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23387 | 0.23387 | 0.23387 | 0.0 | 85.24 Neigh | 0.0050533 | 0.0050533 | 0.0050533 | 0.0 | 1.84 Comm | 0.0083547 | 0.0083547 | 0.0083547 | 0.0 | 3.04 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.12 Other | | 0.0267 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 502455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502455 -389.41256 -389.41256 94.705049 82.643713 -14.54483 216.01626 -389.41256 0 502500 -389.41403 -389.41403 6.0904776 5.1305693 1.7316564 11.409207 -389.41403 0 502600 -389.41405 -389.41405 0.69510787 -0.30521513 0.33194781 2.0585909 -389.41405 0 502700 -389.41405 -389.41405 0.54360528 0.22268449 0.64420418 0.76392718 -389.41405 0 502800 -389.41405 -389.41405 0.61628459 0.032302563 1.4208387 0.39571255 -389.41405 0 502900 -389.41405 -389.41405 0.15182069 0.20127222 0.1150559 0.13913395 -389.41405 0 503000 -389.41405 -389.41405 0.035089259 -0.042970391 0.088334922 0.059903246 -389.41405 0 503041 -389.41405 -389.41405 -0.0071614086 0.0075255306 -0.015597918 -0.013411838 -389.41405 0 Loop time of 0.403594 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 = -389.412558646 -389.414054032 -389.414054032 Force two-norm initial, final = 0.316436 3.13677e-05 Force max component initial, final = 0.256477 1.85226e-05 Final line search alpha, max atom move = 1 1.85226e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33674 | 0.33674 | 0.33674 | 0.0 | 83.43 Neigh | 0.015938 | 0.015938 | 0.015938 | 0.0 | 3.95 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 3.08 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.13 Other | | 0.03781 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 503041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503041 -389.34335 -389.34335 164.78689 65.077459 37.789101 391.4941 -389.34335 0 503100 -389.34617 -389.34617 -18.722436 -10.584046 -40.721157 -4.8621036 -389.34617 0 503200 -389.34621 -389.34621 2.7510471 2.684725 3.1219053 2.4465109 -389.34621 0 503300 -389.34621 -389.34621 -0.1575197 -0.12552831 -0.18220639 -0.16482439 -389.34621 0 503400 -389.34621 -389.34621 0.048716774 0.05512257 0.051475892 0.03955186 -389.34621 0 503465 -389.34621 -389.34621 0.0059015143 0.061053708 -0.0020415888 -0.041307576 -389.34621 0 Loop time of 0.315371 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34334627 -389.346213585 -389.346213585 Force two-norm initial, final = 0.517321 8.79367e-05 Force max component initial, final = 0.464879 7.252e-05 Final line search alpha, max atom move = 1 7.252e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25649 | 0.25649 | 0.25649 | 0.0 | 81.33 Neigh | 0.018031 | 0.018031 | 0.018031 | 0.0 | 5.72 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 3.25 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.12 Other | | 0.03015 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 503465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503465 -389.25825 -389.25825 197.07788 34.890948 56.985003 499.35769 -389.25825 0 503500 -389.26198 -389.26198 29.563494 47.646958 10.573035 30.470488 -389.26198 0 503600 -389.26212 -389.26212 -0.17122013 0.16012097 -0.20256539 -0.47121596 -389.26212 0 503700 -389.26212 -389.26212 0.081182438 0.086815309 -0.085697025 0.24242903 -389.26212 0 503800 -389.26212 -389.26212 0.089493804 0.054075941 0.095123688 0.11928178 -389.26212 0 503900 -389.26212 -389.26212 0.045084399 0.035880983 0.0015418695 0.097830345 -389.26212 0 504000 -389.26212 -389.26212 -0.00048605973 -0.0027434691 0.0054723552 -0.0041870653 -389.26212 0 504100 -389.26212 -389.26212 -4.1366011e-05 -7.9242979e-05 -0.000282169 0.00023731394 -389.26212 0 504171 -389.26212 -389.26212 -1.0415076e-08 4.6251482e-07 -4.8060539e-07 -1.3154663e-08 -389.26212 0 Loop time of 0.51123 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 = linesearch alpha is zero Energy initial, next-to-last, final = -389.258250936 -389.262123146 -389.262123146 Force two-norm initial, final = 0.643125 6.14874e-09 Force max component initial, final = 0.593093 1.18688e-09 Final line search alpha, max atom move = 0.5 5.93442e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42202 | 0.42202 | 0.42202 | 0.0 | 82.55 Neigh | 0.022633 | 0.022633 | 0.022633 | 0.0 | 4.43 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 3.17 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.13 Other | | 0.04955 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 504171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504171 -389.16629 -389.16629 230.18024 45.292857 74.988367 570.2595 -389.16629 0 504200 -389.17054 -389.17054 68.778997 87.282113 5.2147884 113.84009 -389.17054 0 504300 -389.17081 -389.17081 -0.12694559 -4.5809158 -0.29218853 4.4922676 -389.17081 0 504400 -389.17082 -389.17082 -0.27271172 -0.25875202 -0.25698452 -0.30239862 -389.17082 0 504500 -389.17082 -389.17082 -0.16461971 -0.14173686 -0.19384735 -0.15827492 -389.17082 0 504600 -389.17082 -389.17082 0.0037547493 -0.0031292404 0.0071548071 0.0072386813 -389.17082 0 504628 -389.17082 -389.17082 0.034137408 0.041901368 0.034125363 0.026385494 -389.17082 0 Loop time of 0.333426 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166291361 -389.170820181 -389.170820181 Force two-norm initial, final = 0.729007 8.61461e-05 Force max component initial, final = 0.677496 4.98038e-05 Final line search alpha, max atom move = 1 4.98038e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26431 | 0.26431 | 0.26431 | 0.0 | 79.27 Neigh | 0.026943 | 0.026943 | 0.026943 | 0.0 | 8.08 Comm | 0.01104 | 0.01104 | 0.01104 | 0.0 | 3.31 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.03064 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 504628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504628 -389.07625 -389.07625 270.48029 111.05762 102.3124 598.07086 -389.07625 0 504700 -389.08096 -389.08096 0.91391789 -35.513881 47.096987 -8.8413523 -389.08096 0 504800 -389.08108 -389.08108 0.35520496 0.96710632 0.12598084 -0.027472274 -389.08108 0 504900 -389.08108 -389.08108 -0.22473955 -0.45958477 -0.2766295 0.061995622 -389.08108 0 505000 -389.08108 -389.08108 -0.38935043 -0.4905055 -0.30520229 -0.3723435 -389.08108 0 505100 -389.08108 -389.08108 7.2741858e-05 -0.00052775812 0.0017778402 -0.0010318565 -389.08108 0 505200 -389.08108 -389.08108 4.0980804e-06 -1.492907e-06 2.9443359e-05 -1.5656211e-05 -389.08108 0 505300 -389.08108 -389.08108 4.1248674e-07 1.392238e-06 -1.7487035e-07 2.0092543e-08 -389.08108 0 505400 -389.08108 -389.08108 2.0801932e-08 2.4799468e-08 -1.3629159e-07 1.7389792e-07 -389.08108 0 505500 -389.08108 -389.08108 1.0349549e-09 1.2610242e-09 1.2724715e-10 1.7165934e-09 -389.08108 0 505541 -389.08108 -389.08108 -8.3192715e-09 -1.981094e-08 -4.2641917e-09 -8.8268225e-10 -389.08108 0 Loop time of 0.602472 on 1 procs for 913 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 = -389.076245798 -389.081078001 -389.081078001 Force two-norm initial, final = 0.772934 2.47606e-11 Force max component initial, final = 0.710785 2.35555e-11 Final line search alpha, max atom move = 1 2.35555e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50459 | 0.50459 | 0.50459 | 0.0 | 83.75 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 3.75 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 3.08 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.13 Other | | 0.0558 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 505541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505541 -388.99742 -388.99742 301.70561 189.10621 120.38585 595.62478 -388.99742 0 505600 -389.00207 -389.00207 1.1059136 -4.4522385 6.5784872 1.191492 -389.00207 0 505700 -389.00222 -389.00222 2.7630378 2.7265977 3.1516914 2.4108243 -389.00222 0 505800 -389.00222 -389.00222 0.24248483 0.18137246 0.25539818 0.29068386 -389.00222 0 505900 -389.00222 -389.00222 0.078438019 0.075849321 0.089067112 0.070397624 -389.00222 0 506000 -389.00222 -389.00222 -0.015587656 -0.022464191 -0.010453096 -0.013845682 -389.00222 0 506100 -389.00222 -389.00222 -4.8021474e-05 -4.856506e-05 -5.1236319e-05 -4.4263043e-05 -389.00222 0 506200 -389.00222 -389.00222 -3.2483077e-06 5.3076203e-06 -2.0001726e-05 4.949183e-06 -389.00222 0 506201 -389.00222 -389.00222 2.8464032e-05 3.4981117e-05 1.7609336e-05 3.2801643e-05 -389.00222 0 Loop time of 0.470415 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 = -388.997415635 -389.002221146 -389.002221146 Force two-norm initial, final = 0.790343 6.08155e-08 Force max component initial, final = 0.708192 4.16111e-08 Final line search alpha, max atom move = 1 4.16111e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37869 | 0.37869 | 0.37869 | 0.0 | 80.50 Neigh | 0.032642 | 0.032642 | 0.032642 | 0.0 | 6.94 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 3.25 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.0431 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 100 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 : 506201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506201 -388.93556 -388.93556 252.78237 131.46295 105.70467 521.1795 -388.93556 0 506300 -388.93922 -388.93922 15.022308 14.022525 19.932774 11.111624 -388.93922 0 506400 -388.93926 -388.93926 -0.23474067 -1.9237625 -0.42585311 1.6453936 -388.93926 0 506500 -388.93926 -388.93926 -0.079532286 0.066160018 -0.12244322 -0.18231366 -388.93926 0 506600 -388.93926 -388.93926 -0.00039910328 0.0008888809 -0.0037856659 0.0016994752 -388.93926 0 506700 -388.93926 -388.93926 2.6967896e-06 0.00012471243 -7.3631265e-05 -4.2990801e-05 -388.93926 0 506800 -388.93926 -388.93926 1.6485224e-06 7.3769215e-06 -6.5423998e-06 4.1110454e-06 -388.93926 0 506900 -388.93926 -388.93926 -1.2694221e-06 5.9086153e-07 -2.7923602e-06 -1.6067678e-06 -388.93926 0 507000 -388.93926 -388.93926 6.0679114e-08 8.3242549e-08 1.9060507e-07 -9.1810278e-08 -388.93926 0 507100 -388.93926 -388.93926 -9.3200144e-10 -2.9843483e-09 1.3749474e-10 5.0849268e-11 -388.93926 0 507150 -388.93926 -388.93926 -6.8742027e-10 1.3494266e-09 -9.7554572e-10 -2.4361417e-09 -388.93926 0 Loop time of 0.660069 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 = -388.935564342 -388.939256697 -388.939256697 Force two-norm initial, final = 0.677719 3.86351e-12 Force max component initial, final = 0.62001 2.89775e-12 Final line search alpha, max atom move = 1 2.89775e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54701 | 0.54701 | 0.54701 | 0.0 | 82.87 Neigh | 0.029593 | 0.029593 | 0.029593 | 0.0 | 4.48 Comm | 0.020665 | 0.020665 | 0.020665 | 0.0 | 3.13 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.13 Other | | 0.06177 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 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 : 507150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507150 -388.88635 -388.88635 151.48578 4.3565037 56.688905 393.41194 -388.88635 0 507200 -388.88849 -388.88849 7.8090074 -19.861851 24.107102 19.181771 -388.88849 0 507300 -388.88863 -388.88863 0.097128564 0.57242969 0.12538078 -0.40642478 -388.88863 0 507400 -388.88863 -388.88863 0.69510534 0.0024521453 1.0584062 1.0244576 -388.88863 0 507500 -388.88863 -388.88863 0.69976698 0.851673 -0.078700218 1.3263282 -388.88863 0 507600 -388.88864 -388.88864 -0.11256954 -0.23254687 -0.010211841 -0.094949903 -388.88864 0 507700 -388.88864 -388.88864 -0.027720961 -0.043363261 -0.020656141 -0.019143482 -388.88864 0 507800 -388.88864 -388.88864 -0.07733421 -0.11398325 -0.095572353 -0.022447024 -388.88864 0 507900 -388.88864 -388.88864 -0.0038786739 0.0017666094 -0.0045053906 -0.0088972405 -388.88864 0 508000 -388.88864 -388.88864 -0.006141762 -0.007077116 -0.0022342336 -0.0091139365 -388.88864 0 508030 -388.88864 -388.88864 -1.8405818e-05 -1.0406243e-05 5.64925e-05 -0.00010130371 -388.88864 0 Loop time of 0.614524 on 1 procs for 880 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886350694 -388.88863511 -388.88863511 Force two-norm initial, final = 0.491528 8.59302e-07 Force max component initial, final = 0.468241 2.17657e-07 Final line search alpha, max atom move = 1 2.17657e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50691 | 0.50691 | 0.50691 | 0.0 | 82.49 Neigh | 0.03024 | 0.03024 | 0.03024 | 0.0 | 4.92 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.13 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.13 Other | | 0.05719 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 508030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508030 -388.85085 -388.85085 173.57344 114.53059 48.130434 358.0593 -388.85085 0 508100 -388.85276 -388.85276 -101.37803 -166.9331 -62.303984 -74.897004 -388.85276 0 508200 -388.85291 -388.85291 -1.4838052 -2.420746 -0.29011767 -1.7405519 -388.85291 0 508300 -388.85292 -388.85292 0.11084071 -0.015130979 0.14013693 0.20751618 -388.85292 0 508400 -388.85292 -388.85292 -0.013180644 -0.007788542 0.0019556775 -0.033709067 -388.85292 0 508500 -388.85292 -388.85292 0.00094491446 0.00070331946 0.0028571989 -0.00072577495 -388.85292 0 508525 -388.85292 -388.85292 1.3025154e-05 0.00038426855 7.8213483e-05 -0.00042340657 -388.85292 0 Loop time of 0.359345 on 1 procs for 495 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850854743 -388.85291787 -388.85291787 Force two-norm initial, final = 0.464296 1.95277e-06 Force max component initial, final = 0.426327 5.04078e-07 Final line search alpha, max atom move = 1 5.04078e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28781 | 0.28781 | 0.28781 | 0.0 | 80.09 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 7.33 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 3.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.13 Other | | 0.03307 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508525 -388.83375 -388.83375 144.03358 265.14158 14.278761 152.6804 -388.83375 0 508600 -388.83441 -388.83441 -20.419878 -14.863003 -26.54648 -19.850149 -388.83441 0 508700 -388.83442 -388.83442 -0.16368601 0.083949577 -0.018707344 -0.55630027 -388.83442 0 508800 -388.83442 -388.83442 -0.14914574 -0.56247381 0.51928058 -0.40424399 -388.83442 0 508900 -388.83442 -388.83442 -0.10364694 -0.10598052 -0.11410323 -0.090857057 -388.83442 0 509000 -388.83442 -388.83442 -0.053131979 -0.044955564 -0.054831897 -0.059608475 -388.83442 0 509100 -388.83442 -388.83442 -0.00055528814 -0.00048775046 -0.00076705804 -0.00041105593 -388.83442 0 509200 -388.83442 -388.83442 -0.0002777433 -0.00075583182 -0.0001471704 6.9772336e-05 -388.83442 0 509300 -388.83442 -388.83442 -1.401172e-06 -1.4261274e-06 -1.4677275e-06 -1.3096612e-06 -388.83442 0 509400 -388.83442 -388.83442 2.217925e-08 -2.1193869e-08 8.3010212e-08 4.7214068e-09 -388.83442 0 509500 -388.83442 -388.83442 -5.3810823e-09 -1.0230233e-08 6.3290556e-09 -1.224207e-08 -388.83442 0 509541 -388.83442 -388.83442 1.3822214e-09 4.9128508e-10 1.2986561e-09 2.356723e-09 -388.83442 0 Loop time of 0.704778 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833751215 -388.834424776 -388.834424776 Force two-norm initial, final = 0.372763 4.67317e-12 Force max component initial, final = 0.315836 2.80776e-12 Final line search alpha, max atom move = 1 2.80776e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60632 | 0.60632 | 0.60632 | 0.0 | 86.03 Neigh | 0.0044148 | 0.0044148 | 0.0044148 | 0.0 | 0.63 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 3.04 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.14 Other | | 0.07149 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 509541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509541 -388.82991 -388.82991 -4.6582097 20.620931 -10.774815 -23.820746 -388.82991 0 509600 -388.82992 -388.82992 -0.088032555 -0.069871867 -0.060866205 -0.13335959 -388.82992 0 509700 -388.82992 -388.82992 0.0052904783 -0.04354842 0.053316586 0.0061032695 -388.82992 0 509800 -388.82992 -388.82992 0.0052113975 0.0061058019 0.0046711269 0.0048572639 -388.82992 0 509900 -388.82992 -388.82992 0.00013099356 0.00013390431 0.00013838748 0.00012068889 -388.82992 0 510000 -388.82992 -388.82992 9.7215968e-07 1.6951947e-06 1.3802785e-06 -1.5899417e-07 -388.82992 0 510046 -388.82992 -388.82992 1.9151857e-08 2.2309076e-08 2.0964332e-08 1.4182163e-08 -388.82992 0 Loop time of 0.365268 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829905089 -388.829918259 -388.829918259 Force two-norm initial, final = 0.0418872 4.28471e-11 Force max component initial, final = 0.0283829 2.65805e-11 Final line search alpha, max atom move = 1 2.65805e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31368 | 0.31368 | 0.31368 | 0.0 | 85.88 Neigh | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.49 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 3.09 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.14 Other | | 0.03789 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 510046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510046 -388.83501 -388.83501 -84.005602 -69.745147 -33.228068 -149.04359 -388.83501 0 510100 -388.83524 -388.83524 1.3714898 -0.33408285 5.3901283 -0.94157612 -388.83524 0 510200 -388.83525 -388.83525 2.8800456 4.1232023 1.9063635 2.610571 -388.83525 0 510300 -388.83525 -388.83525 -0.56406026 -1.7364364 0.31680964 -0.27255402 -388.83525 0 510400 -388.83525 -388.83525 -0.35566214 -1.1134519 0.1672415 -0.12077604 -388.83525 0 510500 -388.83525 -388.83525 0.0020682866 -6.4553746e-05 0.0049666357 0.0013027779 -388.83525 0 510600 -388.83525 -388.83525 0.0031611173 -0.0098263166 -0.0032761478 0.022585816 -388.83525 0 510700 -388.83525 -388.83525 5.9925335e-05 0.00011230592 -5.258934e-06 7.2729019e-05 -388.83525 0 510776 -388.83525 -388.83525 -2.1681676e-05 -4.0810826e-05 -3.6302947e-06 -2.0603909e-05 -388.83525 0 Loop time of 0.519203 on 1 procs for 730 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835007118 -388.835247335 -388.835247335 Force two-norm initial, final = 0.202985 1.73968e-07 Force max component initial, final = 0.177588 4.86217e-08 Final line search alpha, max atom move = 1 4.86217e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44035 | 0.44035 | 0.44035 | 0.0 | 84.81 Neigh | 0.0092599 | 0.0092599 | 0.0092599 | 0.0 | 1.78 Comm | 0.016082 | 0.016082 | 0.016082 | 0.0 | 3.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.0527 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 510776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510776 -388.85519 -388.85519 -193.45461 -247.68117 -54.938674 -277.74397 -388.85519 0 510800 -388.85614 -388.85614 -4.6890994 -5.0318441 -4.8550769 -4.1803772 -388.85614 0 510900 -388.85628 -388.85628 1.6555267 3.2014922 3.8911859 -2.1260979 -388.85628 0 511000 -388.85628 -388.85628 0.10009904 0.52962206 0.13863268 -0.36795762 -388.85628 0 511100 -388.85628 -388.85628 0.011351142 -0.012530776 0.11085688 -0.064272676 -388.85628 0 511200 -388.85628 -388.85628 0.0063949174 0.0063505726 0.0082862775 0.004547902 -388.85628 0 511300 -388.85628 -388.85628 -1.5728804e-05 4.3083095e-05 -0.00021149548 0.00012122597 -388.85628 0 511400 -388.85628 -388.85628 1.4622914e-07 1.2556305e-05 -4.4138508e-06 -7.7037665e-06 -388.85628 0 511500 -388.85628 -388.85628 1.1197906e-06 9.7607393e-07 1.3465489e-06 1.0367489e-06 -388.85628 0 511600 -388.85628 -388.85628 1.3099505e-09 2.0382004e-09 2.481595e-09 -5.8994398e-10 -388.85628 0 511700 -388.85628 -388.85628 -3.9418267e-09 -7.9005317e-09 -7.4923987e-09 3.5674501e-09 -388.85628 0 511704 -388.85628 -388.85628 1.3074519e-10 -1.4727129e-09 -5.7577526e-09 7.622701e-09 -388.85628 0 Loop time of 0.651806 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.855185115 -388.856284958 -388.856284958 Force two-norm initial, final = 0.456738 1.31966e-11 Force max component initial, final = 0.330882 9.08024e-12 Final line search alpha, max atom move = 1 9.08024e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55051 | 0.55051 | 0.55051 | 0.0 | 84.46 Neigh | 0.016069 | 0.016069 | 0.016069 | 0.0 | 2.47 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 3.07 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.13 Other | | 0.06417 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 511704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511704 -388.89154 -388.89154 -142.69047 -100.05867 -53.991304 -274.02145 -388.89154 0 511800 -388.89266 -388.89266 -2.082838 -1.6627272 -2.6103147 -1.9754721 -388.89266 0 511900 -388.89267 -388.89267 0.0964034 0.0075896245 0.28418416 -0.002563588 -388.89267 0 512000 -388.89267 -388.89267 0.065584666 -0.49769957 0.28866385 0.40578972 -388.89267 0 512100 -388.89267 -388.89267 0.0009784144 0.0074615752 -0.013012398 0.0084860658 -388.89267 0 512200 -388.89267 -388.89267 -0.00024894851 -0.00047464008 0.00042781869 -0.00070002415 -388.89267 0 512300 -388.89267 -388.89267 -8.561812e-06 -6.989371e-06 -1.6624398e-05 -2.0716673e-06 -388.89267 0 512315 -388.89267 -388.89267 -6.7774449e-07 -3.3822581e-06 3.5944727e-07 9.8957741e-07 -388.89267 0 Loop time of 0.404545 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.891541109 -388.892668306 -388.892668306 Force two-norm initial, final = 0.367435 5.14699e-09 Force max component initial, final = 0.326341 4.02737e-09 Final line search alpha, max atom move = 1 4.02737e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34121 | 0.34121 | 0.34121 | 0.0 | 84.34 Neigh | 0.011701 | 0.011701 | 0.011701 | 0.0 | 2.89 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 3.07 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.03855 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 512315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512315 -388.93848 -388.93848 -125.86666 -14.558154 -63.764974 -299.27684 -388.93848 0 512400 -388.9399 -388.9399 -0.52704437 0.39994737 0.44595331 -2.4270338 -388.9399 0 512500 -388.93991 -388.93991 -1.203514 -0.054212914 -1.2481307 -2.3081985 -388.93991 0 512600 -388.93991 -388.93991 -0.5137923 -0.32219979 -1.068328 -0.15084916 -388.93991 0 512700 -388.93991 -388.93991 -0.015553596 -0.028376703 -0.011015617 -0.0072684694 -388.93991 0 512800 -388.93991 -388.93991 0.00042807496 0.00085263426 0.00070786048 -0.00027626986 -388.93991 0 512893 -388.93991 -388.93991 4.9845982e-05 -2.3377145e-05 5.416036e-05 0.00011875473 -388.93991 0 Loop time of 0.430298 on 1 procs for 578 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 = -388.938477932 -388.939909261 -388.939909261 Force two-norm initial, final = 0.383874 1.89297e-07 Force max component initial, final = 0.356334 1.41406e-07 Final line search alpha, max atom move = 1 1.41406e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35773 | 0.35773 | 0.35773 | 0.0 | 83.13 Neigh | 0.01584 | 0.01584 | 0.01584 | 0.0 | 3.68 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 3.20 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.13 Other | | 0.04232 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 512893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512893 -388.99377 -388.99377 -214.90867 -145.46104 -107.25656 -392.0084 -388.99377 0 512900 -388.99558 -388.99558 -31.484573 -18.752308 -13.165357 -62.536055 -388.99558 0 513000 -388.99628 -388.99628 0.34432145 -1.2008041 2.9167954 -0.68302695 -388.99628 0 513100 -388.99628 -388.99628 0.2226861 0.45861615 0.14860168 0.060840464 -388.99628 0 513200 -388.99628 -388.99628 0.13770584 0.11497361 0.14594917 0.15219473 -388.99628 0 513300 -388.99628 -388.99628 -0.0025827923 0.00077861657 -0.0022553514 -0.006271642 -388.99628 0 513400 -388.99628 -388.99628 0.00033802659 0.00035935961 0.00036330249 0.00029141766 -388.99628 0 513415 -388.99628 -388.99628 0.00010970875 0.00040533338 -0.00014756738 7.1360265e-05 -388.99628 0 Loop time of 0.368505 on 1 procs for 522 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 = -388.993773497 -388.996282293 -388.996282293 Force two-norm initial, final = 0.537992 5.25727e-07 Force max component initial, final = 0.466648 4.82393e-07 Final line search alpha, max atom move = 1 4.82393e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29875 | 0.29875 | 0.29875 | 0.0 | 81.07 Neigh | 0.02242 | 0.02242 | 0.02242 | 0.0 | 6.08 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 3.38 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03431 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513415 -389.06156 -389.06156 -272.75833 -222.04949 -136.05842 -460.16708 -389.06156 0 513500 -389.06501 -389.06501 -4.1168822 -7.523734 -16.626166 11.799254 -389.06501 0 513600 -389.06506 -389.06506 0.83680568 0.9003948 0.74448331 0.86553892 -389.06506 0 513700 -389.06506 -389.06506 0.22776358 -0.30995143 -1.0368563 2.0300984 -389.06506 0 513800 -389.06506 -389.06506 0.024844635 0.37312213 0.09671835 -0.39530658 -389.06506 0 513900 -389.06506 -389.06506 0.0014489492 -0.0036600983 -0.016066838 0.024073784 -389.06506 0 513941 -389.06506 -389.06506 5.8475009e-05 -5.168869e-05 -0.00055733058 0.0007844443 -389.06506 0 Loop time of 0.394659 on 1 procs for 526 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 = -389.061560997 -389.065055754 -389.065055754 Force two-norm initial, final = 0.658092 2.70981e-06 Force max component initial, final = 0.547598 9.33403e-07 Final line search alpha, max atom move = 1 9.33403e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31294 | 0.31294 | 0.31294 | 0.0 | 79.30 Neigh | 0.031751 | 0.031751 | 0.031751 | 0.0 | 8.05 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 3.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.03627 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513941 -389.13827 -389.13827 -285.91523 -172.64892 -127.65586 -557.44091 -389.13827 0 514000 -389.14309 -389.14309 -20.633925 -16.869311 -35.758442 -9.2740207 -389.14309 0 514100 -389.14325 -389.14325 0.67990095 0.9907247 0.80619173 0.24278641 -389.14325 0 514200 -389.14326 -389.14326 0.23893507 -0.27909117 -0.47540113 1.4712975 -389.14326 0 514300 -389.14326 -389.14326 0.057153896 0.062475802 0.078003452 0.030982433 -389.14326 0 514400 -389.14326 -389.14326 0.31323303 0.40257367 0.26655076 0.27057465 -389.14326 0 514500 -389.14326 -389.14326 5.4519527e-05 8.922064e-05 -1.3723572e-05 8.8061512e-05 -389.14326 0 514600 -389.14326 -389.14326 0.00022003358 0.00024869436 0.00022140472 0.00019000166 -389.14326 0 514700 -389.14326 -389.14326 1.8063445e-07 8.5991117e-08 1.9223665e-07 2.6367559e-07 -389.14326 0 514800 -389.14326 -389.14326 -4.8862923e-08 -2.1355064e-08 -1.5148332e-07 2.6249618e-08 -389.14326 0 514861 -389.14326 -389.14326 -3.4057617e-09 -1.1615995e-09 -3.3001692e-09 -5.7555164e-09 -389.14326 0 Loop time of 0.657292 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138269428 -389.143259754 -389.143259754 Force two-norm initial, final = 0.741162 8.75613e-12 Force max component initial, final = 0.663085 6.84677e-12 Final line search alpha, max atom move = 1 6.84677e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53967 | 0.53967 | 0.53967 | 0.0 | 82.10 Neigh | 0.032214 | 0.032214 | 0.032214 | 0.0 | 4.90 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 3.22 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.13 Other | | 0.06319 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 514861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514861 -389.22365 -389.22365 -304.60134 -119.3136 -100.65702 -693.8334 -389.22365 0 514900 -389.22898 -389.22898 -7.5141455 -4.4609028 -4.7201298 -13.361404 -389.22898 0 515000 -389.22952 -389.22952 -6.9186804 -17.263758 -17.648088 14.155805 -389.22952 0 515100 -389.22953 -389.22953 4.6471791 3.1005451 6.3331933 4.507799 -389.22953 0 515200 -389.22953 -389.22953 -0.016122143 3.7100638e-05 -0.030600993 -0.017802537 -389.22953 0 515300 -389.22953 -389.22953 0.00013376747 0.0057139564 -0.0020045685 -0.0033080854 -389.22953 0 515368 -389.22953 -389.22953 -5.925041e-05 -5.3497885e-05 -5.9869328e-05 -6.4384017e-05 -389.22953 0 Loop time of 0.400908 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223653166 -389.229533408 -389.229533408 Force two-norm initial, final = 0.875124 1.89765e-07 Force max component initial, final = 0.824895 7.65613e-08 Final line search alpha, max atom move = 1 7.65613e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29536 | 0.29536 | 0.29536 | 0.0 | 73.67 Neigh | 0.056123 | 0.056123 | 0.056123 | 0.0 | 14.00 Comm | 0.014328 | 0.014328 | 0.014328 | 0.0 | 3.57 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.03455 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 154 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 : 515368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515368 -389.30932 -389.30932 -240.18519 -67.604584 -75.755183 -577.1958 -389.30932 0 515400 -389.31336 -389.31336 -14.312584 -13.017935 -16.181565 -13.738253 -389.31336 0 515500 -389.31373 -389.31373 1.8633204 3.3495032 0.27173996 1.968718 -389.31373 0 515600 -389.31373 -389.31373 1.1026878 0.7125618 1.1345486 1.460953 -389.31373 0 515700 -389.31373 -389.31373 0.34765554 0.19298835 0.39412826 0.45585001 -389.31373 0 515800 -389.31373 -389.31373 -0.014210749 -3.1669506e-05 -0.018399114 -0.024201462 -389.31373 0 515881 -389.31373 -389.31373 -0.0030448452 -0.02126922 0.011195584 0.00093910062 -389.31373 0 Loop time of 0.359646 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 = -389.309319203 -389.313734233 -389.313734233 Force two-norm initial, final = 0.728386 3.58712e-05 Force max component initial, final = 0.685881 2.52618e-05 Final line search alpha, max atom move = 1 2.52618e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28954 | 0.28954 | 0.28954 | 0.0 | 80.51 Neigh | 0.024036 | 0.024036 | 0.024036 | 0.0 | 6.68 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 3.33 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.13 Other | | 0.03356 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 515881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515881 -389.38196 -389.38196 -173.06052 -60.651092 -41.161119 -417.36935 -389.38196 0 515900 -389.38452 -389.38452 6.2405521 8.434019 12.071208 -1.7835705 -389.38452 0 516000 -389.38481 -389.38481 3.0642819 2.5476919 1.8693295 4.7758244 -389.38481 0 516100 -389.38482 -389.38482 -0.064980273 -0.074526592 -0.060510789 -0.059903438 -389.38482 0 516200 -389.38482 -389.38482 -0.0066286674 -0.089072884 -0.11834124 0.18752812 -389.38482 0 516300 -389.38482 -389.38482 7.5848635e-05 6.5714314e-05 7.9230063e-05 8.2601528e-05 -389.38482 0 516400 -389.38482 -389.38482 3.8171804e-06 1.4924201e-05 -1.0506736e-05 7.0340764e-06 -389.38482 0 516500 -389.38482 -389.38482 2.2650796e-07 3.3139091e-07 1.5947199e-07 1.8866097e-07 -389.38482 0 516600 -389.38482 -389.38482 -1.4873738e-09 -4.1393759e-09 -1.2391198e-09 9.1637438e-10 -389.38482 0 516639 -389.38482 -389.38482 4.6813768e-09 6.9329052e-09 -2.3077665e-09 9.4189918e-09 -389.38482 0 Loop time of 0.527053 on 1 procs for 758 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 = -389.381961142 -389.384823876 -389.384823876 Force two-norm initial, final = 0.535434 1.6173e-11 Force max component initial, final = 0.495781 1.119e-11 Final line search alpha, max atom move = 1 1.119e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43083 | 0.43083 | 0.43083 | 0.0 | 81.74 Neigh | 0.028984 | 0.028984 | 0.028984 | 0.0 | 5.50 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 3.21 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.13 Other | | 0.04952 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516639 -389.43245 -389.43245 -78.05615 -27.479476 13.218106 -219.90708 -389.43245 0 516700 -389.43374 -389.43374 -0.50913779 -1.3599631 0.34316153 -0.51061185 -389.43374 0 516800 -389.43376 -389.43376 -1.1766251 -1.3640085 -1.2323126 -0.9335542 -389.43376 0 516900 -389.43376 -389.43376 -0.07259713 -0.026950647 -0.061524703 -0.12931604 -389.43376 0 517000 -389.43376 -389.43376 -0.16161437 -0.16322954 -0.13132751 -0.19028606 -389.43376 0 517100 -389.43376 -389.43376 0.0035699403 -0.037451344 0.0053494659 0.042811699 -389.43376 0 517200 -389.43376 -389.43376 0.00056544372 0.00075460955 0.00057610711 0.00036561449 -389.43376 0 517272 -389.43376 -389.43376 2.1759676e-06 5.6283533e-06 -1.0349004e-05 1.1248553e-05 -389.43376 0 Loop time of 0.435547 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 = -389.432446624 -389.433759282 -389.433759282 Force two-norm initial, final = 0.293225 1.31403e-07 Force max component initial, final = 0.261156 2.9096e-08 Final line search alpha, max atom move = 1 2.9096e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3696 | 0.3696 | 0.3696 | 0.0 | 84.86 Neigh | 0.0087438 | 0.0087438 | 0.0087438 | 0.0 | 2.01 Comm | 0.013438 | 0.013438 | 0.013438 | 0.0 | 3.09 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.13 Other | | 0.04308 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 517272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517272 -389.45421 -389.45421 -19.461451 -7.8739716 -24.962956 -25.547427 -389.45421 0 517300 -389.45439 -389.45439 0.12488181 0.079450729 0.19786191 0.097332779 -389.45439 0 517400 -389.45439 -389.45439 -0.48471164 -0.44084383 -0.52384228 -0.48944881 -389.45439 0 517500 -389.45439 -389.45439 -0.08803678 -0.0037059215 -0.080612673 -0.17979174 -389.45439 0 517600 -389.45439 -389.45439 -0.079451959 -0.12218009 -0.045077198 -0.071098586 -389.45439 0 517700 -389.45439 -389.45439 0.030422582 0.025745296 0.032546697 0.032975752 -389.45439 0 517800 -389.45439 -389.45439 0.0031973373 0.0079442474 -0.01209005 0.013737814 -389.45439 0 517900 -389.45439 -389.45439 0.014390643 0.012596771 0.013933315 0.016641843 -389.45439 0 518000 -389.45439 -389.45439 0.00024604034 0.0047765406 -0.0015445655 -0.0024938541 -389.45439 0 518100 -389.45439 -389.45439 1.7439443e-06 1.7313335e-05 -1.4451678e-05 2.3701763e-06 -389.45439 0 518200 -389.45439 -389.45439 -4.015916e-07 -3.7985501e-07 -4.7650591e-07 -3.4841387e-07 -389.45439 0 518300 -389.45439 -389.45439 -8.2065138e-09 -1.2855281e-08 -6.0918086e-09 -5.6724512e-09 -389.45439 0 518359 -389.45439 -389.45439 2.7632832e-09 -4.5634625e-10 1.7971357e-09 6.9490602e-09 -389.45439 0 Loop time of 0.691294 on 1 procs for 1087 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454213797 -389.454389408 -389.454389408 Force two-norm initial, final = 0.0685383 8.99656e-12 Force max component initial, final = 0.0303353 8.25131e-12 Final line search alpha, max atom move = 1 8.25131e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59861 | 0.59861 | 0.59861 | 0.0 | 86.59 Neigh | 0.0031109 | 0.0031109 | 0.0031109 | 0.0 | 0.45 Comm | 0.020644 | 0.020644 | 0.020644 | 0.0 | 2.99 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.13 Other | | 0.06779 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518359 -389.44177 -389.44177 -15.394812 25.412389 -6.725286 -64.871538 -389.44177 0 518400 -389.44203 -389.44203 -0.84060716 -0.66845255 -0.21392454 -1.6394444 -389.44203 0 518500 -389.44204 -389.44204 -0.065127948 -0.077957216 0.06327371 -0.18070034 -389.44204 0 518600 -389.44204 -389.44204 -0.078614019 -0.098766621 -0.14509066 0.0080152219 -389.44204 0 518700 -389.44204 -389.44204 -0.071802177 -0.13291509 -0.14149515 0.059003709 -389.44204 0 518774 -389.44204 -389.44204 -0.00012406763 0.00094042344 -0.0011428776 -0.00016974874 -389.44204 0 Loop time of 0.280991 on 1 procs for 415 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 = -389.441773673 -389.442036149 -389.442036149 Force two-norm initial, final = 0.107713 2.71125e-06 Force max component initial, final = 0.0770269 1.35695e-06 Final line search alpha, max atom move = 1 1.35695e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23706 | 0.23706 | 0.23706 | 0.0 | 84.37 Neigh | 0.0072172 | 0.0072172 | 0.0072172 | 0.0 | 2.57 Comm | 0.0088639 | 0.0088639 | 0.0088639 | 0.0 | 3.15 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.13 Other | | 0.02742 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518774 -389.39421 -389.39421 163.62611 159.77644 60.040468 271.06143 -389.39421 0 518800 -389.39606 -389.39606 4.2029732 5.2186828 5.9583804 1.4318564 -389.39606 0 518900 -389.39612 -389.39612 0.33649291 0.8532 0.14582111 0.010457615 -389.39612 0 519000 -389.39612 -389.39612 -0.010470968 0.00091457457 -0.15627079 0.12394332 -389.39612 0 519100 -389.39612 -389.39612 -0.0026087708 -0.022929613 0.0089090815 0.0061942193 -389.39612 0 519200 -389.39612 -389.39612 -3.4450446e-07 3.5955314e-06 -1.2427016e-06 -3.3863432e-06 -389.39612 0 519300 -389.39612 -389.39612 -2.1937097e-07 -2.266358e-07 -2.3046393e-07 -2.0101319e-07 -389.39612 0 519359 -389.39612 -389.39612 -1.3213262e-09 -1.3145815e-09 -1.0158361e-09 -1.6335611e-09 -389.39612 0 Loop time of 0.405826 on 1 procs for 585 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 = -389.39420583 -389.396124917 -389.396124917 Force two-norm initial, final = 0.419644 7.96507e-12 Force max component initial, final = 0.321842 2.42505e-12 Final line search alpha, max atom move = 1 2.42505e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34101 | 0.34101 | 0.34101 | 0.0 | 84.03 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 2.89 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 3.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.0398 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 519359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519359 -389.31936 -389.31936 183.7345 95.245404 15.818828 440.13928 -389.31936 0 519400 -389.32268 -389.32268 12.516977 17.512492 22.12365 -2.085211 -389.32268 0 519500 -389.32276 -389.32276 -0.76938244 -1.0793944 -0.95814131 -0.27061161 -389.32276 0 519600 -389.32276 -389.32276 -0.51869911 -0.021130718 -0.71457116 -0.82039544 -389.32276 0 519700 -389.32276 -389.32276 -0.50890311 -0.52335958 -0.22868127 -0.77466847 -389.32276 0 519800 -389.32276 -389.32276 -0.13624703 0.18990608 -0.16156748 -0.43707968 -389.32276 0 519900 -389.32276 -389.32276 -0.10349019 -0.10309207 -0.14033002 -0.067048478 -389.32276 0 520000 -389.32276 -389.32276 -0.032632746 -0.041495376 -0.030628259 -0.025774602 -389.32276 0 520100 -389.32276 -389.32276 0.002906997 0.035249957 0.0004457402 -0.026974707 -389.32276 0 520200 -389.32276 -389.32276 1.1110974e-05 0.00012849127 -1.0115743e-05 -8.5042608e-05 -389.32276 0 520250 -389.32276 -389.32276 0.00013172676 0.00012229574 0.00013435605 0.00013852849 -389.32276 0 Loop time of 0.595954 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 = -389.319357642 -389.322761512 -389.322761512 Force two-norm initial, final = 0.582141 2.80143e-07 Force max component initial, final = 0.522693 1.64495e-07 Final line search alpha, max atom move = 1 1.64495e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49611 | 0.49611 | 0.49611 | 0.0 | 83.25 Neigh | 0.022729 | 0.022729 | 0.022729 | 0.0 | 3.81 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 3.16 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.12 Other | | 0.05736 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 520250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520250 -389.22727 -389.22727 212.69128 41.815326 38.069758 558.18877 -389.22727 0 520300 -389.23174 -389.23174 8.2400896 17.71936 17.942168 -10.941259 -389.23174 0 520400 -389.23185 -389.23185 1.4638208 -7.8686551 8.4630943 3.7970233 -389.23185 0 520500 -389.23186 -389.23186 0.11164838 0.1055132 0.089406178 0.14002577 -389.23186 0 520600 -389.23186 -389.23186 -0.00024731915 -0.0012129017 -0.0018550579 0.0023260021 -389.23186 0 520700 -389.23186 -389.23186 0.0054873034 0.006819149 0.0055377982 0.004104963 -389.23186 0 520800 -389.23186 -389.23186 1.6031566e-06 2.7858241e-06 1.6925223e-06 3.3112349e-07 -389.23186 0 520900 -389.23186 -389.23186 -2.6124185e-07 -1.1023477e-06 3.7554044e-06 -3.4367823e-06 -389.23186 0 521000 -389.23186 -389.23186 -1.9089197e-09 -1.7427122e-08 -7.088647e-09 1.878901e-08 -389.23186 0 521100 -389.23186 -389.23186 1.2090873e-08 1.7565088e-08 3.6814114e-09 1.5026119e-08 -389.23186 0 521200 -389.23186 -389.23186 7.2687912e-09 1.1606642e-08 6.6675839e-09 3.5321471e-09 -389.23186 0 521228 -389.23186 -389.23186 -4.4185414e-09 -5.7613084e-09 -4.9450679e-09 -2.549248e-09 -389.23186 0 Loop time of 0.6909 on 1 procs for 978 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227274578 -389.231855364 -389.231855364 Force two-norm initial, final = 0.715296 9.7215e-12 Force max component initial, final = 0.663037 6.84633e-12 Final line search alpha, max atom move = 1 6.84633e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56207 | 0.56207 | 0.56207 | 0.0 | 81.35 Neigh | 0.038745 | 0.038745 | 0.038745 | 0.0 | 5.61 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 3.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.13 Other | | 0.06636 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 521228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521228 -389.12726 -389.12726 247.02139 38.917183 68.379914 633.76707 -389.12726 0 521300 -389.13254 -389.13254 7.8380356 18.422176 -0.66970248 5.7616337 -389.13254 0 521400 -389.13263 -389.13263 0.30750086 0.58117383 0.45669301 -0.11536425 -389.13263 0 521500 -389.13263 -389.13263 -0.008750705 -0.15701984 -0.34231085 0.47307858 -389.13263 0 521600 -389.13263 -389.13263 -0.81790472 -0.88435998 -1.1626316 -0.40672263 -389.13263 0 521700 -389.13263 -389.13263 -0.046520049 -0.033166495 -0.032213332 -0.074180321 -389.13263 0 521753 -389.13263 -389.13263 0.038151061 0.062641583 0.01391936 0.03789224 -389.13263 0 Loop time of 0.384255 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 = -389.12726065 -389.132633515 -389.132633515 Force two-norm initial, final = 0.806476 9.5312e-05 Force max component initial, final = 0.753023 7.44653e-05 Final line search alpha, max atom move = 1 7.44653e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30635 | 0.30635 | 0.30635 | 0.0 | 79.73 Neigh | 0.028254 | 0.028254 | 0.028254 | 0.0 | 7.35 Comm | 0.012895 | 0.012895 | 0.012895 | 0.0 | 3.36 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03618 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 521753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521753 -389.07823 -389.07823 159.3498 27.641396 75.599403 374.8086 -389.07823 0 521800 -389.07978 -389.07978 -63.88343 -69.15908 -63.011606 -59.479603 -389.07978 0 521900 -389.07989 -389.07989 1.161782 0.85480483 0.51173788 2.1188033 -389.07989 0 522000 -389.0799 -389.0799 1.0673927 1.5963949 -0.042024325 1.6478077 -389.0799 0 522100 -389.0799 -389.0799 0.28881483 0.4341344 0.3235441 0.10876599 -389.0799 0 522200 -389.0799 -389.0799 0.1982385 0.024987167 -0.14751559 0.71724392 -389.0799 0 522300 -389.0799 -389.0799 -0.00038269623 -0.00082183706 0.0012773804 -0.001603632 -389.0799 0 522400 -389.0799 -389.0799 1.9996189e-06 -0.00038107434 0.00026296721 0.00012410599 -389.0799 0 522468 -389.0799 -389.0799 1.1024186e-07 -1.0005042e-06 8.1631741e-07 5.1491233e-07 -389.0799 0 Loop time of 0.484577 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078231611 -389.07989656 -389.07989656 Force two-norm initial, final = 0.476312 9.5784e-09 Force max component initial, final = 0.445494 2.35389e-09 Final line search alpha, max atom move = 1 2.35389e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40913 | 0.40913 | 0.40913 | 0.0 | 84.43 Neigh | 0.0116 | 0.0116 | 0.0116 | 0.0 | 2.39 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 3.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.13 Other | | 0.0479 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 522468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522468 -388.97186 -388.97186 326.83734 146.71387 94.144787 739.65338 -388.97186 0 522500 -388.97824 -388.97824 -5.29143 -0.34860584 -9.2996275 -6.2260565 -388.97824 0 522600 -388.97884 -388.97884 -9.2285813 -28.854913 4.8996121 -3.7304432 -388.97884 0 522700 -388.97886 -388.97886 0.56802946 0.54147005 0.60953089 0.55308743 -388.97886 0 522800 -388.97886 -388.97886 0.20208364 0.12586543 0.14613647 0.33424902 -388.97886 0 522900 -388.97886 -388.97886 0.21694263 0.05973535 0.35156577 0.23952677 -388.97886 0 523000 -388.97886 -388.97886 0.088117937 0.22205799 -0.0072328348 0.049528661 -388.97886 0 523100 -388.97886 -388.97886 0.14399877 0.13886501 0.22619179 0.066939508 -388.97886 0 523200 -388.97886 -388.97886 0.014607505 -0.12655646 0.075442489 0.094936481 -388.97886 0 523300 -388.97886 -388.97886 0.0054495825 0.0085817627 0.0051500717 0.0026169131 -388.97886 0 523400 -388.97886 -388.97886 5.5827994e-05 7.7229116e-05 3.1101109e-05 5.9153757e-05 -388.97886 0 523417 -388.97886 -388.97886 -1.4447984e-06 -7.7690174e-07 -1.6715299e-06 -1.8859635e-06 -388.97886 0 Loop time of 0.651762 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 = -388.971857877 -388.978863601 -388.978863601 Force two-norm initial, final = 0.947609 5.65447e-09 Force max component initial, final = 0.879364 2.24191e-09 Final line search alpha, max atom move = 1 2.24191e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55121 | 0.55121 | 0.55121 | 0.0 | 84.57 Neigh | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.38 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 3.10 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.13 Other | | 0.06379 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 47 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 : 523417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523417 -388.88494 -388.88494 406.81964 296.42413 144.39813 779.63667 -388.88494 0 523500 -388.89309 -388.89309 4.4224123 -23.275919 19.582154 16.961002 -388.89309 0 523600 -388.89339 -388.89339 -0.31399961 0.27220107 -5.179826 3.9656261 -388.89339 0 523700 -388.8934 -388.8934 -0.17475398 -0.19783601 0.13444278 -0.46086872 -388.8934 0 523800 -388.8934 -388.8934 -0.039471658 -0.033743266 -0.045790242 -0.038881467 -388.8934 0 523846 -388.8934 -388.8934 -0.041703327 -0.064879403 -0.031625384 -0.028605194 -388.8934 0 Loop time of 0.346061 on 1 procs for 429 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 = -388.884940271 -388.893398552 -388.893398552 Force two-norm initial, final = 1.04463 0.000106859 Force max component initial, final = 0.927427 7.72359e-05 Final line search alpha, max atom move = 1 7.72359e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25818 | 0.25818 | 0.25818 | 0.0 | 74.61 Neigh | 0.04442 | 0.04442 | 0.04442 | 0.0 | 12.84 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.51 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.12 Other | | 0.03082 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523846 -388.82159 -388.82159 299.93475 137.82941 105.89277 656.08206 -388.82159 0 523900 -388.82782 -388.82782 34.858694 0.95170017 -0.91388299 104.53826 -388.82782 0 524000 -388.82818 -388.82818 -0.83837559 -5.2035265 1.0336995 1.6547003 -388.82818 0 524100 -388.8282 -388.8282 -0.040505938 -0.12246575 0.016993149 -0.016045215 -388.8282 0 524200 -388.8282 -388.8282 -0.093438787 0.1201707 -0.01828533 -0.38220173 -388.8282 0 524300 -388.8282 -388.8282 -0.013363001 0.021380805 -0.038677347 -0.022792462 -388.8282 0 524397 -388.8282 -388.8282 0.00029929546 0.00028494946 0.00033564722 0.00027728971 -388.8282 0 Loop time of 0.403546 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 = -388.82159452 -388.82820375 -388.82820375 Force two-norm initial, final = 0.836948 6.4612e-07 Force max component initial, final = 0.781117 3.99947e-07 Final line search alpha, max atom move = 1 3.99947e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30852 | 0.30852 | 0.30852 | 0.0 | 76.45 Neigh | 0.044479 | 0.044479 | 0.044479 | 0.0 | 11.02 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 3.45 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.11 Other | | 0.0361 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 140 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 : 524397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524397 -388.77252 -388.77252 191.24772 123.47144 65.110276 385.16146 -388.77252 0 524400 -388.77276 -388.77276 307.31239 302.23956 299.25926 320.43835 -388.77276 0 524500 -388.77539 -388.77539 0.057092817 -0.036926087 0.86259591 -0.65439137 -388.77539 0 524600 -388.77541 -388.77541 0.63616687 0.43175652 1.2172157 0.25952841 -388.77541 0 524700 -388.77541 -388.77541 -0.43519325 -0.48614869 -0.32257261 -0.49685843 -388.77541 0 524800 -388.77541 -388.77541 0.053093987 0.060505359 0.049894674 0.048881928 -388.77541 0 524877 -388.77541 -388.77541 0.00089112445 0.0049261878 -0.0024862253 0.00023341087 -388.77541 0 Loop time of 0.344517 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 = -388.772522618 -388.775412469 -388.775412469 Force two-norm initial, final = 0.513925 6.6398e-06 Force max component initial, final = 0.458881 5.87111e-06 Final line search alpha, max atom move = 1 5.87111e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27096 | 0.27096 | 0.27096 | 0.0 | 78.65 Neigh | 0.030099 | 0.030099 | 0.030099 | 0.0 | 8.74 Comm | 0.011473 | 0.011473 | 0.011473 | 0.0 | 3.33 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.12 Other | | 0.03148 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 524877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524877 -388.73296 -388.73296 200.42499 208.04152 66.83259 326.40087 -388.73296 0 524900 -388.73508 -388.73508 12.754798 22.785941 21.547265 -6.0688108 -388.73508 0 525000 -388.73545 -388.73545 -2.3032709 -2.2502159 -4.4671828 -0.19241401 -388.73545 0 525100 -388.73546 -388.73546 0.69589628 -0.17006992 2.0619336 0.19582519 -388.73546 0 525200 -388.73546 -388.73546 0.24664283 1.4861395 -0.41180865 -0.33440233 -388.73546 0 525300 -388.73546 -388.73546 -0.13127401 -0.01804085 -0.27383372 -0.10194746 -388.73546 0 525400 -388.73546 -388.73546 -0.091908176 -0.13174741 -0.073672421 -0.070304695 -388.73546 0 525500 -388.73546 -388.73546 -0.013272712 -0.010401621 -0.017110795 -0.01230572 -388.73546 0 525600 -388.73546 -388.73546 -1.2643853e-07 -1.7785543e-06 -7.498447e-07 2.1490834e-06 -388.73546 0 525700 -388.73546 -388.73546 2.2009185e-06 2.8386306e-06 2.146468e-06 1.617657e-06 -388.73546 0 525705 -388.73546 -388.73546 -1.7559773e-08 2.3743289e-06 -2.2687724e-06 -1.5823576e-07 -388.73546 0 Loop time of 0.564294 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 = -388.732959476 -388.735458467 -388.735458467 Force two-norm initial, final = 0.487957 4.02357e-09 Force max component initial, final = 0.389029 2.83071e-09 Final line search alpha, max atom move = 1 2.83071e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45863 | 0.45863 | 0.45863 | 0.0 | 81.28 Neigh | 0.033823 | 0.033823 | 0.033823 | 0.0 | 5.99 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 3.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.13 Other | | 0.05257 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525705 -388.70985 -388.70985 205.5609 315.49172 58.890098 242.30089 -388.70985 0 525800 -388.71167 -388.71167 -2.4801058 0.82784107 -5.3224983 -2.9456601 -388.71167 0 525900 -388.71168 -388.71168 -0.066303958 0.01174034 0.016574197 -0.22722641 -388.71168 0 526000 -388.71168 -388.71168 -0.26096014 -0.49157467 -0.55001375 0.258708 -388.71168 0 526100 -388.71168 -388.71168 -0.00046905988 -0.040239357 0.06252543 -0.023693253 -388.71168 0 526200 -388.71168 -388.71168 -0.0046348159 -0.028075571 -0.0079509185 0.022122042 -388.71168 0 526300 -388.71168 -388.71168 -1.1487262e-05 -0.00011911983 8.4194388e-05 4.6366085e-07 -388.71168 0 526400 -388.71168 -388.71168 -2.2579017e-06 -1.814326e-06 -3.3628515e-06 -1.5965277e-06 -388.71168 0 526500 -388.71168 -388.71168 2.245123e-08 2.4729189e-08 3.9177749e-08 3.446752e-09 -388.71168 0 526510 -388.71168 -388.71168 1.4929046e-08 1.1482672e-08 1.6271842e-08 1.7032623e-08 -388.71168 0 Loop time of 0.54785 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709846238 -388.711684105 -388.711684105 Force two-norm initial, final = 0.490582 6.45412e-11 Force max component initial, final = 0.376198 2.03127e-11 Final line search alpha, max atom move = 1 2.03127e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4554 | 0.4554 | 0.4554 | 0.0 | 83.12 Neigh | 0.020602 | 0.020602 | 0.020602 | 0.0 | 3.76 Comm | 0.017466 | 0.017466 | 0.017466 | 0.0 | 3.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05351 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 526510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526510 -388.70237 -388.70237 68.957259 123.94023 23.209005 59.722546 -388.70237 0 526600 -388.70262 -388.70262 0.11968283 2.2568553 -1.1087527 -0.78905407 -388.70262 0 526700 -388.70263 -388.70263 -0.11237042 -0.13599964 -0.10495045 -0.096161163 -388.70263 0 526800 -388.70263 -388.70263 0.048078237 0.067155492 0.096063095 -0.018983878 -388.70263 0 526900 -388.70263 -388.70263 0.36756001 0.39043756 0.35424486 0.35799762 -388.70263 0 527000 -388.70263 -388.70263 -0.00061610774 -0.00024036276 -0.0012904115 -0.00031754894 -388.70263 0 527067 -388.70263 -388.70263 0.00032588328 -0.00065009881 0.00045166449 0.0011760842 -388.70263 0 Loop time of 0.376394 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 = -388.702367491 -388.702627965 -388.702627965 Force two-norm initial, final = 0.170824 2.20693e-06 Force max component initial, final = 0.147863 1.40316e-06 Final line search alpha, max atom move = 1 1.40316e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31533 | 0.31533 | 0.31533 | 0.0 | 83.78 Neigh | 0.011326 | 0.011326 | 0.011326 | 0.0 | 3.01 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 3.21 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.13 Other | | 0.03709 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527067 -388.70211 -388.70211 -28.987594 -3.4744859 -27.204646 -56.28365 -388.70211 0 527100 -388.70214 -388.70214 -1.9301735 -3.7553841 -1.9501962 -0.084940161 -388.70214 0 527200 -388.70215 -388.70215 0.88214516 2.2589965 0.8714212 -0.48398226 -388.70215 0 527300 -388.70215 -388.70215 0.25719194 0.1995673 0.28565553 0.286353 -388.70215 0 527400 -388.70215 -388.70215 0.012702553 0.0081362558 0.012068438 0.017902966 -388.70215 0 527441 -388.70215 -388.70215 -0.027174094 -0.032460797 -0.024314055 -0.02474743 -388.70215 0 Loop time of 0.268274 on 1 procs for 374 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 = -388.70210888 -388.702153369 -388.702153369 Force two-norm initial, final = 0.0751193 5.67862e-05 Force max component initial, final = 0.0671607 3.87295e-05 Final line search alpha, max atom move = 1 3.87295e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2223 | 0.2223 | 0.2223 | 0.0 | 82.86 Neigh | 0.01033 | 0.01033 | 0.01033 | 0.0 | 3.85 Comm | 0.0085616 | 0.0085616 | 0.0085616 | 0.0 | 3.19 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.12 Other | | 0.02668 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 527441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527441 -388.7107 -388.7107 -153.98671 -188.19365 -76.387107 -197.37939 -388.7107 0 527500 -388.71166 -388.71166 5.6207166 1.9135749 -1.9385436 16.887118 -388.71166 0 527600 -388.71175 -388.71175 -1.4480884 -1.7697283 -1.4595958 -1.114941 -388.71175 0 527700 -388.71175 -388.71175 -0.3007499 0.16360698 -0.4510522 -0.6148045 -388.71175 0 527800 -388.71175 -388.71175 -0.10396049 -0.12843622 -0.66528876 0.4818435 -388.71175 0 527900 -388.71175 -388.71175 -0.39157346 -0.54464812 -0.30313429 -0.32693798 -388.71175 0 528000 -388.71175 -388.71175 -0.26164988 -0.18773606 -0.33237108 -0.2648425 -388.71175 0 528100 -388.71175 -388.71175 -0.078368046 0.068407063 -0.19801906 -0.10549214 -388.71175 0 528200 -388.71175 -388.71175 0.031178071 0.042514701 0.030646823 0.020372688 -388.71175 0 528300 -388.71175 -388.71175 1.0391308e-05 -1.5389885e-05 0.00010108049 -5.4516681e-05 -388.71175 0 528367 -388.71175 -388.71175 -5.3468415e-07 7.6254779e-06 -3.3803386e-06 -5.8491917e-06 -388.71175 0 Loop time of 0.623834 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.710704367 -388.711753289 -388.711753289 Force two-norm initial, final = 0.343033 2.89355e-08 Force max component initial, final = 0.235503 9.09589e-09 Final line search alpha, max atom move = 1 9.09589e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51848 | 0.51848 | 0.51848 | 0.0 | 83.11 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 4.14 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 3.17 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.14 Other | | 0.05876 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 528367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528367 -388.73635 -388.73635 -246.40888 -310.35397 -100.70077 -328.17189 -388.73635 0 528400 -388.73847 -388.73847 -45.474242 -46.361064 -54.976889 -35.084775 -388.73847 0 528500 -388.73889 -388.73889 2.6448165 3.1075271 5.1764735 -0.3495512 -388.73889 0 528600 -388.7389 -388.7389 -0.61219859 -0.97183219 -0.9203826 0.055619019 -388.7389 0 528700 -388.73891 -388.73891 -0.36488824 -0.67624247 -0.23333232 -0.18508992 -388.73891 0 528800 -388.73891 -388.73891 -0.081606868 -0.056430534 -0.088179295 -0.10021078 -388.73891 0 528900 -388.73891 -388.73891 -4.0094988e-05 -4.9889595e-05 -4.7298843e-05 -2.3096525e-05 -388.73891 0 529000 -388.73891 -388.73891 -2.2867166e-07 -1.6878184e-07 -1.4037352e-07 -3.7685963e-07 -388.73891 0 529100 -388.73891 -388.73891 5.4869525e-08 5.6989428e-08 5.6391599e-08 5.1227548e-08 -388.73891 0 529200 -388.73891 -388.73891 3.9770013e-09 1.3224511e-08 9.9728024e-10 -2.2907874e-09 -388.73891 0 529231 -388.73891 -388.73891 4.5972308e-09 4.6439281e-09 4.9841659e-09 4.1635984e-09 -388.73891 0 Loop time of 0.616173 on 1 procs for 864 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 = -388.736352054 -388.73890546 -388.73890546 Force two-norm initial, final = 0.563394 1.03368e-11 Force max component initial, final = 0.391397 5.9402e-12 Final line search alpha, max atom move = 1 5.9402e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5104 | 0.5104 | 0.5104 | 0.0 | 82.83 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 4.22 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 3.16 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.13 Other | | 0.05937 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 529231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529231 -388.77977 -388.77977 -217.00428 -187.57707 -95.415518 -368.02025 -388.77977 0 529300 -388.78246 -388.78246 40.862409 65.019973 -0.9375867 58.504842 -388.78246 0 529400 -388.78256 -388.78256 -0.20137734 -0.56834716 -0.21541891 0.17963405 -388.78256 0 529500 -388.78256 -388.78256 -0.62278343 -1.0630928 0.15946199 -0.96471951 -388.78256 0 529600 -388.78256 -388.78256 -0.58744851 -0.38758995 -0.63448329 -0.74027228 -388.78256 0 529700 -388.78256 -388.78256 -0.019998421 0.041848299 -0.044798616 -0.057044945 -388.78256 0 529800 -388.78256 -388.78256 -0.036682871 -0.012606252 -0.022153749 -0.07528861 -388.78256 0 529900 -388.78256 -388.78256 -0.020599612 -0.015009944 -0.02213446 -0.024654433 -388.78256 0 530000 -388.78256 -388.78256 0.00030009415 0.00036284982 0.00028129675 0.00025613588 -388.78256 0 530100 -388.78256 -388.78256 1.1728259e-05 -3.956431e-08 1.2303459e-05 2.2920883e-05 -388.78256 0 530167 -388.78256 -388.78256 -9.5001024e-09 -4.0439005e-09 -4.9575039e-08 2.5118633e-08 -388.78256 0 Loop time of 0.664617 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 = -388.779765525 -388.782563566 -388.782563566 Force two-norm initial, final = 0.524113 1.12608e-10 Force max component initial, final = 0.438685 5.90621e-11 Final line search alpha, max atom move = 1 5.90621e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55084 | 0.55084 | 0.55084 | 0.0 | 82.88 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 4.14 Comm | 0.020811 | 0.020811 | 0.020811 | 0.0 | 3.13 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.13 Other | | 0.06441 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 530167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530167 -388.83566 -388.83566 -197.36866 -110.85235 -85.185771 -396.06785 -388.83566 0 530200 -388.83846 -388.83846 -27.942638 -67.960836 -63.251754 47.384676 -388.83846 0 530300 -388.83872 -388.83872 4.09469 0.99666596 8.6693735 2.6180306 -388.83872 0 530400 -388.83872 -388.83872 0.69629052 0.46944991 1.753938 -0.13451639 -388.83872 0 530500 -388.83872 -388.83872 1.6578972 1.1261157 1.1617744 2.6858015 -388.83872 0 530600 -388.83872 -388.83872 -0.18250216 -0.16570975 -0.21839241 -0.16340432 -388.83872 0 530700 -388.83872 -388.83872 0.0007726134 -0.0051757097 0.0038874245 0.0036061254 -388.83872 0 530800 -388.83872 -388.83872 -0.00010478809 -0.00011374801 -9.3555206e-05 -0.00010706106 -388.83872 0 530900 -388.83872 -388.83872 -1.0701647e-08 3.1022435e-08 -5.5768439e-08 -7.3589361e-09 -388.83872 0 531000 -388.83872 -388.83872 2.7824371e-09 -9.6958071e-10 -1.1000311e-08 2.0317203e-08 -388.83872 0 531031 -388.83872 -388.83872 -8.8210673e-10 2.7097009e-09 -1.1654264e-09 -4.1905947e-09 -388.83872 0 Loop time of 0.626904 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835663268 -388.838722046 -388.838722046 Force two-norm initial, final = 0.524849 7.11546e-12 Force max component initial, final = 0.471911 4.99332e-12 Final line search alpha, max atom move = 1 4.99332e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51583 | 0.51583 | 0.51583 | 0.0 | 82.28 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 4.77 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 3.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.13 Other | | 0.06025 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 531031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531031 -388.90177 -388.90177 -223.06768 -131.60805 -83.654493 -453.94049 -388.90177 0 531100 -388.90569 -388.90569 -2.5073292 -2.9054066 -2.3255897 -2.2909912 -388.90569 0 531200 -388.90576 -388.90576 1.4776423 0.52531951 2.1412022 1.7664053 -388.90576 0 531300 -388.90576 -388.90576 0.29421446 0.41366136 0.40662333 0.062358684 -388.90576 0 531400 -388.90576 -388.90576 0.058733719 -0.41393035 0.20233513 0.38779638 -388.90576 0 531500 -388.90576 -388.90576 0.17391225 0.16701729 0.40335441 -0.048634959 -388.90576 0 531600 -388.90576 -388.90576 0.087207723 -0.12371003 0.1788572 0.206476 -388.90576 0 531700 -388.90576 -388.90576 0.029081549 0.067864478 -0.015874425 0.035254596 -388.90576 0 531800 -388.90576 -388.90576 -0.0060747922 0.022919796 -0.067212459 0.026068287 -388.90576 0 531900 -388.90576 -388.90576 -0.0155583 -0.019584165 -0.0075300775 -0.019560657 -388.90576 0 532000 -388.90576 -388.90576 0.00097064848 -0.00028469371 0.001946142 0.0012504972 -388.90576 0 532100 -388.90576 -388.90576 -0.00093692798 -0.00085483742 -0.0010775909 -0.00087835565 -388.90576 0 532200 -388.90576 -388.90576 3.0980135e-09 2.253684e-07 -3.3401567e-07 1.179413e-07 -388.90576 0 532249 -388.90576 -388.90576 1.410763e-08 -3.0801892e-08 5.2281314e-08 2.0843469e-08 -388.90576 0 Loop time of 0.805113 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901774331 -388.905759374 -388.905759374 Force two-norm initial, final = 0.601539 8.02205e-11 Force max component initial, final = 0.540656 6.22365e-11 Final line search alpha, max atom move = 1 6.22365e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69024 | 0.69024 | 0.69024 | 0.0 | 85.73 Neigh | 0.01085 | 0.01085 | 0.01085 | 0.0 | 1.35 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 3.02 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.13 Other | | 0.07845 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 532249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532249 -388.98206 -388.98206 -316.57799 -288.64729 -113.39 -547.69667 -388.98206 0 532300 -388.98728 -388.98728 -13.972631 -49.793057 -38.927631 46.802796 -388.98728 0 532400 -388.98744 -388.98744 1.1693058 -2.7517861 2.5512569 3.7084466 -388.98744 0 532500 -388.98744 -388.98744 -0.14691507 -0.99784586 -0.23290475 0.7900054 -388.98744 0 532600 -388.98744 -388.98744 -0.14819204 -0.42705384 -0.19551891 0.17799664 -388.98744 0 532700 -388.98744 -388.98744 -0.0028797388 0.010565222 -0.014814407 -0.0043900312 -388.98744 0 532800 -388.98744 -388.98744 -0.0038669461 -0.0032800156 -0.0040629299 -0.0042578927 -388.98744 0 532900 -388.98744 -388.98744 0.0017647686 0.0068272898 0.00051993894 -0.0020529229 -388.98744 0 533000 -388.98744 -388.98744 2.3680824e-05 7.7892781e-05 -0.00067593162 0.00066908131 -388.98744 0 533100 -388.98744 -388.98744 4.9242158e-08 -2.2759985e-06 1.9789048e-06 4.4482022e-07 -388.98744 0 533200 -388.98744 -388.98744 -3.7957644e-08 -2.1845262e-09 -1.8350563e-08 -9.3337842e-08 -388.98744 0 533268 -388.98744 -388.98744 -4.0177803e-09 -3.9055228e-10 -5.0025868e-09 -6.6602019e-09 -388.98744 0 Loop time of 0.714149 on 1 procs for 1019 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 = -388.982061974 -388.987440898 -388.987440898 Force two-norm initial, final = 0.783524 1.06975e-11 Force max component initial, final = 0.652033 7.92811e-12 Final line search alpha, max atom move = 1 7.92811e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59072 | 0.59072 | 0.59072 | 0.0 | 82.72 Neigh | 0.030971 | 0.030971 | 0.030971 | 0.0 | 4.34 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 3.16 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.13 Other | | 0.06879 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533268 -389.07549 -389.07549 -341.03405 -207.64168 -68.455383 -747.00508 -389.07549 0 533300 -389.08261 -389.08261 -114.98662 -119.56132 1.3899844 -226.78853 -389.08261 0 533400 -389.08354 -389.08354 -20.195683 -19.159079 -28.583073 -12.844899 -389.08354 0 533500 -389.08356 -389.08356 -0.47222877 -0.50748632 -0.73116225 -0.17803774 -389.08356 0 533600 -389.08356 -389.08356 0.59815469 0.33991516 0.25556528 1.1989836 -389.08356 0 533700 -389.08356 -389.08356 -0.15415024 -0.14362594 -0.1631715 -0.15565327 -389.08356 0 533800 -389.08356 -389.08356 -0.012725507 0.0018454902 -0.041289867 0.0012678546 -389.08356 0 533900 -389.08356 -389.08356 0.0063292543 -0.03157714 0.038819547 0.011745356 -389.08356 0 534000 -389.08356 -389.08356 -0.00055203945 -0.00031348961 -0.00061345693 -0.00072917182 -389.08356 0 534100 -389.08356 -389.08356 -3.9655101e-05 -7.5874679e-05 2.4723731e-05 -6.7814356e-05 -389.08356 0 534200 -389.08356 -389.08356 -4.2634508e-08 -3.9180862e-08 -4.2870128e-08 -4.5852533e-08 -389.08356 0 534300 -389.08356 -389.08356 -3.1592595e-08 -5.3662818e-08 -1.328296e-08 -2.7832006e-08 -389.08356 0 534359 -389.08356 -389.08356 -6.4418192e-09 -4.2081862e-09 -1.6699703e-08 1.5824316e-09 -389.08356 0 Loop time of 0.746647 on 1 procs for 1091 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07548741 -389.083558801 -389.083558801 Force two-norm initial, final = 0.958706 2.19989e-11 Force max component initial, final = 0.888836 1.98524e-11 Final line search alpha, max atom move = 1 1.98524e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61644 | 0.61644 | 0.61644 | 0.0 | 82.56 Neigh | 0.034774 | 0.034774 | 0.034774 | 0.0 | 4.66 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 3.18 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.13 Other | | 0.07059 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 534359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534359 -389.1825 -389.1825 -282.15809 -84.619031 -26.342759 -735.51249 -389.1825 0 534400 -389.18925 -389.18925 -162.03872 -237.37438 -191.7499 -56.991878 -389.18925 0 534500 -389.1896 -389.1896 -2.393842 0.13397414 0.81002128 -8.1255215 -389.1896 0 534600 -389.18962 -389.18962 -0.16022123 -1.0040645 -0.26418942 0.78759025 -389.18962 0 534700 -389.18962 -389.18962 -0.017627445 0.060033827 -0.038587261 -0.0743289 -389.18962 0 534800 -389.18962 -389.18962 0.029093621 0.013194375 0.024598319 0.049488168 -389.18962 0 534900 -389.18962 -389.18962 -0.0003120366 -0.00012526346 -0.00031815966 -0.00049268667 -389.18962 0 535000 -389.18962 -389.18962 9.9041192e-06 1.0674619e-05 9.7700916e-06 9.2676469e-06 -389.18962 0 535100 -389.18962 -389.18962 2.7915223e-06 1.7693695e-06 3.1495698e-06 3.4556276e-06 -389.18962 0 535181 -389.18962 -389.18962 -3.3176451e-09 -2.6929901e-09 -4.9317849e-09 -2.3281602e-09 -389.18962 0 Loop time of 0.581058 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 = -389.182498903 -389.18962087 -389.18962087 Force two-norm initial, final = 0.917098 1.22693e-11 Force max component initial, final = 0.874559 5.86032e-12 Final line search alpha, max atom move = 1 5.86032e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47217 | 0.47217 | 0.47217 | 0.0 | 81.26 Neigh | 0.035314 | 0.035314 | 0.035314 | 0.0 | 6.08 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 3.21 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.12 Other | | 0.05407 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 106 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 : 535181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535181 -389.28748 -389.28748 -268.11615 -94.682007 -53.337274 -656.32916 -389.28748 0 535200 -389.29274 -389.29274 -155.55793 -132.1793 -158.43891 -176.05557 -389.29274 0 535300 -389.29338 -389.29338 2.2619637 0.31716225 4.9768575 1.4918714 -389.29338 0 535400 -389.29343 -389.29343 0.18626613 -0.60810233 1.2568602 -0.089959451 -389.29343 0 535500 -389.29343 -389.29343 0.47863527 0.92663594 0.4706918 0.038578085 -389.29343 0 535600 -389.29343 -389.29343 -0.11897766 -0.21664556 -0.1324023 -0.0078851092 -389.29343 0 535700 -389.29343 -389.29343 -0.0073485953 -0.0092371702 -0.014811308 0.0020026926 -389.29343 0 535800 -389.29343 -389.29343 -0.011669724 -0.016571232 -0.074126707 0.055688768 -389.29343 0 535900 -389.29343 -389.29343 -0.026231575 -0.063524181 -0.076868871 0.061698329 -389.29343 0 536000 -389.29343 -389.29343 0.00030682632 0.00032387652 0.00063418301 -3.7580584e-05 -389.29343 0 536100 -389.29343 -389.29343 -4.3086276e-07 8.2420402e-07 -5.1092173e-06 2.992425e-06 -389.29343 0 536194 -389.29343 -389.29343 7.3665999e-08 -3.7393466e-06 3.4715901e-07 3.6131856e-06 -389.29343 0 Loop time of 0.689726 on 1 procs for 1013 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 = -389.287483273 -389.29343157 -389.29343157 Force two-norm initial, final = 0.831425 6.21039e-09 Force max component initial, final = 0.780017 4.4417e-09 Final line search alpha, max atom move = 1 4.4417e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57333 | 0.57333 | 0.57333 | 0.0 | 83.12 Neigh | 0.028326 | 0.028326 | 0.028326 | 0.0 | 4.11 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 3.13 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.06538 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536194 -389.37718 -389.37718 -246.48437 -136.10782 -91.983384 -511.3619 -389.37718 0 536200 -389.38042 -389.38042 21.864824 28.225449 30.010761 7.3582617 -389.38042 0 536300 -389.38147 -389.38147 1.5798884 1.6709952 1.585112 1.4835579 -389.38147 0 536400 -389.38149 -389.38149 -2.6988029 -2.3503995 -3.1270154 -2.6189938 -389.38149 0 536500 -389.38149 -389.38149 -0.1816172 -0.1182601 -0.19834797 -0.22824353 -389.38149 0 536600 -389.38149 -389.38149 0.0091360037 0.0068580393 0.016037275 0.0045126972 -389.38149 0 536700 -389.38149 -389.38149 0.0015147453 0.0022475086 -0.00052198726 0.0028187144 -389.38149 0 536800 -389.38149 -389.38149 -6.5036142e-07 1.5560014e-05 -9.7278055e-06 -7.7832928e-06 -389.38149 0 536900 -389.38149 -389.38149 -4.5866931e-07 -6.2547043e-07 -5.1614296e-07 -2.3439455e-07 -389.38149 0 536934 -389.38149 -389.38149 -1.5832471e-07 -1.5143507e-07 -1.7888121e-07 -1.4465786e-07 -389.38149 0 Loop time of 0.53293 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 = -389.377177656 -389.381491408 -389.381491408 Force two-norm initial, final = 0.678109 3.64032e-10 Force max component initial, final = 0.607502 2.12437e-10 Final line search alpha, max atom move = 1 2.12437e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 81.15 Neigh | 0.032977 | 0.032977 | 0.032977 | 0.0 | 6.19 Comm | 0.017157 | 0.017157 | 0.017157 | 0.0 | 3.22 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.12 Other | | 0.04949 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 536934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536934 -389.44237 -389.44237 -152.8602 -76.204044 -60.245979 -322.13057 -389.44237 0 537000 -389.4446 -389.4446 -2.0274438 -6.9667933 -10.175393 11.059855 -389.4446 0 537100 -389.44465 -389.44465 2.0574773 3.2134202 2.5809075 0.37810411 -389.44465 0 537200 -389.44465 -389.44465 1.4005766 0.92744179 2.2779687 0.99631931 -389.44465 0 537300 -389.44465 -389.44465 -1.0959413 -6.6527728 -1.238217 4.6031661 -389.44465 0 537400 -389.44465 -389.44465 -0.56874322 -0.85784145 -0.56301076 -0.28537744 -389.44465 0 537500 -389.44465 -389.44465 0.09624221 0.23582045 0.17264837 -0.11974218 -389.44465 0 537600 -389.44465 -389.44465 0.26303185 0.16353871 0.28148051 0.34407634 -389.44465 0 537700 -389.44465 -389.44465 0.0013539286 0.013398554 -0.0084892563 -0.00084751203 -389.44465 0 537800 -389.44465 -389.44465 0.001070931 4.4595817e-05 0.0025644128 0.00060378427 -389.44465 0 537827 -389.44465 -389.44465 -2.7473846e-05 2.2506602e-05 -0.00015759856 5.2670424e-05 -389.44465 0 Loop time of 0.603916 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 = -389.442370967 -389.444653 -389.444653 Force two-norm initial, final = 0.433952 5.64186e-07 Force max component initial, final = 0.382567 1.87123e-07 Final line search alpha, max atom move = 1 1.87123e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50322 | 0.50322 | 0.50322 | 0.0 | 83.33 Neigh | 0.024733 | 0.024733 | 0.024733 | 0.0 | 4.10 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 3.11 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.13 Other | | 0.05627 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 537827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537827 -389.4765 -389.4765 -27.162711 45.638818 -19.607024 -107.51993 -389.4765 0 537900 -389.47699 -389.47699 1.3582405 1.1297117 0.84817479 2.0968351 -389.47699 0 538000 -389.477 -389.477 -1.0368133 -2.3758539 0.082901469 -0.81748753 -389.477 0 538100 -389.477 -389.477 -0.74921955 0.35145837 -1.6903089 -0.9088081 -389.477 0 538200 -389.477 -389.477 -0.028635424 0.0055929538 -0.024652569 -0.066846655 -389.477 0 538300 -389.477 -389.477 -0.00044887154 0.00019251382 -0.00041503335 -0.0011240951 -389.477 0 538374 -389.477 -389.477 -0.00029939712 0.00017571737 -0.00046120202 -0.00061270669 -389.477 0 Loop time of 0.37883 on 1 procs for 547 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 = -389.476498409 -389.476996309 -389.476996309 Force two-norm initial, final = 0.164071 1.22505e-06 Force max component initial, final = 0.127664 7.27544e-07 Final line search alpha, max atom move = 1 7.27544e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32249 | 0.32249 | 0.32249 | 0.0 | 85.13 Neigh | 0.0077934 | 0.0077934 | 0.0077934 | 0.0 | 2.06 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 3.01 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.13 Other | | 0.03655 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 27 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 : 538374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538374 -389.47584 -389.47584 -67.928667 1.6819255 -125.17062 -80.297309 -389.47584 0 538400 -389.4759 -389.4759 0.33245272 0.52007773 0.75735285 -0.28007244 -389.4759 0 538500 -389.4759 -389.4759 0.94116969 0.62943154 0.77250457 1.4215729 -389.4759 0 538600 -389.4759 -389.4759 0.75950628 0.84912548 1.112566 0.31682733 -389.4759 0 538700 -389.4759 -389.4759 0.79950997 0.54324075 1.0687266 0.78656261 -389.4759 0 538800 -389.47591 -389.47591 -0.067048169 -0.029427671 -0.20700596 0.035289129 -389.47591 0 538900 -389.47591 -389.47591 -0.001443131 -0.0010790069 -0.0031275717 -0.00012281458 -389.47591 0 539000 -389.47591 -389.47591 -0.0012215105 -0.0021383693 0.0018742225 -0.0034003846 -389.47591 0 539100 -389.47591 -389.47591 -2.5949419e-05 -2.7680011e-05 -2.8374057e-05 -2.179419e-05 -389.47591 0 539200 -389.47591 -389.47591 2.8929306e-06 2.7549283e-06 3.2108231e-06 2.7130406e-06 -389.47591 0 539232 -389.47591 -389.47591 2.0167087e-10 -3.5759119e-09 -8.4176785e-10 5.0226924e-09 -389.47591 0 Loop time of 0.593189 on 1 procs for 858 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 = -389.475842851 -389.475905038 -389.475905038 Force two-norm initial, final = 0.178194 1.17193e-11 Force max component initial, final = 0.148615 5.96325e-12 Final line search alpha, max atom move = 1 5.96325e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51412 | 0.51412 | 0.51412 | 0.0 | 86.67 Neigh | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.30 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 2.92 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.14 Other | | 0.05894 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 539232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539232 -389.44298 -389.44298 47.781992 82.074986 -62.532843 123.80383 -389.44298 0 539300 -389.44389 -389.44389 6.0161179 4.3569318 7.4790455 6.2123764 -389.44389 0 539400 -389.44389 -389.44389 0.25247829 0.2761745 0.25048184 0.23077852 -389.44389 0 539500 -389.44389 -389.44389 0.55792209 0.74585546 0.19941398 0.72849683 -389.44389 0 539600 -389.44389 -389.44389 -0.025388214 0.08618168 -0.0074763138 -0.15487001 -389.44389 0 539700 -389.44389 -389.44389 -6.4886555e-05 0.0010123841 0.0034399538 -0.0046469976 -389.44389 0 539702 -389.44389 -389.44389 -0.072233856 -0.077671082 -0.080885077 -0.058145409 -389.44389 0 Loop time of 0.323623 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 = -389.442979751 -389.443894551 -389.443894551 Force two-norm initial, final = 0.228216 0.00015007 Force max component initial, final = 0.146979 9.60401e-05 Final line search alpha, max atom move = 1 9.60401e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27096 | 0.27096 | 0.27096 | 0.0 | 83.73 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 3.71 Comm | 0.0099556 | 0.0099556 | 0.0099556 | 0.0 | 3.08 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.12 Other | | 0.03021 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 539702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539702 -389.38395 -389.38395 127.2875 63.917695 8.0623059 309.8825 -389.38395 0 539800 -389.38604 -389.38604 6.968361 7.460145 4.7859728 8.6589654 -389.38604 0 539900 -389.38605 -389.38605 -0.48541703 -0.59950257 -0.45837861 -0.3983699 -389.38605 0 540000 -389.38605 -389.38605 -0.63324984 -0.81838724 -0.6651705 -0.41619179 -389.38605 0 540100 -389.38606 -389.38606 0.12942055 0.30742957 0.19750106 -0.11666897 -389.38606 0 540200 -389.38606 -389.38606 0.095203226 0.12821741 0.26628157 -0.1088893 -389.38606 0 540300 -389.38606 -389.38606 0.08161172 -0.0095997801 0.054371271 0.20006367 -389.38606 0 540400 -389.38606 -389.38606 0.034033116 0.057795009 0.01634266 0.027961678 -389.38606 0 540500 -389.38606 -389.38606 0.00015995607 -0.00017907505 -7.5344914e-05 0.00073428817 -389.38606 0 540569 -389.38606 -389.38606 -0.0025014034 -0.0036921624 -0.0024765709 -0.001335477 -389.38606 0 Loop time of 0.609945 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383952832 -389.386055184 -389.386055184 Force two-norm initial, final = 0.416771 5.73003e-06 Force max component initial, final = 0.367916 4.38462e-06 Final line search alpha, max atom move = 1 4.38462e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50934 | 0.50934 | 0.50934 | 0.0 | 83.51 Neigh | 0.021257 | 0.021257 | 0.021257 | 0.0 | 3.49 Comm | 0.019261 | 0.019261 | 0.019261 | 0.0 | 3.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.13 Other | | 0.05918 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 540569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540569 -389.30701 -389.30701 178.17145 34.651169 58.885648 440.97752 -389.30701 0 540600 -389.30999 -389.30999 -55.340052 -103.30945 -63.866462 1.1557513 -389.30999 0 540700 -389.31017 -389.31017 -2.1578147 -0.52921975 -5.0502768 -0.89394744 -389.31017 0 540800 -389.31017 -389.31017 -0.32482918 -0.29678773 -0.43181449 -0.24588531 -389.31017 0 540900 -389.31017 -389.31017 0.066425524 0.06857843 0.11506828 0.015629865 -389.31017 0 541000 -389.31017 -389.31017 0.23919019 0.27391842 0.21565208 0.22800008 -389.31017 0 541100 -389.31017 -389.31017 -0.0060833211 -0.0063403685 -0.0055476842 -0.0063619106 -389.31017 0 541160 -389.31017 -389.31017 -0.0014750859 -0.0012222317 0.0005999276 -0.0038029536 -389.31017 0 Loop time of 0.435455 on 1 procs for 591 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 = -389.307012138 -389.31016764 -389.31016764 Force two-norm initial, final = 0.57167 4.97343e-06 Force max component initial, final = 0.523656 4.51548e-06 Final line search alpha, max atom move = 1 4.51548e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35566 | 0.35566 | 0.35566 | 0.0 | 81.68 Neigh | 0.023512 | 0.023512 | 0.023512 | 0.0 | 5.40 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 3.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.0417 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 541160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541160 -389.22127 -389.22127 223.43406 41.070213 95.433853 533.7981 -389.22127 0 541200 -389.22509 -389.22509 -4.753318 -4.2863679 -3.7249504 -6.2486356 -389.22509 0 541300 -389.22527 -389.22527 4.5767574 2.4706534 4.8130196 6.4465992 -389.22527 0 541400 -389.22527 -389.22527 -0.57064874 -0.45857594 -0.75374658 -0.49962369 -389.22527 0 541500 -389.22527 -389.22527 -0.30946989 -0.25088211 -0.21104333 -0.46648423 -389.22527 0 541600 -389.22527 -389.22527 0.020251901 0.027841363 0.033420017 -0.00050567748 -389.22527 0 541700 -389.22527 -389.22527 0.0095451432 0.054653477 0.028077585 -0.054095633 -389.22527 0 541800 -389.22527 -389.22527 0.00037416129 0.0027779976 -0.00036215686 -0.0012933568 -389.22527 0 541899 -389.22527 -389.22527 -2.7733094e-05 1.9791106e-05 -0.0001587134 5.5723017e-05 -389.22527 0 Loop time of 0.536394 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 = -389.221266922 -389.225270883 -389.225270883 Force two-norm initial, final = 0.687079 3.99132e-07 Force max component initial, final = 0.63404 1.88579e-07 Final line search alpha, max atom move = 1 1.88579e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4412 | 0.4412 | 0.4412 | 0.0 | 82.25 Neigh | 0.026307 | 0.026307 | 0.026307 | 0.0 | 4.90 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 3.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.12 Other | | 0.05116 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 76 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 : 541899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541899 -389.13636 -389.13636 239.27333 65.17621 104.64176 548.00203 -389.13636 0 541900 -389.13651 -389.13651 -179.70344 -266.79366 -247.89386 -24.422809 -389.13651 0 542000 -389.14035 -389.14035 -2.8090391 -0.004112167 0.9722335 -9.3952385 -389.14035 0 542100 -389.14037 -389.14037 1.1762982 1.1955029 4.2208882 -1.8874966 -389.14037 0 542200 -389.14037 -389.14037 -0.35519444 0.11989146 -0.22544352 -0.96003125 -389.14037 0 542300 -389.14037 -389.14037 0.40858305 0.90847294 0.16715923 0.15011699 -389.14037 0 542400 -389.14037 -389.14037 0.0053901068 -0.077407965 0.01060168 0.082976605 -389.14037 0 542500 -389.14037 -389.14037 0.00051786455 -0.0020511489 0.0010943547 0.0025103879 -389.14037 0 542541 -389.14037 -389.14037 -7.7111377e-07 3.6412916e-06 -2.6083596e-05 2.0128963e-05 -389.14037 0 Loop time of 0.472233 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136358547 -389.140373383 -389.140373383 Force two-norm initial, final = 0.70523 4.8952e-08 Force max component initial, final = 0.651125 3.10043e-08 Final line search alpha, max atom move = 1 3.10043e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38467 | 0.38467 | 0.38467 | 0.0 | 81.46 Neigh | 0.027403 | 0.027403 | 0.027403 | 0.0 | 5.80 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 3.18 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.12 Other | | 0.04441 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 542541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542541 -389.06013 -389.06013 246.54293 120.25256 98.24829 521.12795 -389.06013 0 542600 -389.06363 -389.06363 12.339379 -14.144789 39.098334 12.064591 -389.06363 0 542700 -389.06374 -389.06374 0.21508372 -0.56863139 -0.28462561 1.4985082 -389.06374 0 542800 -389.06375 -389.06375 -0.73759167 -0.55373768 -0.93126247 -0.72777486 -389.06375 0 542900 -389.06375 -389.06375 0.083629667 0.11259658 0.088386948 0.049905474 -389.06375 0 542976 -389.06375 -389.06375 0.0089890264 0.0079967288 0.010836039 0.0081343113 -389.06375 0 Loop time of 0.325803 on 1 procs for 435 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 = -389.060132134 -389.063745622 -389.063745622 Force two-norm initial, final = 0.678647 2.06204e-05 Force max component initial, final = 0.619424 1.28863e-05 Final line search alpha, max atom move = 1 1.28863e-05 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24971 | 0.24971 | 0.24971 | 0.0 | 76.65 Neigh | 0.035947 | 0.035947 | 0.035947 | 0.0 | 11.03 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 3.43 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.02849 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 112 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 : 542976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542976 -388.9982 -388.9982 237.20918 149.8706 84.387862 477.36907 -388.9982 0 543000 -389.00075 -389.00075 29.182055 23.594064 24.733349 39.218752 -389.00075 0 543100 -389.00118 -389.00118 -3.5011556 -2.6619113 -4.6821178 -3.1594377 -389.00118 0 543200 -389.00119 -389.00119 0.23311602 0.23640875 0.24442272 0.21851658 -389.00119 0 543300 -389.00119 -389.00119 -0.013124164 0.20093717 -0.3254741 0.085164438 -389.00119 0 543400 -389.00119 -389.00119 -0.057119428 -0.064287508 -0.062387956 -0.04468282 -389.00119 0 543500 -389.00119 -389.00119 -0.00054091137 -0.0038026635 -0.0087858964 0.010965826 -389.00119 0 543600 -389.00119 -389.00119 -0.00028709094 -0.0017393146 -0.0033239051 0.0042019469 -389.00119 0 543700 -389.00119 -389.00119 2.418029e-06 4.1041158e-07 1.4119703e-05 -7.2760279e-06 -389.00119 0 543800 -389.00119 -389.00119 7.2558301e-06 6.9308322e-06 8.1294236e-06 6.7072344e-06 -389.00119 0 543900 -389.00119 -389.00119 1.487963e-07 1.7241827e-07 1.3122391e-07 1.4274674e-07 -389.00119 0 544000 -389.00119 -389.00119 4.6970174e-09 3.2091579e-09 8.1302409e-09 2.7516534e-09 -389.00119 0 544089 -389.00119 -389.00119 4.78469e-10 1.9294664e-09 -1.2509265e-09 7.5686713e-10 -389.00119 0 Loop time of 0.776549 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998203828 -389.001189536 -389.001189536 Force two-norm initial, final = 0.628601 3.80029e-12 Force max component initial, final = 0.567646 2.29517e-12 Final line search alpha, max atom move = 1 2.29517e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65222 | 0.65222 | 0.65222 | 0.0 | 83.99 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 3.11 Comm | 0.024082 | 0.024082 | 0.024082 | 0.0 | 3.10 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.13 Other | | 0.07487 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 544089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544089 -388.94963 -388.94963 97.591818 -56.392342 18.211455 330.95634 -388.94963 0 544100 -388.95071 -388.95071 -16.481095 27.349725 20.484387 -97.277398 -388.95071 0 544200 -388.9511 -388.9511 -3.1061988 -5.8327844 -1.0957878 -2.3900243 -388.9511 0 544300 -388.95112 -388.95112 -0.076205427 -0.26014911 0.48987459 -0.45834176 -388.95112 0 544400 -388.95112 -388.95112 -0.31823192 -0.3127503 -0.28824635 -0.3536991 -388.95112 0 544500 -388.95112 -388.95112 -0.0075146859 -0.008282873 -0.002611721 -0.011649464 -388.95112 0 544600 -388.95112 -388.95112 0.0010350431 0.0026645078 0.00098719748 -0.00054657592 -388.95112 0 544612 -388.95112 -388.95112 -0.020587312 -0.017230283 -0.0021446362 -0.042387017 -388.95112 0 Loop time of 0.387915 on 1 procs for 523 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 = -388.949625152 -388.951121221 -388.951121221 Force two-norm initial, final = 0.416675 5.5464e-05 Force max component initial, final = 0.393709 5.04145e-05 Final line search alpha, max atom move = 1 5.04145e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31033 | 0.31033 | 0.31033 | 0.0 | 80.00 Neigh | 0.028511 | 0.028511 | 0.028511 | 0.0 | 7.35 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 3.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.15 Other | | 0.03563 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 544612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544612 -388.91291 -388.91291 121.95406 55.703954 9.4037286 300.7545 -388.91291 0 544700 -388.91404 -388.91404 5.6324499 5.1780961 -6.2533065 17.97256 -388.91404 0 544800 -388.91413 -388.91413 0.49863749 4.1089476 1.4637425 -4.0767776 -388.91413 0 544900 -388.91414 -388.91414 -0.23764167 -0.15691145 -0.26241559 -0.29359798 -388.91414 0 545000 -388.91414 -388.91414 -0.0017873206 -0.0061117136 -0.0086464668 0.0093962188 -388.91414 0 545100 -388.91414 -388.91414 -7.1381848e-05 -0.001242632 0.0013000267 -0.00027154022 -388.91414 0 545200 -388.91414 -388.91414 -2.4130958e-06 -1.5458528e-06 -2.463098e-06 -3.2303365e-06 -388.91414 0 545252 -388.91414 -388.91414 -5.393505e-08 -6.572152e-08 -6.1371451e-08 -3.4712181e-08 -388.91414 0 Loop time of 0.465952 on 1 procs for 640 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 = -388.91291249 -388.914135365 -388.914135365 Force two-norm initial, final = 0.376674 1.93191e-10 Force max component initial, final = 0.357868 7.8223e-11 Final line search alpha, max atom move = 1 7.8223e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36542 | 0.36542 | 0.36542 | 0.0 | 78.42 Neigh | 0.042763 | 0.042763 | 0.042763 | 0.0 | 9.18 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.34 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04146 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545252 -388.89295 -388.89295 191.49807 236.11105 23.182117 315.20104 -388.89295 0 545300 -388.89414 -388.89414 -21.167674 -98.215913 5.7535725 28.959318 -388.89414 0 545400 -388.89435 -388.89435 -2.2679997 3.154511 -6.9043733 -3.0541369 -388.89435 0 545500 -388.89435 -388.89435 -0.39801966 -0.40890851 -0.4051444 -0.38000607 -388.89435 0 545600 -388.89435 -388.89435 -0.14501303 -0.38147759 0.011505645 -0.065067163 -388.89435 0 545700 -388.89435 -388.89435 0.046281389 -0.32864596 0.19322101 0.27426912 -388.89435 0 545800 -388.89435 -388.89435 0.0042535809 -0.004881696 0.0042441208 0.013398318 -388.89435 0 545834 -388.89435 -388.89435 0.0025119797 0.0087476586 -0.008508995 0.0072972755 -388.89435 0 Loop time of 0.44864 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 = -388.892947648 -388.894348901 -388.894348901 Force two-norm initial, final = 0.477399 1.71162e-05 Force max component initial, final = 0.375169 1.04143e-05 Final line search alpha, max atom move = 1 1.04143e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35377 | 0.35377 | 0.35377 | 0.0 | 78.85 Neigh | 0.036958 | 0.036958 | 0.036958 | 0.0 | 8.24 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 3.32 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.04234 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 545834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545834 -388.89056 -388.89056 35.385112 45.204824 -0.74932659 61.699839 -388.89056 0 545900 -388.89061 -388.89061 -2.1542834 -1.7265247 0.96222355 -5.698549 -388.89061 0 546000 -388.89061 -388.89061 -1.4080513 -0.70239794 -1.0213214 -2.5004345 -388.89061 0 546100 -388.89061 -388.89061 -1.0537461 -0.47319178 -1.2907139 -1.3973327 -388.89061 0 546200 -388.89061 -388.89061 0.444714 0.46131353 0.45437356 0.41845492 -388.89061 0 546300 -388.89061 -388.89061 -0.025368858 -0.022805165 -0.027687957 -0.025613451 -388.89061 0 546350 -388.89061 -388.89061 -0.00054034426 -0.017848048 0.0082858276 0.0079411872 -388.89061 0 Loop time of 0.3793 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890560848 -388.89061143 -388.89061143 Force two-norm initial, final = 0.0931067 2.55559e-05 Force max component initial, final = 0.0734722 2.12539e-05 Final line search alpha, max atom move = 1 2.12539e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31861 | 0.31861 | 0.31861 | 0.0 | 84.00 Neigh | 0.0093262 | 0.0093262 | 0.0093262 | 0.0 | 2.46 Comm | 0.011907 | 0.011907 | 0.011907 | 0.0 | 3.14 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.14 Other | | 0.03884 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546350 -388.89638 -388.89638 -92.183078 -101.15569 -27.702533 -147.69101 -388.89638 0 546400 -388.89661 -388.89661 6.0532757 -0.7109514 13.357081 5.5136979 -388.89661 0 546500 -388.89662 -388.89662 0.0088311867 0.029033389 -0.016782367 0.014242538 -388.89662 0 546600 -388.89662 -388.89662 -0.012491187 -0.018053032 -0.0092908149 -0.010129715 -388.89662 0 546700 -388.89662 -388.89662 0.011917338 0.019252794 0.0051930594 0.011306162 -388.89662 0 546800 -388.89662 -388.89662 -6.3446461e-06 -0.00013952825 -0.00012953263 0.00025002694 -388.89662 0 546900 -388.89662 -388.89662 3.5922073e-07 4.1155463e-07 3.1691258e-07 3.4919499e-07 -388.89662 0 547000 -388.89662 -388.89662 3.5985037e-09 -1.5086281e-07 1.1414668e-07 4.7511643e-08 -388.89662 0 547075 -388.89662 -388.89662 -3.0300565e-10 5.7056463e-10 -7.6568303e-10 -7.1389855e-10 -388.89662 0 Loop time of 0.495455 on 1 procs for 725 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 = -388.89637769 -388.896616528 -388.896616528 Force two-norm initial, final = 0.219167 2.34515e-12 Force max component initial, final = 0.175882 9.11631e-13 Final line search alpha, max atom move = 1 9.11631e-13 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42077 | 0.42077 | 0.42077 | 0.0 | 84.93 Neigh | 0.0089605 | 0.0089605 | 0.0089605 | 0.0 | 1.81 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 3.08 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.13 Other | | 0.04968 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 547075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547075 -388.91704 -388.91704 -156.60252 -200.25465 -28.096425 -241.45647 -388.91704 0 547100 -388.91773 -388.91773 33.043745 10.988917 81.425513 6.7168037 -388.91773 0 547200 -388.91783 -388.91783 1.1119583 -2.0931542 1.8787354 3.5502935 -388.91783 0 547300 -388.91783 -388.91783 -0.64603819 -0.39874106 -0.19364568 -1.3457278 -388.91783 0 547400 -388.91783 -388.91783 -0.015984108 -0.025585843 -0.02840474 0.0060382593 -388.91783 0 547500 -388.91783 -388.91783 -0.14476653 -0.15183305 -0.13657358 -0.14589296 -388.91783 0 547600 -388.91783 -388.91783 1.6586916e-05 0.00050213409 0.0005123015 -0.00096467484 -388.91783 0 547654 -388.91783 -388.91783 7.0415655e-07 -3.3789127e-06 -3.8760596e-06 9.3674419e-06 -388.91783 0 Loop time of 0.412075 on 1 procs for 579 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917044205 -388.917826565 -388.917826565 Force two-norm initial, final = 0.383499 2.02457e-08 Force max component initial, final = 0.287499 1.11528e-08 Final line search alpha, max atom move = 1 1.11528e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34625 | 0.34625 | 0.34625 | 0.0 | 84.03 Neigh | 0.011897 | 0.011897 | 0.011897 | 0.0 | 2.89 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 3.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.13 Other | | 0.04051 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 547654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547654 -388.95191 -388.95191 -94.418064 -38.841824 -19.083742 -225.32863 -388.95191 0 547700 -388.95263 -388.95263 -6.3328219 -10.036958 5.0534825 -14.014991 -388.95263 0 547800 -388.95266 -388.95266 1.6277273 3.0654162 2.2177355 -0.39996994 -388.95266 0 547900 -388.95266 -388.95266 1.0109954 0.33144492 0.77780103 1.9237401 -388.95266 0 548000 -388.95266 -388.95266 0.58777686 0.10937655 1.1805701 0.47338389 -388.95266 0 548100 -388.95266 -388.95266 0.064491785 0.089354409 0.065651846 0.038469102 -388.95266 0 548200 -388.95266 -388.95266 -0.019113962 -0.042263128 -0.050573191 0.035494432 -388.95266 0 548214 -388.95266 -388.95266 0.0091183214 0.023542629 0.0027291223 0.0010832128 -388.95266 0 Loop time of 0.388398 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951906522 -388.952659455 -388.952659455 Force two-norm initial, final = 0.286478 3.09383e-05 Force max component initial, final = 0.268227 2.80207e-05 Final line search alpha, max atom move = 1 2.80207e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32514 | 0.32514 | 0.32514 | 0.0 | 83.71 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.40 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 3.11 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.13 Other | | 0.03735 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14339 ave 14339 max 14339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14339 Ave neighs/atom = 123.612 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548214 -388.99618 -388.99618 -82.652984 34.744019 -28.6561 -254.04687 -388.99618 0 548300 -388.99721 -388.99721 10.197676 11.392266 6.8618269 12.338936 -388.99721 0 548400 -388.99722 -388.99722 -0.18287356 -0.19003828 -0.60475633 0.24617395 -388.99722 0 548500 -388.99722 -388.99722 -0.60925963 -0.13690744 -0.81555097 -0.87532047 -388.99722 0 548600 -388.99722 -388.99722 0.22734177 0.21564874 0.23147179 0.23490477 -388.99722 0 548700 -388.99722 -388.99722 0.025180633 0.040678066 0.018230738 0.016633095 -388.99722 0 548800 -388.99722 -388.99722 0.0011696886 0.0060310023 0.012265637 -0.014787573 -388.99722 0 548900 -388.99722 -388.99722 -3.7893895e-05 0.00042869767 9.8781886e-06 -0.00055225755 -388.99722 0 549000 -388.99722 -388.99722 0.00011878518 0.00012158772 0.00012345398 0.00011131384 -388.99722 0 549037 -388.99722 -388.99722 -8.731525e-06 -9.3295257e-06 -8.6651224e-06 -8.199927e-06 -388.99722 0 Loop time of 0.551533 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996179498 -388.997223695 -388.997223695 Force two-norm initial, final = 0.324542 1.80962e-08 Force max component initial, final = 0.302364 1.11014e-08 Final line search alpha, max atom move = 1 1.11014e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46606 | 0.46606 | 0.46606 | 0.0 | 84.50 Neigh | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.65 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 3.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.13 Other | | 0.05315 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 549037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549037 -389.04981 -389.04981 -217.61361 -193.38882 -86.185853 -373.26617 -389.04981 0 549100 -389.05204 -389.05204 -1.2113723 -1.0699242 -0.63115621 -1.9330365 -389.05204 0 549200 -389.05207 -389.05207 -0.65782193 -0.14430928 -0.97747876 -0.85167774 -389.05207 0 549300 -389.05208 -389.05208 -0.021845229 -0.028924527 -0.030142434 -0.0064687273 -389.05208 0 549400 -389.05208 -389.05208 0.00016571347 0.0017154517 0.0012981429 -0.0025164542 -389.05208 0 549500 -389.05208 -389.05208 -5.7488074e-07 6.3567385e-06 5.37719e-06 -1.3458571e-05 -389.05208 0 549600 -389.05208 -389.05208 -4.5059057e-08 -4.5319197e-08 -4.4009933e-08 -4.5848041e-08 -389.05208 0 549640 -389.05208 -389.05208 5.9324834e-09 6.0104928e-09 6.3791299e-09 5.4078275e-09 -389.05208 0 Loop time of 0.423547 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049814006 -389.052076625 -389.052076625 Force two-norm initial, final = 0.533314 1.41347e-11 Force max component initial, final = 0.444191 7.58819e-12 Final line search alpha, max atom move = 1 7.58819e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 82.77 Neigh | 0.018888 | 0.018888 | 0.018888 | 0.0 | 4.46 Comm | 0.013399 | 0.013399 | 0.013399 | 0.0 | 3.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.04006 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 549640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549640 -389.11504 -389.11504 -214.66691 -157.32524 -87.643175 -399.03233 -389.11504 0 549700 -389.11769 -389.11769 -8.0587703 -10.888367 -5.3979184 -7.8900254 -389.11769 0 549800 -389.11775 -389.11775 1.7943715 2.9748555 1.639082 0.76917697 -389.11775 0 549900 -389.11775 -389.11775 1.2147164 2.0383925 1.2243622 0.38139472 -389.11775 0 550000 -389.11775 -389.11775 -0.11878247 -1.5551575 0.067912079 1.1308981 -389.11775 0 550100 -389.11775 -389.11775 -0.064591911 -0.13226671 -0.04928549 -0.01222353 -389.11775 0 550142 -389.11775 -389.11775 -0.0011600363 -0.011718565 -0.0063918823 0.014630339 -389.11775 0 Loop time of 0.345517 on 1 procs for 502 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 = -389.115039345 -389.117749766 -389.117749766 Force two-norm initial, final = 0.548674 3.31257e-05 Force max component initial, final = 0.474693 1.74035e-05 Final line search alpha, max atom move = 1 1.74035e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28213 | 0.28213 | 0.28213 | 0.0 | 81.65 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 5.65 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 3.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.12 Other | | 0.03228 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 550142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550142 -389.18625 -389.18625 -265.93388 -148.68174 -92.342275 -556.77763 -389.18625 0 550200 -389.19062 -389.19062 7.4552783 9.3177756 5.2082888 7.8397704 -389.19062 0 550300 -389.19081 -389.19081 3.5870531 4.6562286 2.6939821 3.4109485 -389.19081 0 550400 -389.19081 -389.19081 0.11128189 -0.32709471 1.058167 -0.39722661 -389.19081 0 550500 -389.19081 -389.19081 -0.014001881 0.0074804584 -0.013241464 -0.036244637 -389.19081 0 550600 -389.19081 -389.19081 -0.0014248553 -0.017112912 0.0035217152 0.0093166305 -389.19081 0 550700 -389.19081 -389.19081 0.0012126746 0.001651734 0.0010555767 0.00093071304 -389.19081 0 550800 -389.19081 -389.19081 -1.4615024e-06 -2.1780986e-07 -7.8622227e-07 -3.3804752e-06 -389.19081 0 550900 -389.19081 -389.19081 -7.6915495e-09 2.1784271e-08 -4.4834121e-08 -2.4798667e-11 -389.19081 0 551000 -389.19081 -389.19081 1.288481e-08 1.076944e-08 4.1104304e-08 -1.3219312e-08 -389.19081 0 551069 -389.19081 -389.19081 2.7379526e-10 9.55636e-12 5.9780665e-10 2.1402277e-10 -389.19081 0 Loop time of 0.651248 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186251824 -389.190813174 -389.190813174 Force two-norm initial, final = 0.721352 1.57118e-12 Force max component initial, final = 0.662131 7.10496e-13 Final line search alpha, max atom move = 1 7.10496e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53516 | 0.53516 | 0.53516 | 0.0 | 82.17 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 4.97 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 3.19 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.062 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 551069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551069 -389.26453 -389.26453 -277.61326 -117.31308 -76.815727 -638.71098 -389.26453 0 551100 -389.26901 -389.26901 -99.881215 -34.538076 -157.03059 -108.07498 -389.26901 0 551200 -389.26953 -389.26953 6.7991277 1.1460026 8.8077927 10.443588 -389.26953 0 551300 -389.26954 -389.26954 0.43810328 0.33469688 0.45137372 0.52823925 -389.26954 0 551400 -389.26954 -389.26954 0.18043192 0.14872957 0.096125882 0.29644031 -389.26954 0 551500 -389.26954 -389.26954 3.9495541e-05 -0.00016591441 0.00010144214 0.0001829589 -389.26954 0 551600 -389.26954 -389.26954 -0.00015671844 -0.00063433301 -0.00010901053 0.00027318822 -389.26954 0 551700 -389.26954 -389.26954 3.9223533e-05 3.6868661e-05 4.2979646e-05 3.7822292e-05 -389.26954 0 551762 -389.26954 -389.26954 4.6139472e-07 5.5780978e-07 4.0858241e-07 4.1779197e-07 -389.26954 0 Loop time of 0.493154 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264528959 -389.269535405 -389.269535405 Force two-norm initial, final = 0.804843 9.67307e-10 Force max component initial, final = 0.759191 6.6267e-10 Final line search alpha, max atom move = 1 6.6267e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 82.00 Neigh | 0.024233 | 0.024233 | 0.024233 | 0.0 | 4.91 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 3.25 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.04774 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551762 -389.33987 -389.33987 -201.42464 -66.897761 -39.147184 -498.22899 -389.33987 0 551800 -389.34313 -389.34313 -0.21602479 -3.4731467 2.2216666 0.6034057 -389.34313 0 551900 -389.34326 -389.34326 1.0959764 1.1923307 1.7031964 0.3924021 -389.34326 0 552000 -389.34327 -389.34327 -0.21989146 -1.7013981 0.57023946 0.4714843 -389.34327 0 552100 -389.34327 -389.34327 0.028616977 0.42014609 -0.20083239 -0.13346276 -389.34327 0 552200 -389.34327 -389.34327 -0.0012536131 0.006421218 -0.0088384761 -0.0013435812 -389.34327 0 552202 -389.34327 -389.34327 -0.0015178547 0.0041880831 -0.0046215005 -0.0041201467 -389.34327 0 Loop time of 0.303338 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339869874 -389.343271103 -389.343271103 Force two-norm initial, final = 0.62746 1.71475e-05 Force max component initial, final = 0.591935 5.48869e-06 Final line search alpha, max atom move = 1 5.48869e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25024 | 0.25024 | 0.25024 | 0.0 | 82.49 Neigh | 0.013648 | 0.013648 | 0.013648 | 0.0 | 4.50 Comm | 0.0096741 | 0.0096741 | 0.0096741 | 0.0 | 3.19 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.13 Other | | 0.02931 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 552202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552202 -389.39948 -389.39948 -126.42998 -61.869664 7.1852671 -324.60554 -389.39948 0 552300 -389.4014 -389.4014 -2.6647978 -0.58222826 -4.3277053 -3.0844599 -389.4014 0 552400 -389.40141 -389.40141 -0.088547424 -0.35970381 -0.043876894 0.13793844 -389.40141 0 552500 -389.40141 -389.40141 0.014104806 0.16690902 -0.037565872 -0.087028727 -389.40141 0 552600 -389.40141 -389.40141 0.10991117 0.07970471 0.10453877 0.14549004 -389.40141 0 552700 -389.40141 -389.40141 0.0014986902 0.0018672937 -0.0084020886 0.011030866 -389.40141 0 552800 -389.40141 -389.40141 -0.0006505709 -0.00071646643 -0.00063505489 -0.00060019138 -389.40141 0 552900 -389.40141 -389.40141 2.0053309e-05 2.4639619e-05 1.8187773e-05 1.7332535e-05 -389.40141 0 553000 -389.40141 -389.40141 -5.2966331e-07 -6.8315222e-07 -4.6819943e-07 -4.3763827e-07 -389.40141 0 553100 -389.40141 -389.40141 1.9082379e-09 5.142268e-09 -5.3948365e-09 5.9772823e-09 -389.40141 0 553151 -389.40141 -389.40141 8.7470629e-09 7.7875685e-09 9.0522284e-09 9.401392e-09 -389.40141 0 Loop time of 0.634882 on 1 procs for 949 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399478649 -389.401411327 -389.401411327 Force two-norm initial, final = 0.420063 1.84022e-11 Force max component initial, final = 0.385535 1.11673e-11 Final line search alpha, max atom move = 1 1.11673e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53146 | 0.53146 | 0.53146 | 0.0 | 83.71 Neigh | 0.021465 | 0.021465 | 0.021465 | 0.0 | 3.38 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 3.12 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.13 Other | | 0.06115 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 553151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553151 -389.43503 -389.43503 -24.696326 -28.707117 69.98061 -115.36247 -389.43503 0 553200 -389.43566 -389.43566 17.808118 29.217587 27.963823 -3.7570559 -389.43566 0 553300 -389.43567 -389.43567 0.015949997 -0.07552989 0.063610882 0.059769 -389.43567 0 553400 -389.43567 -389.43567 0.051514542 0.057757414 0.044494658 0.052291554 -389.43567 0 553500 -389.43567 -389.43567 9.8680559e-05 0.00010580808 9.1480697e-05 9.8752902e-05 -389.43567 0 553600 -389.43567 -389.43567 2.4265244e-06 2.3500644e-06 2.4847264e-06 2.4447825e-06 -389.43567 0 553625 -389.43567 -389.43567 -1.7313285e-07 -1.160669e-08 -6.5107376e-07 1.4328189e-07 -389.43567 0 Loop time of 0.313883 on 1 procs for 474 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 = -389.435033945 -389.435667264 -389.435667264 Force two-norm initial, final = 0.187393 1.18077e-09 Force max component initial, final = 0.136989 7.73015e-10 Final line search alpha, max atom move = 1 7.73015e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2643 | 0.2643 | 0.2643 | 0.0 | 84.20 Neigh | 0.0089176 | 0.0089176 | 0.0089176 | 0.0 | 2.84 Comm | 0.0098581 | 0.0098581 | 0.0098581 | 0.0 | 3.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.12 Other | | 0.03033 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 553625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553625 -389.44336 -389.44336 22.776282 27.978537 81.044928 -40.694619 -389.44336 0 553700 -389.44338 -389.44338 0.258878 0.27656974 0.54173654 -0.041672295 -389.44338 0 553800 -389.44338 -389.44338 0.1536451 0.30667512 0.083472298 0.070787881 -389.44338 0 553900 -389.44338 -389.44338 0.0080939735 0.0023025405 0.014977522 0.0070018581 -389.44338 0 553905 -389.44338 -389.44338 -0.0038787769 -0.0019104411 -0.005381063 -0.0043448264 -389.44338 0 Loop time of 0.188451 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443363163 -389.443377698 -389.443377698 Force two-norm initial, final = 0.112795 1.00127e-05 Force max component initial, final = 0.0962315 6.38896e-06 Final line search alpha, max atom move = 1 6.38896e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15962 | 0.15962 | 0.15962 | 0.0 | 84.70 Neigh | 0.0041881 | 0.0041881 | 0.0041881 | 0.0 | 2.22 Comm | 0.0057983 | 0.0057983 | 0.0057983 | 0.0 | 3.08 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.14 Other | | 0.01852 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 553905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553905 -389.41863 -389.41863 32.023143 38.135027 3.3526033 54.581799 -389.41863 0 554000 -389.41924 -389.41924 0.8919051 1.7363649 0.61437605 0.32497433 -389.41924 0 554100 -389.41924 -389.41924 0.44499667 0.24912663 0.10160467 0.98425871 -389.41924 0 554200 -389.41924 -389.41924 0.22539285 0.39884023 0.39742613 -0.12008782 -389.41924 0 554300 -389.41924 -389.41924 0.19710309 0.073236374 0.27889328 0.23917963 -389.41924 0 554400 -389.41924 -389.41924 0.018183553 0.020702585 0.018006503 0.01584157 -389.41924 0 554500 -389.41924 -389.41924 0.0024100699 0.00036478055 0.0028543652 0.0040110641 -389.41924 0 554600 -389.41924 -389.41924 0.003175561 0.00075165934 0.0042834441 0.0044915795 -389.41924 0 554700 -389.41924 -389.41924 4.6904021e-06 4.9158952e-06 4.8554632e-06 4.2998479e-06 -389.41924 0 554709 -389.41924 -389.41924 1.1215587e-07 -9.5732097e-07 8.1110217e-07 4.8268642e-07 -389.41924 0 Loop time of 0.543002 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 = -389.418627674 -389.419244017 -389.419244017 Force two-norm initial, final = 0.13233 4.11048e-09 Force max component initial, final = 0.0648109 1.13677e-09 Final line search alpha, max atom move = 1 1.13677e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4659 | 0.4659 | 0.4659 | 0.0 | 85.80 Neigh | 0.0059364 | 0.0059364 | 0.0059364 | 0.0 | 1.09 Comm | 0.016364 | 0.016364 | 0.016364 | 0.0 | 3.01 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.13 Other | | 0.05393 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 554709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554709 -389.36019 -389.36019 190.77385 159.3288 58.594637 354.39812 -389.36019 0 554800 -389.36277 -389.36277 -3.1620409 -11.980337 6.9900754 -4.4958607 -389.36277 0 554900 -389.36278 -389.36278 -2.4736855 -1.4461542 -4.432402 -1.5425004 -389.36278 0 555000 -389.36278 -389.36278 -0.76066947 -1.3668553 -1.2314515 0.31629838 -389.36278 0 555100 -389.36278 -389.36278 0.024106113 0.024868167 0.028274462 0.01917571 -389.36278 0 555200 -389.36278 -389.36278 0.00076967004 -0.0018025483 0.0026056364 0.001505922 -389.36278 0 555259 -389.36278 -389.36278 -0.00092335657 -0.00094274199 -0.00044712131 -0.0013802064 -389.36278 0 Loop time of 0.376881 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 = -389.360188851 -389.362781365 -389.362781365 Force two-norm initial, final = 0.509469 2.14832e-06 Force max component initial, final = 0.420828 1.63891e-06 Final line search alpha, max atom move = 1 1.63891e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31262 | 0.31262 | 0.31262 | 0.0 | 82.95 Neigh | 0.015109 | 0.015109 | 0.015109 | 0.0 | 4.01 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 3.17 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.14 Other | | 0.03658 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 45 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 : 555259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555259 -389.27536 -389.27536 254.81619 154.583 70.9145 538.95108 -389.27536 0 555300 -389.27976 -389.27976 8.303759 7.6020608 6.2191457 11.09007 -389.27976 0 555400 -389.27987 -389.27987 -0.33677532 -2.828299 -2.6800734 4.4980464 -389.27987 0 555500 -389.27987 -389.27987 0.0072530561 0.0098879514 -0.018537171 0.030408388 -389.27987 0 555600 -389.27987 -389.27987 0.16153346 0.17808921 0.15722051 0.14929065 -389.27987 0 555700 -389.27987 -389.27987 0.023418052 0.0052081711 0.0034669097 0.061579076 -389.27987 0 555800 -389.27987 -389.27987 6.7898766e-05 0.00044520491 0.00066528101 -0.00090678963 -389.27987 0 555900 -389.27987 -389.27987 -0.00047958372 -0.00048759559 -0.0005681265 -0.00038302907 -389.27987 0 555986 -389.27987 -389.27987 1.7559098e-08 -4.2374135e-07 -1.0126598e-06 1.4890784e-06 -389.27987 0 Loop time of 0.507576 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275360674 -389.279871704 -389.279871704 Force two-norm initial, final = 0.720628 1.27285e-08 Force max component initial, final = 0.640111 3.13805e-09 Final line search alpha, max atom move = 1 3.13805e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4181 | 0.4181 | 0.4181 | 0.0 | 82.37 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 4.54 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 3.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.13 Other | | 0.04924 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 555986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555986 -389.17501 -389.17501 221.64607 37.213017 10.868425 616.85675 -389.17501 0 556000 -389.17963 -389.17963 10.314077 7.8418534 8.9541965 14.146181 -389.17963 0 556100 -389.18036 -389.18036 17.298352 25.771354 33.749354 -7.625652 -389.18036 0 556200 -389.18039 -389.18039 0.16117079 -0.01527218 0.54599931 -0.047214755 -389.18039 0 556300 -389.18039 -389.18039 0.44567908 0.72834452 0.65872505 -0.050032318 -389.18039 0 556400 -389.18039 -389.18039 -0.0040785699 -0.00086398396 0.034025972 -0.045397697 -389.18039 0 556500 -389.18039 -389.18039 -0.00051056473 -0.0005116986 -0.00051624129 -0.00050375429 -389.18039 0 556600 -389.18039 -389.18039 -2.9122979e-05 -3.2572924e-05 -2.847661e-05 -2.6319404e-05 -389.18039 0 556700 -389.18039 -389.18039 -1.8651873e-06 -2.4436312e-06 -1.9771398e-06 -1.1747909e-06 -389.18039 0 556712 -389.18039 -389.18039 -1.4776898e-06 -1.7231958e-06 -1.4681013e-06 -1.2417723e-06 -389.18039 0 Loop time of 0.50656 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 = -389.175009739 -389.180392715 -389.180392715 Force two-norm initial, final = 0.785348 3.07244e-09 Force max component initial, final = 0.732869 2.04821e-09 Final line search alpha, max atom move = 1 2.04821e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41793 | 0.41793 | 0.41793 | 0.0 | 82.50 Neigh | 0.022394 | 0.022394 | 0.022394 | 0.0 | 4.42 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 3.22 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.15 Other | | 0.049 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 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 : 556712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556712 -389.06923 -389.06923 260.75968 46.519055 47.822931 687.93706 -389.06923 0 556800 -389.07531 -389.07531 -27.808208 -36.150704 -19.952574 -27.321346 -389.07531 0 556900 -389.07539 -389.07539 -1.8873197 -5.7449092 -2.099869 2.1828191 -389.07539 0 557000 -389.07539 -389.07539 -0.19436092 -0.29927002 -0.2858781 0.0020653595 -389.07539 0 557100 -389.07539 -389.07539 -0.0060676371 -0.11984869 0.03185254 0.069793234 -389.07539 0 557200 -389.07539 -389.07539 0.0050770178 0.034523742 0.027065737 -0.046358426 -389.07539 0 557300 -389.07539 -389.07539 -0.034016666 -0.011091991 -0.079170611 -0.011787394 -389.07539 0 557335 -389.07539 -389.07539 -0.00021590585 0.0089277225 0.0018723612 -0.011447801 -389.07539 0 Loop time of 0.470094 on 1 procs for 623 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 = -389.069226298 -389.075390608 -389.075390608 Force two-norm initial, final = 0.86983 2.66935e-05 Force max component initial, final = 0.817567 1.36023e-05 Final line search alpha, max atom move = 1 1.36023e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3742 | 0.3742 | 0.3742 | 0.0 | 79.60 Neigh | 0.034763 | 0.034763 | 0.034763 | 0.0 | 7.39 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.13 Other | | 0.04467 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 557335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557335 -389.02352 -389.02352 195.38585 47.830793 131.56669 406.76007 -389.02352 0 557400 -389.02541 -389.02541 1.2905317 3.098409 4.0733701 -3.3001839 -389.02541 0 557500 -389.02546 -389.02546 0.27272336 0.38713856 0.19038134 0.24065019 -389.02546 0 557600 -389.02546 -389.02546 0.071322938 0.20687809 -0.015394562 0.022485282 -389.02546 0 557700 -389.02546 -389.02546 0.090374091 0.091328504 0.096564035 0.083229734 -389.02546 0 557800 -389.02546 -389.02546 0.14772265 0.14705778 -0.021698659 0.31780884 -389.02546 0 557900 -389.02546 -389.02546 0.0021927909 -0.003243304 0.012071508 -0.0022498312 -389.02546 0 558000 -389.02546 -389.02546 -5.1739176e-05 -7.6841521e-05 1.9107089e-06 -8.0286714e-05 -389.02546 0 558100 -389.02546 -389.02546 -2.18052e-07 -2.1487449e-07 -2.1122774e-07 -2.2805376e-07 -389.02546 0 558191 -389.02546 -389.02546 2.3546546e-08 -6.976607e-10 1.5739681e-08 5.5597618e-08 -389.02546 0 Loop time of 0.587831 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023519627 -389.025463033 -389.025463033 Force two-norm initial, final = 0.53079 7.23532e-11 Force max component initial, final = 0.483601 6.60977e-11 Final line search alpha, max atom move = 1 6.60977e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48415 | 0.48415 | 0.48415 | 0.0 | 82.36 Neigh | 0.027299 | 0.027299 | 0.027299 | 0.0 | 4.64 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.21 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.13 Other | | 0.05661 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 558191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558191 -388.91591 -388.91591 351.07651 189.93039 78.162388 785.13676 -388.91591 0 558200 -388.92128 -388.92128 -175.55922 -300.98774 -449.25567 223.56575 -388.92128 0 558300 -388.92407 -388.92407 -15.782374 -22.77618 -13.938531 -10.63241 -388.92407 0 558400 -388.92423 -388.92423 0.7366784 0.84183569 0.77368721 0.59451229 -388.92423 0 558500 -388.92423 -388.92423 0.71640742 0.95362079 0.37616542 0.81943604 -388.92423 0 558600 -388.92423 -388.92423 0.38741868 0.044130858 0.11323974 1.0048854 -388.92423 0 558700 -388.92423 -388.92423 0.16251987 0.12333802 0.11940496 0.24481664 -388.92423 0 558800 -388.92423 -388.92423 0.16667288 0.21556553 0.008866739 0.27558636 -388.92423 0 558900 -388.92423 -388.92423 -0.026385097 -0.046238291 -0.03311796 0.00020096088 -388.92423 0 559000 -388.92423 -388.92423 -0.17386891 -0.21499475 -0.14890153 -0.15771045 -388.92423 0 559100 -388.92423 -388.92423 -0.015644129 -0.031347633 -0.015293853 -0.00029090065 -388.92423 0 559200 -388.92423 -388.92423 -0.02194042 0.0034949754 0.025277273 -0.094593507 -388.92423 0 559300 -388.92423 -388.92423 -0.0084965839 -0.0097623132 -0.0013616638 -0.014365775 -388.92423 0 559306 -388.92423 -388.92423 -0.0049297429 -0.0039402039 0.012940776 -0.023789801 -388.92423 0 Loop time of 0.777623 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915907386 -388.924233654 -388.924233654 Force two-norm initial, final = 1.00888 3.30855e-05 Force max component initial, final = 0.933764 2.82894e-05 Final line search alpha, max atom move = 1 2.82894e-05 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64454 | 0.64454 | 0.64454 | 0.0 | 82.89 Neigh | 0.033136 | 0.033136 | 0.033136 | 0.0 | 4.26 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 3.15 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.04 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.13 Other | | 0.07418 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 559306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559306 -388.83377 -388.83377 411.59286 306.83179 123.47217 804.47463 -388.83377 0 559400 -388.84351 -388.84351 -12.429336 -97.36441 40.074463 20.00194 -388.84351 0 559500 -388.84367 -388.84367 3.6805074 5.3599448 4.1345883 1.5469892 -388.84367 0 559600 -388.84368 -388.84368 -1.4646892 -1.2806199 -1.5532672 -1.5601805 -388.84368 0 559700 -388.84368 -388.84368 -0.24154516 -0.46033203 -0.72575651 0.46145307 -388.84368 0 559800 -388.84368 -388.84368 -0.38826483 -0.62163677 -0.22106693 -0.32209079 -388.84368 0 559900 -388.84368 -388.84368 -0.085494548 -0.17328938 -0.028788941 -0.054405328 -388.84368 0 560000 -388.84368 -388.84368 -0.025552966 -0.054524829 -0.0072003585 -0.01493371 -388.84368 0 560100 -388.84368 -388.84368 0.17804915 0.17620731 0.13049784 0.22744232 -388.84368 0 560175 -388.84368 -388.84368 0.017582543 0.029865789 0.015584186 0.0072976539 -388.84368 0 Loop time of 0.614709 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 = -388.833767434 -388.843677357 -388.843677357 Force two-norm initial, final = 1.07148 4.78135e-05 Force max component initial, final = 0.957445 3.55773e-05 Final line search alpha, max atom move = 1 3.55773e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4996 | 0.4996 | 0.4996 | 0.0 | 81.27 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 5.79 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 3.26 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.13 Other | | 0.05851 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560175 -388.7749 -388.7749 233.99401 149.51164 51.92939 500.541 -388.7749 0 560200 -388.77888 -388.77888 5.1212982 30.85212 -14.042864 -1.4453607 -388.77888 0 560300 -388.77937 -388.77937 -0.0097840355 1.751565 -4.0345961 2.253679 -388.77937 0 560400 -388.77942 -388.77942 -1.0794287 -1.7925435 -0.58378321 -0.86195932 -388.77942 0 560500 -388.77942 -388.77942 0.2179703 0.065872219 0.29717612 0.29086255 -388.77942 0 560600 -388.77942 -388.77942 0.0020001316 -0.00026607519 0.0062982961 -3.1826214e-05 -388.77942 0 560630 -388.77942 -388.77942 0.0071092433 0.0076427428 0.0070552089 0.0066297783 -388.77942 0 Loop time of 0.334207 on 1 procs for 455 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 = -388.774904687 -388.779424274 -388.779424274 Force two-norm initial, final = 0.656804 1.82539e-05 Force max component initial, final = 0.596278 9.10875e-06 Final line search alpha, max atom move = 1 9.10875e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2536 | 0.2536 | 0.2536 | 0.0 | 75.88 Neigh | 0.03936 | 0.03936 | 0.03936 | 0.0 | 11.78 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 3.47 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.12 Other | | 0.02916 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 560630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560630 -388.72448 -388.72448 202.64227 154.3176 53.247092 400.36212 -388.72448 0 560700 -388.72788 -388.72788 13.089213 -15.235421 39.375442 15.127619 -388.72788 0 560800 -388.728 -388.728 1.3942125 6.5925158 -2.8928116 0.48293337 -388.728 0 560900 -388.72801 -388.72801 0.0047023336 0.77092403 -0.71907876 -0.037738266 -388.72801 0 561000 -388.72801 -388.72801 -0.012749063 -0.030656072 -0.01755514 0.0099640229 -388.72801 0 561100 -388.72801 -388.72801 -0.0093740518 -0.00037263733 -0.01669155 -0.011057968 -388.72801 0 561200 -388.72801 -388.72801 -0.0011093632 -0.00091497744 -0.00075473667 -0.0016583755 -388.72801 0 561225 -388.72801 -388.72801 0.00010023154 0.0003299887 0.00018564997 -0.00021494406 -388.72801 0 Loop time of 0.393321 on 1 procs for 595 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 = -388.724482853 -388.728012666 -388.728012666 Force two-norm initial, final = 0.541059 5.37761e-07 Force max component initial, final = 0.477177 3.9347e-07 Final line search alpha, max atom move = 1 3.9347e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33208 | 0.33208 | 0.33208 | 0.0 | 84.43 Neigh | 0.010224 | 0.010224 | 0.010224 | 0.0 | 2.60 Comm | 0.012192 | 0.012192 | 0.012192 | 0.0 | 3.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.13 Other | | 0.03819 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561225 -388.6885 -388.6885 216.3758 254.9123 59.773153 334.44194 -388.6885 0 561300 -388.69157 -388.69157 16.059332 -1.038425 13.69892 35.5175 -388.69157 0 561400 -388.69168 -388.69168 -5.9646491 -11.686534 -3.2408873 -2.9665256 -388.69168 0 561500 -388.69169 -388.69169 -0.28350423 0.022817023 0.40063603 -1.2739657 -388.69169 0 561600 -388.69169 -388.69169 0.27816451 0.27540941 0.28251914 0.27656499 -388.69169 0 561700 -388.69169 -388.69169 0.3700178 0.49456615 0.33729403 0.27819323 -388.69169 0 561800 -388.69169 -388.69169 0.060854003 0.052126249 -0.013713727 0.14414949 -388.69169 0 561900 -388.69169 -388.69169 0.21296182 0.23421117 0.16613742 0.23853687 -388.69169 0 562000 -388.69169 -388.69169 -0.012891464 0.047094216 -0.093299733 0.0075311251 -388.69169 0 562100 -388.69169 -388.69169 -0.00041730738 -0.0011732396 0.00078393167 -0.00086261416 -388.69169 0 562200 -388.69169 -388.69169 -5.3439204e-06 2.2821505e-05 2.2319293e-06 -4.1085195e-05 -388.69169 0 562282 -388.69169 -388.69169 -5.1624384e-09 -2.4506399e-07 3.931941e-07 -1.6361743e-07 -388.69169 0 Loop time of 0.721483 on 1 procs for 1057 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 = -388.688495958 -388.691686173 -388.691686173 Force two-norm initial, final = 0.525167 1.00199e-09 Force max component initial, final = 0.398806 4.69229e-10 Final line search alpha, max atom move = 0.5 2.34615e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59713 | 0.59713 | 0.59713 | 0.0 | 82.76 Neigh | 0.031178 | 0.031178 | 0.031178 | 0.0 | 4.32 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 3.18 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.06913 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562282 -388.66988 -388.66988 218.07636 363.07632 53.145602 238.00715 -388.66988 0 562300 -388.67153 -388.67153 43.004508 148.40303 62.255755 -81.645255 -388.67153 0 562400 -388.67244 -388.67244 -0.37186623 3.8758509 -6.7068544 1.7154048 -388.67244 0 562500 -388.67248 -388.67248 -0.28905866 -0.38523799 -0.2921308 -0.1898072 -388.67248 0 562600 -388.67248 -388.67248 -0.32674361 -0.17794924 -0.30957075 -0.49271084 -388.67248 0 562700 -388.67248 -388.67248 -0.00081359075 0.0010508464 0.0014635638 -0.0049551825 -388.67248 0 562800 -388.67248 -388.67248 -2.6672828e-05 -0.00026371916 -0.00057577482 0.0007594755 -388.67248 0 562900 -388.67248 -388.67248 0.00079423186 0.00072117643 0.00090524953 0.00075626961 -388.67248 0 563000 -388.67248 -388.67248 1.7007283e-06 2.0962134e-05 9.3124709e-06 -2.517242e-05 -388.67248 0 563039 -388.67248 -388.67248 2.7080332e-06 2.2087775e-05 2.6207039e-06 -1.6584379e-05 -388.67248 0 Loop time of 0.503538 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669880618 -388.672479901 -388.672479901 Force two-norm initial, final = 0.531624 3.36671e-08 Force max component initial, final = 0.433205 2.63635e-08 Final line search alpha, max atom move = 1 2.63635e-08 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41248 | 0.41248 | 0.41248 | 0.0 | 81.92 Neigh | 0.026017 | 0.026017 | 0.026017 | 0.0 | 5.17 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 3.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.04791 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563039 -388.66515 -388.66515 54.067297 65.514934 21.275452 75.411506 -388.66515 0 563100 -388.66545 -388.66545 -49.792689 -3.0687996 -60.88081 -85.428456 -388.66545 0 563200 -388.66552 -388.66552 7.0006612 6.2993417 5.3819637 9.3206782 -388.66552 0 563300 -388.66552 -388.66552 -0.65888289 -0.29516287 -1.2344968 -0.446989 -388.66552 0 563400 -388.66552 -388.66552 0.07624401 -0.020125962 0.36915868 -0.12030068 -388.66552 0 563500 -388.66552 -388.66552 0.082710758 0.035760132 0.11303732 0.099334825 -388.66552 0 563600 -388.66552 -388.66552 0.055748301 0.020938426 0.040562715 0.10574376 -388.66552 0 563700 -388.66552 -388.66552 -0.031816516 -0.050859872 -0.0012258856 -0.04336379 -388.66552 0 563800 -388.66552 -388.66552 0.010280162 0.0094779519 0.011315504 0.010047029 -388.66552 0 563900 -388.66552 -388.66552 2.923718e-05 4.6967762e-05 2.9383051e-06 3.7805471e-05 -388.66552 0 564000 -388.66552 -388.66552 7.424196e-08 4.2979177e-07 -3.5977123e-07 1.5270534e-07 -388.66552 0 564100 -388.66552 -388.66552 1.827841e-08 2.4108537e-08 4.1758136e-08 -1.1031443e-08 -388.66552 0 564200 -388.66552 -388.66552 9.825231e-10 -1.1339491e-09 3.941488e-09 1.4003037e-10 -388.66552 0 564211 -388.66552 -388.66552 1.6292448e-09 1.517872e-09 2.0190263e-09 1.3508361e-09 -388.66552 0 Loop time of 0.791593 on 1 procs for 1172 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 = -388.665153873 -388.665521741 -388.665521741 Force two-norm initial, final = 0.12696 4.53991e-12 Force max component initial, final = 0.0900393 2.41143e-12 Final line search alpha, max atom move = 1 2.41143e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66288 | 0.66288 | 0.66288 | 0.0 | 83.74 Neigh | 0.023861 | 0.023861 | 0.023861 | 0.0 | 3.01 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 3.23 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.13 Other | | 0.07805 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 564211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564211 -388.66488 -388.66488 -22.896219 -8.6939692 -29.74042 -30.254267 -388.66488 0 564300 -388.66491 -388.66491 -0.15525826 0.16343559 -0.81954571 0.19033534 -388.66491 0 564400 -388.66491 -388.66491 0.019974883 -0.10994145 -0.095605784 0.26547188 -388.66491 0 564500 -388.66491 -388.66491 0.050363146 0.015613377 0.082322095 0.053153965 -388.66491 0 564600 -388.66491 -388.66491 -0.00056077872 -0.0013749929 6.2909762e-06 -0.00031363428 -388.66491 0 564700 -388.66491 -388.66491 -7.4585154e-05 0.00031980244 -0.00029863964 -0.00024491826 -388.66491 0 564729 -388.66491 -388.66491 1.6774252e-05 9.341911e-05 0.00017013678 -0.00021323314 -388.66491 0 Loop time of 0.350921 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 = -388.664878266 -388.664909517 -388.664909517 Force two-norm initial, final = 0.0522469 3.91961e-07 Force max component initial, final = 0.0361318 2.54663e-07 Final line search alpha, max atom move = 1 2.54663e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29762 | 0.29762 | 0.29762 | 0.0 | 84.81 Neigh | 0.0066049 | 0.0066049 | 0.0066049 | 0.0 | 1.88 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 3.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.13 Other | | 0.0351 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14251 ave 14251 max 14251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14251 Ave neighs/atom = 122.853 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 : 564729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564729 -388.67055 -388.67055 -130.28574 -147.93238 -75.920955 -167.00389 -388.67055 0 564800 -388.67179 -388.67179 -0.53485233 3.2904993 -2.4775195 -2.4175368 -388.67179 0 564900 -388.67191 -388.67191 -29.18062 -20.883658 -42.547978 -24.110223 -388.67191 0 565000 -388.67192 -388.67192 -0.24972469 -0.38108212 -0.24830673 -0.11978524 -388.67192 0 565100 -388.67192 -388.67192 0.027430438 0.0451529 0.095515741 -0.058377327 -388.67192 0 565200 -388.67192 -388.67192 0.020734231 0.022487199 0.020380222 0.019335273 -388.67192 0 565300 -388.67192 -388.67192 0.0030103677 0.0053953967 0.00069994864 0.0029357577 -388.67192 0 565400 -388.67192 -388.67192 3.6042316e-07 1.6938284e-06 -2.1513414e-07 -3.974248e-07 -388.67192 0 565500 -388.67192 -388.67192 -2.1305382e-08 -2.2703914e-08 -2.8774597e-08 -1.2437633e-08 -388.67192 0 565570 -388.67192 -388.67192 -1.1726884e-08 -1.3834466e-08 -1.3334761e-08 -8.0114239e-09 -388.67192 0 Loop time of 0.590232 on 1 procs for 841 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 = -388.670549904 -388.671918106 -388.671918106 Force two-norm initial, final = 0.287058 2.80259e-11 Force max component initial, final = 0.19943 1.65127e-11 Final line search alpha, max atom move = 1 1.65127e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48416 | 0.48416 | 0.48416 | 0.0 | 82.03 Neigh | 0.029907 | 0.029907 | 0.029907 | 0.0 | 5.07 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 3.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.13 Other | | 0.05643 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 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 : 565570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565570 -388.69243 -388.69243 -245.69003 -347.06382 -85.930339 -304.07592 -388.69243 0 565600 -388.69501 -388.69501 59.887593 79.630405 23.607623 76.424753 -388.69501 0 565700 -388.69602 -388.69602 -3.8770498 -16.915656 4.0344379 1.2500686 -388.69602 0 565800 -388.69608 -388.69608 0.066819009 1.0518791 -0.27711093 -0.57431111 -388.69608 0 565900 -388.69608 -388.69608 -0.73383952 -0.94460521 -0.9863022 -0.27061116 -388.69608 0 566000 -388.69608 -388.69608 1.2236785 1.0157366 1.4059439 1.249355 -388.69608 0 566100 -388.69608 -388.69608 0.028567882 0.030394078 0.014974427 0.040335143 -388.69608 0 566200 -388.69608 -388.69608 0.13921295 0.21418539 0.17328917 0.030164296 -388.69608 0 566300 -388.69608 -388.69608 0.030820928 0.10027102 -0.015597443 0.0077892061 -388.69608 0 566400 -388.69608 -388.69608 -3.9610693e-05 -4.4469611e-05 -6.7095463e-05 -7.2670049e-06 -388.69608 0 566500 -388.69608 -388.69608 -5.7198844e-05 -5.2641975e-05 -5.6567125e-05 -6.2387432e-05 -388.69608 0 566600 -388.69608 -388.69608 -6.5782065e-06 -7.2881882e-06 -5.8083579e-06 -6.6380734e-06 -388.69608 0 566665 -388.69608 -388.69608 -9.2744902e-08 -8.8999228e-08 -1.0860223e-07 -8.0633253e-08 -388.69608 0 Loop time of 0.738624 on 1 procs for 1095 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692434173 -388.696081186 -388.696081186 Force two-norm initial, final = 0.571019 2.53013e-10 Force max component initial, final = 0.414225 1.29491e-10 Final line search alpha, max atom move = 1 1.29491e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62155 | 0.62155 | 0.62155 | 0.0 | 84.15 Neigh | 0.021542 | 0.021542 | 0.021542 | 0.0 | 2.92 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 3.10 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.14 Other | | 0.07143 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566665 -388.73459 -388.73459 -216.2826 -218.96499 -79.478747 -350.40406 -388.73459 0 566700 -388.73784 -388.73784 -7.5012907 -13.23084 -10.674529 1.4014965 -388.73784 0 566800 -388.73811 -388.73811 -0.36961802 -2.1833684 7.0176608 -5.9431465 -388.73811 0 566900 -388.73811 -388.73811 -3.3823494 -1.525281 -3.7859897 -4.8357776 -388.73811 0 567000 -388.73813 -388.73813 0.026743505 0.0064043483 -0.007846069 0.081672236 -388.73813 0 567100 -388.73813 -388.73813 -0.30127491 -0.26343237 -0.2858423 -0.35455005 -388.73813 0 567200 -388.73813 -388.73813 0.028435908 -0.0082249151 0.054669809 0.038862831 -388.73813 0 567300 -388.73813 -388.73813 -0.0010469475 0.00084484047 -0.0031830428 -0.00080264017 -388.73813 0 567400 -388.73813 -388.73813 -0.00047861177 -0.00035127493 -0.00043311725 -0.00065144312 -388.73813 0 567453 -388.73813 -388.73813 0.00025228101 0.00017500055 0.00034986009 0.0002319824 -388.73813 0 Loop time of 0.576828 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734585524 -388.738126771 -388.738126771 Force two-norm initial, final = 0.520442 5.42891e-07 Force max component initial, final = 0.417904 4.16969e-07 Final line search alpha, max atom move = 1 4.16969e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4625 | 0.4625 | 0.4625 | 0.0 | 80.18 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 7.03 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 3.30 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.05388 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 567453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567453 -388.79113 -388.79113 -194.52541 -131.06695 -66.262915 -386.24637 -388.79113 0 567500 -388.79448 -388.79448 -21.479968 -37.898939 -43.902286 17.361321 -388.79448 0 567600 -388.79475 -388.79475 -16.76232 -15.682706 -13.393972 -21.21028 -388.79475 0 567700 -388.79476 -388.79476 -0.17356359 -2.6666093 1.0630946 1.0828239 -388.79476 0 567800 -388.79476 -388.79476 -0.033038774 -0.036536347 -0.037484514 -0.025095462 -388.79476 0 567900 -388.79476 -388.79476 -0.01809523 0.0079206864 -0.025860992 -0.036345385 -388.79476 0 568000 -388.79476 -388.79476 4.4549572e-05 -0.00011694848 0.00019040731 6.0189891e-05 -388.79476 0 568100 -388.79476 -388.79476 4.5334763e-06 3.277093e-05 -1.4175913e-05 -4.9945886e-06 -388.79476 0 568200 -388.79476 -388.79476 -5.9194328e-06 -1.8816914e-05 8.9748167e-07 1.6113401e-07 -388.79476 0 568300 -388.79476 -388.79476 2.3953962e-07 2.8288484e-07 2.8467679e-07 1.5105722e-07 -388.79476 0 568321 -388.79476 -388.79476 -1.6021213e-08 -2.2299701e-08 -8.5767499e-08 6.0003561e-08 -388.79476 0 Loop time of 0.616099 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 = -388.791127648 -388.79476185 -388.79476185 Force two-norm initial, final = 0.517841 1.33179e-10 Force max component initial, final = 0.460398 1.02177e-10 Final line search alpha, max atom move = 1 1.02177e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48639 | 0.48639 | 0.48639 | 0.0 | 78.95 Neigh | 0.053427 | 0.053427 | 0.053427 | 0.0 | 8.67 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.32 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.05494 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 156 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 : 568321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568321 -388.8597 -388.8597 -209.47626 -125.32737 -57.791471 -445.30993 -388.8597 0 568400 -388.86401 -388.86401 -4.3846456 -0.3743636 -5.7136575 -7.0659158 -388.86401 0 568500 -388.86406 -388.86406 1.6046449 0.88303771 2.8047558 1.1261413 -388.86406 0 568600 -388.86406 -388.86406 0.48417491 -0.35521244 0.87070797 0.9370292 -388.86406 0 568700 -388.86406 -388.86406 0.0063544369 0.32345218 -0.14674469 -0.15764418 -388.86406 0 568800 -388.86406 -388.86406 -0.002222118 -0.018722267 -0.0092903351 0.021346248 -388.86406 0 568900 -388.86406 -388.86406 0.0001367727 9.5968235e-05 0.00012792575 0.00018642411 -388.86406 0 569000 -388.86406 -388.86406 7.617772e-07 4.3192687e-05 -2.9387456e-05 -1.1519899e-05 -388.86406 0 569100 -388.86406 -388.86406 -4.0455908e-08 3.1027576e-07 7.0930531e-08 -5.0257402e-07 -388.86406 0 569200 -388.86406 -388.86406 2.740097e-11 1.4801884e-08 1.0302446e-08 -2.5022128e-08 -388.86406 0 569215 -388.86406 -388.86406 3.0255659e-09 3.1131993e-11 2.0735317e-09 6.9720339e-09 -388.86406 0 Loop time of 0.646597 on 1 procs for 894 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859698181 -388.864057778 -388.864057778 Force two-norm initial, final = 0.586414 1.04857e-11 Force max component initial, final = 0.530556 8.30719e-12 Final line search alpha, max atom move = 1 8.30719e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53243 | 0.53243 | 0.53243 | 0.0 | 82.34 Neigh | 0.03068 | 0.03068 | 0.03068 | 0.0 | 4.74 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 3.17 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.13 Other | | 0.06194 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 88 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 : 569215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569215 -388.94174 -388.94174 -309.34332 -292.51427 -90.688719 -544.82698 -388.94174 0 569300 -388.9476 -388.9476 3.7784434 5.2602172 6.8493764 -0.77426355 -388.9476 0 569400 -388.94766 -388.94766 -1.6114909 -1.6395152 -1.4962168 -1.6987407 -388.94766 0 569500 -388.94766 -388.94766 -0.00022878414 -0.019619411 -0.052844834 0.071777892 -388.94766 0 569600 -388.94766 -388.94766 -0.019714986 0.15542588 -0.21603148 0.0014606466 -388.94766 0 569700 -388.94766 -388.94766 -0.018412695 -0.045173511 0.0068826729 -0.016947246 -388.94766 0 569800 -388.94766 -388.94766 0.0016721419 -0.005660316 0.0099773835 0.00069935815 -388.94766 0 569900 -388.94766 -388.94766 -0.01609045 -0.015327693 0.0035131291 -0.036456786 -388.94766 0 570000 -388.94766 -388.94766 0.0004697345 0.00043702075 0.00051570253 0.00045648023 -388.94766 0 570100 -388.94766 -388.94766 -5.4859778e-09 2.6490852e-07 -8.5522214e-08 -1.9584424e-07 -388.94766 0 570200 -388.94766 -388.94766 -9.4270145e-10 -2.174691e-09 9.3192841e-10 -1.5853417e-09 -388.94766 0 570271 -388.94766 -388.94766 2.3319714e-09 4.6331064e-09 5.2080438e-09 -2.8452361e-09 -388.94766 0 Loop time of 0.709046 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941741697 -388.947658227 -388.947658227 Force two-norm initial, final = 0.779213 9.00983e-12 Force max component initial, final = 0.648824 6.19791e-12 Final line search alpha, max atom move = 1 6.19791e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59421 | 0.59421 | 0.59421 | 0.0 | 83.80 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 3.32 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 3.14 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.14 Other | | 0.06793 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 70 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 : 570271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570271 -389.03911 -389.03911 -328.16059 -217.33076 -48.357636 -718.79338 -389.03911 0 570300 -389.0466 -389.0466 -29.630417 -144.19313 51.682007 3.6198681 -389.0466 0 570400 -389.04764 -389.04764 -11.352094 -27.190747 -33.030893 26.165356 -389.04764 0 570500 -389.04771 -389.04771 0.40113475 0.781669 -0.02319279 0.44492805 -389.04771 0 570600 -389.04771 -389.04771 -0.0080837101 -0.1278003 0.11743211 -0.01388294 -389.04771 0 570700 -389.04771 -389.04771 -0.0068324215 0.0079512048 -0.0099950539 -0.018453415 -389.04771 0 570800 -389.04771 -389.04771 3.4494411e-06 0.00015414728 -0.00030071821 0.00015691926 -389.04771 0 570900 -389.04771 -389.04771 3.6831049e-07 1.5174601e-06 1.5341635e-06 -1.9466921e-06 -389.04771 0 570972 -389.04771 -389.04771 -8.925325e-09 -1.0493867e-08 -7.0964227e-09 -9.185685e-09 -389.04771 0 Loop time of 0.523347 on 1 procs for 701 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 = -389.039110529 -389.047710002 -389.047710002 Force two-norm initial, final = 0.930132 3.80721e-11 Force max component initial, final = 0.855498 1.2481e-11 Final line search alpha, max atom move = 1 1.2481e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41467 | 0.41467 | 0.41467 | 0.0 | 79.23 Neigh | 0.041323 | 0.041323 | 0.041323 | 0.0 | 7.90 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.32 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.11 Other | | 0.04924 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 117 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570972 -389.15211 -389.15211 -330.79597 -142.80481 -64.904314 -784.67879 -389.15211 0 571000 -389.15936 -389.15936 27.39195 6.6451293 0.17594559 75.354776 -389.15936 0 571100 -389.16034 -389.16034 12.725296 3.2056313 8.4662617 26.503995 -389.16034 0 571200 -389.16037 -389.16037 2.8354853 1.59796 3.8715257 3.03697 -389.16037 0 571300 -389.16037 -389.16037 -0.01308989 0.031256179 0.14675498 -0.21728083 -389.16037 0 571400 -389.16037 -389.16037 0.007059961 0.0071788322 0.010528518 0.003472533 -389.16037 0 571500 -389.16037 -389.16037 1.6921055e-05 -0.00013918884 -5.0163548e-05 0.00024011556 -389.16037 0 571549 -389.16037 -389.16037 -1.0376791e-05 -1.781724e-05 -1.8104873e-06 -1.1502644e-05 -389.16037 0 Loop time of 0.438549 on 1 procs for 577 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 = -389.15210694 -389.160367184 -389.160367184 Force two-norm initial, final = 0.990243 2.64302e-08 Force max component initial, final = 0.933225 2.11757e-08 Final line search alpha, max atom move = 1 2.11757e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34237 | 0.34237 | 0.34237 | 0.0 | 78.07 Neigh | 0.040365 | 0.040365 | 0.040365 | 0.0 | 9.20 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 3.40 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04024 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 121 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 : 571549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571549 -389.26388 -389.26388 -324.68606 -153.67403 -103.25109 -717.13308 -389.26388 0 571600 -389.27074 -389.27074 -4.1521523 6.235352 0.78055611 -19.472365 -389.27074 0 571700 -389.27099 -389.27099 -13.320551 -0.32164196 -11.362164 -28.277845 -389.27099 0 571800 -389.271 -389.271 -3.5388968 -0.69696928 -6.021295 -3.8984261 -389.271 0 571900 -389.271 -389.271 -2.9636963 -2.5931939 -2.338772 -3.9591231 -389.271 0 572000 -389.27101 -389.27101 -1.4169854 -1.3231073 -0.31873758 -2.6091113 -389.27101 0 572100 -389.27101 -389.27101 -0.0064210092 -0.0078628345 -0.0095084489 -0.0018917441 -389.27101 0 572200 -389.27101 -389.27101 0.00034238709 0.00027035389 0.00046270364 0.00029410374 -389.27101 0 572220 -389.27101 -389.27101 4.5419482e-06 0.00022668647 -0.00027344977 6.0389146e-05 -389.27101 0 Loop time of 0.502684 on 1 procs for 671 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 = -389.263882201 -389.271010926 -389.271010926 Force two-norm initial, final = 0.923742 5.3827e-07 Force max component initial, final = 0.852414 3.24866e-07 Final line search alpha, max atom move = 1 3.24866e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38412 | 0.38412 | 0.38412 | 0.0 | 76.41 Neigh | 0.056064 | 0.056064 | 0.056064 | 0.0 | 11.15 Comm | 0.017307 | 0.017307 | 0.017307 | 0.0 | 3.44 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04448 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572220 -389.36174 -389.36174 -245.56505 -117.50853 -75.364631 -543.822 -389.36174 0 572300 -389.36653 -389.36653 -1.2583618 -3.3687689 -0.5555673 0.14925091 -389.36653 0 572400 -389.36657 -389.36657 -0.3381063 -0.05103572 -0.35676054 -0.60652264 -389.36657 0 572500 -389.36657 -389.36657 -2.5151689 2.0855841 -4.0957793 -5.5353116 -389.36657 0 572600 -389.36657 -389.36657 -0.028496572 -0.013015445 -0.065129189 -0.0073450821 -389.36657 0 572700 -389.36657 -389.36657 -0.024523958 -0.020718 -0.026952795 -0.025901079 -389.36657 0 572800 -389.36657 -389.36657 -0.0076014414 -0.018123415 0.010043661 -0.014724571 -389.36657 0 572900 -389.36657 -389.36657 -0.00016128851 0.00022248732 -0.00053612033 -0.00017023252 -389.36657 0 572929 -389.36657 -389.36657 0.0042493163 0.002718707 0.0064326454 0.0035965966 -389.36657 0 Loop time of 0.497339 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361744568 -389.366571285 -389.366571285 Force two-norm initial, final = 0.709714 9.35952e-06 Force max component initial, final = 0.646115 7.63975e-06 Final line search alpha, max atom move = 1 7.63975e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40796 | 0.40796 | 0.40796 | 0.0 | 82.03 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 5.33 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.19 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.12 Other | | 0.04629 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 572929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572929 -389.43597 -389.43597 -186.08539 -64.93533 -113.62376 -379.69708 -389.43597 0 573000 -389.43893 -389.43893 1.0590847 2.8636618 8.5702399 -8.2566477 -389.43893 0 573100 -389.43896 -389.43896 0.07730842 -0.14871722 0.20484325 0.17579923 -389.43896 0 573200 -389.43896 -389.43896 0.073906644 0.098953249 0.048870999 0.073895684 -389.43896 0 573300 -389.43896 -389.43896 0.092290557 0.05544107 -0.028469022 0.24989962 -389.43896 0 573400 -389.43896 -389.43896 0.0016127047 -0.014150692 0.0012417612 0.017747044 -389.43896 0 573500 -389.43896 -389.43896 0.0026141089 0.0015250201 -0.017070594 0.023387901 -389.43896 0 573600 -389.43896 -389.43896 -4.8265865e-05 8.8442959e-05 0.00034504759 -0.00057828814 -389.43896 0 573700 -389.43896 -389.43896 1.1295685e-06 1.5639341e-05 -3.3984505e-05 2.1733869e-05 -389.43896 0 573800 -389.43896 -389.43896 -8.7757383e-07 -1.8589023e-06 -6.8338423e-07 -9.0434963e-08 -389.43896 0 573842 -389.43896 -389.43896 3.5590177e-07 4.5969681e-07 4.4398553e-07 1.6402297e-07 -389.43896 0 Loop time of 0.62123 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435970026 -389.438960536 -389.438960536 Force two-norm initial, final = 0.513732 8.36376e-10 Force max component initial, final = 0.450966 5.45745e-10 Final line search alpha, max atom move = 1 5.45745e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51749 | 0.51749 | 0.51749 | 0.0 | 83.30 Neigh | 0.025373 | 0.025373 | 0.025373 | 0.0 | 4.08 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 3.13 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.05796 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 573842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573842 -389.48153 -389.48153 -100.61889 3.3371492 -118.74896 -186.44485 -389.48153 0 573900 -389.48258 -389.48258 -0.51641644 -0.38599136 -0.42769835 -0.73555963 -389.48258 0 574000 -389.48259 -389.48259 -0.10164715 -0.11531878 -0.10945812 -0.08016457 -389.48259 0 574100 -389.48259 -389.48259 0.00024310137 -0.0089191262 0.017667744 -0.0080193135 -389.48259 0 574164 -389.48259 -389.48259 -0.00065426087 -0.0011263972 -0.00068355925 -0.00015282613 -389.48259 0 Loop time of 0.224056 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481534672 -389.48259398 -389.48259398 Force two-norm initial, final = 0.287801 2.15569e-06 Force max component initial, final = 0.221377 1.33704e-06 Final line search alpha, max atom move = 1 1.33704e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18423 | 0.18423 | 0.18423 | 0.0 | 82.22 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 5.13 Comm | 0.0071077 | 0.0071077 | 0.0071077 | 0.0 | 3.17 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.12 Other | | 0.02088 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574164 -389.49494 -389.49494 -51.608142 27.358978 -91.688037 -90.495368 -389.49494 0 574200 -389.49499 -389.49499 -2.1303904 -0.3351112 0.83942909 -6.895489 -389.49499 0 574300 -389.495 -389.495 -0.67105086 -1.2958081 -2.9072428 2.1898983 -389.495 0 574400 -389.495 -389.495 1.0359126 1.2292133 1.4379034 0.44062104 -389.495 0 574500 -389.495 -389.495 -0.1123383 -0.46648217 0.0775823 0.051884974 -389.495 0 574600 -389.495 -389.495 -0.17904069 -0.1911389 -0.21455347 -0.13142971 -389.495 0 574700 -389.495 -389.495 -0.028309487 -0.034074567 -0.029381462 -0.021472433 -389.495 0 574800 -389.495 -389.495 -0.0097384305 -0.0033367743 -0.073159095 0.047280578 -389.495 0 574900 -389.495 -389.495 0.0037361387 0.003760252 0.004583551 0.0028646131 -389.495 0 575000 -389.495 -389.495 0.00026176563 -0.0014423015 0.00070690488 0.0015206935 -389.495 0 575100 -389.495 -389.495 2.9787555e-05 1.3486082e-05 3.8285926e-05 3.7590658e-05 -389.495 0 575200 -389.495 -389.495 4.1331554e-09 9.3435348e-09 -8.6920028e-09 1.1747934e-08 -389.495 0 575268 -389.495 -389.495 -5.8784943e-09 -6.8243842e-09 -5.9339803e-09 -4.8771183e-09 -389.495 0 Loop time of 0.76347 on 1 procs for 1104 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494939376 -389.494997112 -389.494997112 Force two-norm initial, final = 0.157212 3.45139e-11 Force max component initial, final = 0.10885 8.10042e-12 Final line search alpha, max atom move = 1 8.10042e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65355 | 0.65355 | 0.65355 | 0.0 | 85.60 Neigh | 0.0097501 | 0.0097501 | 0.0097501 | 0.0 | 1.28 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 3.04 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.13 Other | | 0.07573 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 575268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575268 -389.47399 -389.47399 29.694315 79.695871 -44.953601 54.340676 -389.47399 0 575300 -389.47451 -389.47451 0.84007996 2.2524359 1.041085 -0.77328102 -389.47451 0 575400 -389.47451 -389.47451 1.9035743 1.3023693 1.3094753 3.0988785 -389.47451 0 575500 -389.47452 -389.47452 0.38923139 0.49333276 -0.15731971 0.83168113 -389.47452 0 575600 -389.47452 -389.47452 0.36897712 0.78595543 -0.12674808 0.447724 -389.47452 0 575700 -389.47452 -389.47452 0.046464182 0.055068245 0.086750852 -0.0024265511 -389.47452 0 575800 -389.47452 -389.47452 0.00010658638 -5.6661172e-05 0.00031165788 6.4762445e-05 -389.47452 0 575884 -389.47452 -389.47452 0.00073365872 0.00072315557 0.0003738749 0.0011039457 -389.47452 0 Loop time of 0.426844 on 1 procs for 616 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 = -389.473991116 -389.474516014 -389.474516014 Force two-norm initial, final = 0.158738 1.63294e-06 Force max component initial, final = 0.0946069 1.31051e-06 Final line search alpha, max atom move = 1 1.31051e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36842 | 0.36842 | 0.36842 | 0.0 | 86.31 Neigh | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 0.55 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 3.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.04261 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575884 -389.42545 -389.42545 108.07981 60.798448 25.157045 238.28394 -389.42545 0 575900 -389.42685 -389.42685 -13.0568 -13.240394 -16.399767 -9.5302407 -389.42685 0 576000 -389.42695 -389.42695 -0.12272256 2.4755732 -2.05976 -0.78398082 -389.42695 0 576100 -389.42696 -389.42696 0.23725172 0.30124979 0.27768248 0.13282291 -389.42696 0 576200 -389.42696 -389.42696 0.0029628261 0.0052034454 0.0022404838 0.0014445491 -389.42696 0 576300 -389.42696 -389.42696 -5.9854252e-05 -0.00020365265 1.6672376e-05 7.4175169e-06 -389.42696 0 576400 -389.42696 -389.42696 -7.8042768e-06 1.9048667e-06 -9.3528051e-06 -1.5964892e-05 -389.42696 0 576500 -389.42696 -389.42696 -6.9923696e-09 -1.3160845e-07 1.1461215e-07 -3.9808085e-09 -389.42696 0 576551 -389.42696 -389.42696 -1.4194759e-09 7.7634426e-09 1.0600778e-09 -1.3081948e-08 -389.42696 0 Loop time of 0.473498 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 = -389.42544669 -389.426957672 -389.426957672 Force two-norm initial, final = 0.331653 2.59505e-11 Force max component initial, final = 0.282879 1.55296e-11 Final line search alpha, max atom move = 1 1.55296e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39231 | 0.39231 | 0.39231 | 0.0 | 82.85 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 4.19 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 3.15 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.13 Other | | 0.04567 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 576551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576551 -389.3572 -389.3572 163.9762 32.428809 75.104038 384.39576 -389.3572 0 576600 -389.35968 -389.35968 -32.605762 -33.441793 -39.695105 -24.680388 -389.35968 0 576700 -389.35974 -389.35974 1.2928925 1.0358041 1.4366476 1.4062258 -389.35974 0 576800 -389.35974 -389.35974 0.055714323 0.054992685 0.21016643 -0.09801615 -389.35974 0 576900 -389.35974 -389.35974 0.096191602 0.12563246 0.12335504 0.039587308 -389.35974 0 577000 -389.35974 -389.35974 -0.0021125194 -0.0026969251 -0.002152778 -0.0014878552 -389.35974 0 577100 -389.35974 -389.35974 -0.0012473943 0.0018869007 -0.0025848679 -0.0030442157 -389.35974 0 577178 -389.35974 -389.35974 -0.0006373896 -0.00090672299 -0.00045913768 -0.00054630813 -389.35974 0 Loop time of 0.437043 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357201156 -389.359738784 -389.359738784 Force two-norm initial, final = 0.504893 1.92699e-06 Force max component initial, final = 0.456404 1.07693e-06 Final line search alpha, max atom move = 1 1.07693e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35888 | 0.35888 | 0.35888 | 0.0 | 82.12 Neigh | 0.022543 | 0.022543 | 0.022543 | 0.0 | 5.16 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 3.20 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.04102 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 577178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577178 -389.27847 -389.27847 201.26492 22.443636 101.31055 480.04057 -389.27847 0 577200 -389.28153 -389.28153 -2.5273754 2.8384153 -7.9985273 -2.4220142 -389.28153 0 577300 -389.2818 -389.2818 -1.7725459 -0.52505973 13.859157 -18.651735 -389.2818 0 577400 -389.28181 -389.28181 0.38888793 0.27585908 0.60630677 0.28449793 -389.28181 0 577500 -389.28181 -389.28181 0.51672326 1.0495943 0.091430272 0.4091452 -389.28181 0 577600 -389.28181 -389.28181 0.026265776 -0.0050452408 0.1038288 -0.019986227 -389.28181 0 577700 -389.28181 -389.28181 -0.076298891 -0.083671398 -0.068007856 -0.07721742 -389.28181 0 577800 -389.28181 -389.28181 -0.014685898 -0.035875216 0.0084725301 -0.016655009 -389.28181 0 577900 -389.28181 -389.28181 0.00016502233 0.00099444254 -0.0046658183 0.0041664428 -389.28181 0 578000 -389.28181 -389.28181 0.00031994549 0.00031975751 0.00035400521 0.00028607376 -389.28181 0 578100 -389.28181 -389.28181 -1.3294715e-05 -1.5954881e-05 4.0079079e-06 -2.7937171e-05 -389.28181 0 578200 -389.28181 -389.28181 -2.3001345e-07 1.1090464e-07 -3.8534369e-07 -4.1560129e-07 -389.28181 0 578213 -389.28181 -389.28181 5.3388378e-07 1.4289928e-06 -9.68482e-07 1.1411405e-06 -389.28181 0 Loop time of 0.717416 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278468065 -389.281810436 -389.281810436 Force two-norm initial, final = 0.62117 2.46036e-09 Force max component initial, final = 0.570095 1.69776e-09 Final line search alpha, max atom move = 1 1.69776e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60205 | 0.60205 | 0.60205 | 0.0 | 83.92 Neigh | 0.022703 | 0.022703 | 0.022703 | 0.0 | 3.16 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 3.11 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.14 Other | | 0.06917 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 578213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578213 -389.19936 -389.19936 207.32081 21.352711 105.74406 494.86567 -389.19936 0 578300 -389.20262 -389.20262 2.1336629 10.16352 1.8402169 -5.602748 -389.20262 0 578400 -389.20266 -389.20266 8.798673 5.1374312 12.052869 9.2057191 -389.20266 0 578500 -389.20266 -389.20266 0.13093289 0.6054113 0.0077689058 -0.22038155 -389.20266 0 578600 -389.20266 -389.20266 -0.29346098 -0.28495656 -0.31780136 -0.27762502 -389.20266 0 578700 -389.20266 -389.20266 0.014961278 -0.021620445 0.050608306 0.015895973 -389.20266 0 578800 -389.20266 -389.20266 -0.0002325536 -5.1363523e-05 -0.00024920781 -0.00039708948 -389.20266 0 578801 -389.20266 -389.20266 1.5667528e-05 0.0003463229 -0.00043145151 0.0001321312 -389.20266 0 Loop time of 0.427443 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 = -389.199355881 -389.202662911 -389.202662911 Force two-norm initial, final = 0.636621 7.19231e-07 Force max component initial, final = 0.587874 5.1271e-07 Final line search alpha, max atom move = 1 5.1271e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34599 | 0.34599 | 0.34599 | 0.0 | 80.94 Neigh | 0.027301 | 0.027301 | 0.027301 | 0.0 | 6.39 Comm | 0.013775 | 0.013775 | 0.013775 | 0.0 | 3.22 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.13 Other | | 0.03972 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 578801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578801 -389.12699 -389.12699 198.63088 54.200249 87.397973 454.29442 -389.12699 0 578900 -389.12971 -389.12971 -1.6950111 1.2403649 -5.0485125 -1.2768857 -389.12971 0 579000 -389.12972 -389.12972 -2.6438808 -2.1079991 -1.7848876 -4.0387556 -389.12972 0 579100 -389.12972 -389.12972 0.13413911 0.16190444 0.28611752 -0.045604614 -389.12972 0 579200 -389.12972 -389.12972 0.15043802 0.12599794 0.14354346 0.18177266 -389.12972 0 579300 -389.12972 -389.12972 0.069591258 -0.13193098 0.19008388 0.15062088 -389.12972 0 579400 -389.12972 -389.12972 0.075114011 0.16885316 0.059980994 -0.0034921195 -389.12972 0 579500 -389.12972 -389.12972 0.067529455 0.056124864 0.1004294 0.046034103 -389.12972 0 579600 -389.12972 -389.12972 3.1683405e-05 0.00056442341 -0.0010199961 0.00055062286 -389.12972 0 579700 -389.12972 -389.12972 6.157086e-05 7.6986212e-05 1.2768209e-05 9.4958158e-05 -389.12972 0 579784 -389.12972 -389.12972 4.9556158e-05 6.0707225e-05 4.3136073e-05 4.4825177e-05 -389.12972 0 Loop time of 0.681457 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12699428 -389.129723775 -389.129723775 Force two-norm initial, final = 0.583596 1.03696e-07 Force max component initial, final = 0.539847 7.21626e-08 Final line search alpha, max atom move = 1 7.21626e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56742 | 0.56742 | 0.56742 | 0.0 | 83.27 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 4.03 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.12 Other | | 0.06446 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 579784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579784 -389.06641 -389.06641 194.1874 98.606853 72.539627 411.41573 -389.06641 0 579800 -389.06825 -389.06825 -80.885406 -99.329375 -91.050272 -52.276573 -389.06825 0 579900 -389.06862 -389.06862 1.0000843 0.66672171 1.4252649 0.9082663 -389.06862 0 580000 -389.06863 -389.06863 0.45538473 0.71153047 0.3158313 0.33879244 -389.06863 0 580100 -389.06863 -389.06863 0.57433848 0.78424195 0.90307306 0.035700419 -389.06863 0 580200 -389.06863 -389.06863 -0.0043179808 -0.03502339 -0.0064781681 0.028547616 -389.06863 0 580300 -389.06863 -389.06863 -0.025793862 -0.03126232 -0.01335158 -0.032767687 -389.06863 0 580400 -389.06863 -389.06863 -0.00050091754 -0.00052828005 -0.00039977437 -0.0005746982 -389.06863 0 580477 -389.06863 -389.06863 -3.4096499e-07 4.4837649e-07 -7.3954873e-07 -7.3172273e-07 -389.06863 0 Loop time of 0.49481 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 = -389.066408484 -389.068632263 -389.068632263 Force two-norm initial, final = 0.534199 1.20407e-08 Force max component initial, final = 0.489047 3.92933e-09 Final line search alpha, max atom move = 1 3.92933e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39868 | 0.39868 | 0.39868 | 0.0 | 80.57 Neigh | 0.034409 | 0.034409 | 0.034409 | 0.0 | 6.95 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 3.25 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.12 Other | | 0.04493 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580477 -389.01988 -389.01988 76.869954 -74.753867 12.539211 292.82452 -389.01988 0 580500 -389.02079 -389.02079 -17.917145 -30.096924 -26.934672 3.2801619 -389.02079 0 580600 -389.02096 -389.02096 0.30770375 0.47248326 0.34783477 0.10279323 -389.02096 0 580700 -389.02097 -389.02097 0.42991528 0.20824132 0.36843749 0.71306703 -389.02097 0 580800 -389.02097 -389.02097 0.30474709 0.46384771 0.26762906 0.1827645 -389.02097 0 580900 -389.02097 -389.02097 0.020649852 0.063790567 0.011301993 -0.013143004 -389.02097 0 581000 -389.02097 -389.02097 0.0055731158 0.010277383 0.0045082523 0.0019337116 -389.02097 0 581100 -389.02097 -389.02097 0.024947806 0.048063485 0.039120377 -0.012340444 -389.02097 0 581200 -389.02097 -389.02097 -0.00041982615 -0.00018434177 -0.0004147667 -0.00066036998 -389.02097 0 581278 -389.02097 -389.02097 2.2546548e-07 -3.4828735e-06 -2.1819968e-06 6.3412667e-06 -389.02097 0 Loop time of 0.560784 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019880512 -389.020967502 -389.020967502 Force two-norm initial, final = 0.37502 5.38641e-08 Force max component initial, final = 0.348194 1.20542e-08 Final line search alpha, max atom move = 1 1.20542e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45696 | 0.45696 | 0.45696 | 0.0 | 81.49 Neigh | 0.032762 | 0.032762 | 0.032762 | 0.0 | 5.84 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 3.19 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.12 Other | | 0.05234 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581278 -388.98406 -388.98406 99.386922 24.38814 3.7896518 269.98297 -388.98406 0 581300 -388.98477 -388.98477 -5.0238327 -22.870197 -0.73978252 8.538481 -388.98477 0 581400 -388.98492 -388.98492 0.81563776 4.006376 1.5345198 -3.0939825 -388.98492 0 581500 -388.98492 -388.98492 0.55109158 0.37701773 0.88879577 0.38746125 -388.98492 0 581600 -388.98492 -388.98492 -0.10743261 -0.010812065 -0.078288382 -0.23319737 -388.98492 0 581700 -388.98492 -388.98492 0.0054055338 0.0062652382 0.0005748355 0.0093765276 -388.98492 0 581800 -388.98492 -388.98492 0.00035700301 -3.1219202e-05 0.00055419056 0.00054803766 -388.98492 0 581900 -388.98492 -388.98492 3.5730165e-06 8.4580305e-06 1.865899e-06 3.9512002e-07 -388.98492 0 582000 -388.98492 -388.98492 -3.6503213e-08 4.2990867e-08 -4.1871598e-08 -1.1062891e-07 -388.98492 0 582100 -388.98492 -388.98492 -1.0605767e-08 1.105275e-08 -4.7273854e-09 -3.8142665e-08 -388.98492 0 582200 -388.98492 -388.98492 -7.1434713e-09 -9.3201374e-09 -1.746432e-08 5.3540437e-09 -388.98492 0 582210 -388.98492 -388.98492 -8.6243726e-09 -2.7871252e-08 -4.5329719e-09 6.5311067e-09 -388.98492 0 Loop time of 0.661566 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 = -388.984055461 -388.984917985 -388.984917985 Force two-norm initial, final = 0.334433 3.78342e-11 Force max component initial, final = 0.321087 3.31531e-11 Final line search alpha, max atom move = 1 3.31531e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55177 | 0.55177 | 0.55177 | 0.0 | 83.40 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 3.80 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 3.11 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.13 Other | | 0.06306 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 582210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582210 -388.96274 -388.96274 167.04332 200.80841 18.684673 281.63687 -388.96274 0 582300 -388.96363 -388.96363 -0.77644133 0.4895994 -0.087700233 -2.7312232 -388.96363 0 582400 -388.96363 -388.96363 -0.90813242 0.46776271 -2.2735755 -0.91858448 -388.96363 0 582500 -388.96363 -388.96363 -0.46515134 -0.74032945 -0.11944493 -0.53567963 -388.96363 0 582600 -388.96363 -388.96363 -0.40387997 -0.44040644 -0.40496989 -0.36626359 -388.96363 0 582700 -388.96363 -388.96363 -0.030219597 -0.079822972 0.014060527 -0.024896347 -388.96363 0 582800 -388.96363 -388.96363 -0.0012401438 -0.0014126733 -0.0013049573 -0.0010028008 -388.96363 0 582900 -388.96363 -388.96363 -3.0669451e-06 3.7884809e-06 5.471584e-06 -1.84609e-05 -388.96363 0 583000 -388.96363 -388.96363 1.889437e-08 -1.2731779e-07 1.1337686e-07 7.0624038e-08 -388.96363 0 583100 -388.96363 -388.96363 8.991586e-10 2.1814735e-09 -1.1837991e-09 1.6998014e-09 -388.96363 0 583123 -388.96363 -388.96363 6.6540104e-09 7.8366568e-09 8.6840237e-09 3.4413507e-09 -388.96363 0 Loop time of 0.639036 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 = -388.962740654 -388.963634418 -388.963634418 Force two-norm initial, final = 0.419482 1.59764e-11 Force max component initial, final = 0.335014 1.0335e-11 Final line search alpha, max atom move = 1 1.0335e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52751 | 0.52751 | 0.52751 | 0.0 | 82.55 Neigh | 0.030033 | 0.030033 | 0.030033 | 0.0 | 4.70 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 3.17 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.13 Other | | 0.06022 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 583123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583123 -388.95745 -388.95745 93.157492 70.824719 15.143349 193.50441 -388.95745 0 583200 -388.95775 -388.95775 2.855665 -3.419612 9.2317959 2.7548109 -388.95775 0 583300 -388.95776 -388.95776 -0.50356968 -0.44772648 -0.63926682 -0.42371572 -388.95776 0 583400 -388.95776 -388.95776 0.053041731 0.084086438 -0.14693101 0.22196976 -388.95776 0 583500 -388.95776 -388.95776 -0.0010553057 -0.022086671 0.031969511 -0.013048758 -388.95776 0 583600 -388.95776 -388.95776 4.5054814e-05 0.00019228865 -0.00039547644 0.00033835223 -388.95776 0 583700 -388.95776 -388.95776 1.4162707e-07 5.2507846e-07 4.9345185e-07 -5.936491e-07 -388.95776 0 583800 -388.95776 -388.95776 -1.3147183e-07 -5.0606862e-07 1.7146627e-07 -5.981312e-08 -388.95776 0 583893 -388.95776 -388.95776 1.3162284e-07 1.5395913e-07 1.7372852e-07 6.7180867e-08 -388.95776 0 Loop time of 0.535116 on 1 procs for 770 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 = -388.957449269 -388.957760349 -388.957760349 Force two-norm initial, final = 0.248172 2.8886e-10 Force max component initial, final = 0.23025 2.06776e-10 Final line search alpha, max atom move = 1 2.06776e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44705 | 0.44705 | 0.44705 | 0.0 | 83.54 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 3.39 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.13 Other | | 0.05217 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 583893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583893 -388.96325 -388.96325 -8.6485324 -105.53346 4.7642464 74.823615 -388.96325 0 583900 -388.96331 -388.96331 7.4421779 -2.5790885 12.256952 12.64867 -388.96331 0 584000 -388.96333 -388.96333 -2.0121928 -3.5682427 -0.16815791 -2.3001779 -388.96333 0 584100 -388.96333 -388.96333 -1.0121771 -0.80428767 0.10588385 -2.3381275 -388.96333 0 584200 -388.96333 -388.96333 -0.91470333 -2.1156821 0.012125283 -0.64055312 -388.96333 0 584300 -388.96333 -388.96333 0.091650293 0.16726654 0.41411968 -0.30643533 -388.96333 0 584400 -388.96333 -388.96333 -0.029590963 0.00010099515 -0.047709317 -0.041164566 -388.96333 0 584500 -388.96333 -388.96333 0.00011159507 0.00034639855 2.330873e-05 -3.4922076e-05 -388.96333 0 584600 -388.96333 -388.96333 -1.2684767e-07 2.6981134e-08 -5.0030504e-07 9.2780896e-08 -388.96333 0 584700 -388.96333 -388.96333 9.491962e-09 1.431671e-07 7.6560693e-08 -1.9125191e-07 -388.96333 0 584747 -388.96333 -388.96333 9.8210169e-09 2.5600373e-08 -6.3476873e-10 4.4974465e-09 -388.96333 0 Loop time of 0.547932 on 1 procs for 854 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 = -388.963247111 -388.963329006 -388.963329006 Force two-norm initial, final = 0.156788 3.59841e-11 Force max component initial, final = 0.125597 3.04723e-11 Final line search alpha, max atom move = 1 3.04723e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47265 | 0.47265 | 0.47265 | 0.0 | 86.26 Neigh | 0.0043583 | 0.0043583 | 0.0043583 | 0.0 | 0.80 Comm | 0.016451 | 0.016451 | 0.016451 | 0.0 | 3.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.14 Other | | 0.05354 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 584747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584747 -388.98307 -388.98307 -127.7542 -157.56068 -24.393026 -201.3089 -388.98307 0 584800 -388.9836 -388.9836 18.636639 28.188494 14.679261 13.042163 -388.9836 0 584900 -388.98361 -388.98361 1.0096875 1.2476174 0.12623674 1.6552085 -388.98361 0 585000 -388.98361 -388.98361 0.56199569 0.34282334 1.6465681 -0.30340434 -388.98361 0 585100 -388.98361 -388.98361 2.0688065 2.7404534 0.93343176 2.5325343 -388.98361 0 585200 -388.98361 -388.98361 0.017402101 0.0090460835 0.00069235158 0.042467869 -388.98361 0 585300 -388.98361 -388.98361 -0.0016823569 0.00079558852 -0.0080778498 0.0022351904 -388.98361 0 585400 -388.98361 -388.98361 -1.9386371e-07 7.6068002e-05 -9.5988501e-05 1.9338908e-05 -388.98361 0 585500 -388.98361 -388.98361 3.270042e-09 -1.7061387e-08 2.771975e-08 -8.4823733e-10 -388.98361 0 585600 -388.98361 -388.98361 2.7460204e-10 -9.9387667e-09 -1.3591671e-09 1.212174e-08 -388.98361 0 585644 -388.98361 -388.98361 4.5109437e-09 4.8955255e-09 6.2691082e-09 2.3681973e-09 -388.98361 0 Loop time of 0.602847 on 1 procs for 897 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 = -388.983073787 -388.983612424 -388.983612424 Force two-norm initial, final = 0.313933 1.01969e-11 Force max component initial, final = 0.239582 7.4588e-12 Final line search alpha, max atom move = 1 7.4588e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51563 | 0.51563 | 0.51563 | 0.0 | 85.53 Neigh | 0.0088637 | 0.0088637 | 0.0088637 | 0.0 | 1.47 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 3.05 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.14 Other | | 0.05899 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585644 -389.01527 -389.01527 -63.422187 8.0418033 -10.017329 -188.29104 -389.01527 0 585700 -389.01579 -389.01579 -3.6471036 -8.4591826 1.3566512 -3.8387793 -389.01579 0 585800 -389.0158 -389.0158 -0.38583391 0.68229226 -1.9366661 0.096872062 -389.0158 0 585900 -389.0158 -389.0158 -0.52566188 -0.402674 -0.76812063 -0.40619101 -389.0158 0 586000 -389.0158 -389.0158 0.14661493 1.3974173 0.49547839 -1.4530509 -389.0158 0 586100 -389.0158 -389.0158 0.00050126709 -0.0045025979 0.0075521435 -0.0015457443 -389.0158 0 586175 -389.0158 -389.0158 0.00070278273 -0.004805499 0.010435249 -0.0035214016 -389.0158 0 Loop time of 0.370083 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 = -389.015273809 -389.015801889 -389.015801889 Force two-norm initial, final = 0.236997 1.46854e-05 Force max component initial, final = 0.224046 1.24149e-05 Final line search alpha, max atom move = 1 1.24149e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30892 | 0.30892 | 0.30892 | 0.0 | 83.47 Neigh | 0.013552 | 0.013552 | 0.013552 | 0.0 | 3.66 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 3.14 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.13 Other | | 0.03544 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 586175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586175 -389.05629 -389.05629 -88.339728 7.5051951 -35.684405 -236.83997 -389.05629 0 586200 -389.05714 -389.05714 0.92620955 3.5085659 -30.639876 29.909939 -389.05714 0 586300 -389.05718 -389.05718 -2.7466663 -5.3655187 -1.4154414 -1.4590387 -389.05718 0 586400 -389.05719 -389.05719 -1.436713 -3.0604438 -0.13359992 -1.1160953 -389.05719 0 586500 -389.05719 -389.05719 -1.5635257 -1.6824546 -0.36365192 -2.6444707 -389.05719 0 586600 -389.05719 -389.05719 0.007336015 0.016662993 -0.043694201 0.049039252 -389.05719 0 586700 -389.05719 -389.05719 -0.0025523855 -0.010536168 -0.0050215461 0.0079005579 -389.05719 0 586723 -389.05719 -389.05719 0.012059222 0.012116546 0.01005703 0.01400409 -389.05719 0 Loop time of 0.381425 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056285636 -389.057188105 -389.057188105 Force two-norm initial, final = 0.302015 3.14913e-05 Force max component initial, final = 0.281784 1.66624e-05 Final line search alpha, max atom move = 1 1.66624e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31521 | 0.31521 | 0.31521 | 0.0 | 82.64 Neigh | 0.017501 | 0.017501 | 0.017501 | 0.0 | 4.59 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.13 Other | | 0.0361 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 586723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586723 -389.1083 -389.1083 -179.72726 -136.11161 -76.815646 -326.25452 -389.1083 0 586800 -389.11002 -389.11002 -0.20232795 1.0990829 -1.5295723 -0.17649448 -389.11002 0 586900 -389.11004 -389.11004 -1.1435013 -3.5913889 -0.23994229 0.40082723 -389.11004 0 587000 -389.11004 -389.11004 -0.14233424 -0.1309738 -0.165178 -0.13085093 -389.11004 0 587100 -389.11004 -389.11004 0.0078441775 -0.31146179 0.088985752 0.24600857 -389.11004 0 587200 -389.11004 -389.11004 -0.0044618821 -0.020419445 0.0060231638 0.0010106348 -389.11004 0 587300 -389.11004 -389.11004 -0.01282416 0.036361311 -0.054720476 -0.020113314 -389.11004 0 587400 -389.11004 -389.11004 -0.0013487298 0.00030719607 -0.0060255435 0.001672158 -389.11004 0 587500 -389.11004 -389.11004 -7.8808511e-05 -0.00018884126 0.00042756248 -0.00047514676 -389.11004 0 587600 -389.11004 -389.11004 -1.1447579e-05 2.8202933e-06 -1.6347784e-05 -2.0815245e-05 -389.11004 0 587700 -389.11004 -389.11004 -2.9578336e-09 7.91393e-08 -1.800279e-08 -7.0010011e-08 -389.11004 0 587800 -389.11004 -389.11004 7.9449358e-08 -9.9570759e-09 1.1138214e-07 1.3692301e-07 -389.11004 0 587867 -389.11004 -389.11004 -6.1448541e-09 -3.6517812e-09 -6.9422374e-10 -1.4088557e-08 -389.11004 0 Loop time of 0.74486 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108304689 -389.11003771 -389.11003771 Force two-norm initial, final = 0.452176 2.04237e-11 Force max component initial, final = 0.388107 1.67587e-11 Final line search alpha, max atom move = 1 1.67587e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63105 | 0.63105 | 0.63105 | 0.0 | 84.72 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 2.50 Comm | 0.023447 | 0.023447 | 0.023447 | 0.0 | 3.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.13 Other | | 0.07062 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587867 -389.16938 -389.16938 -174.38195 -97.048336 -80.861482 -345.23603 -389.16938 0 587900 -389.17136 -389.17136 22.652724 22.065867 20.678452 25.213852 -389.17136 0 588000 -389.17146 -389.17146 1.7839106 0.52238945 5.5501324 -0.72079011 -389.17146 0 588100 -389.17146 -389.17146 0.16019227 0.26511317 0.6574469 -0.44198324 -389.17146 0 588200 -389.17146 -389.17146 0.31969352 0.94236546 0.24336241 -0.22664731 -389.17146 0 588300 -389.17146 -389.17146 0.029714937 0.047902777 0.11896279 -0.07772076 -389.17146 0 588400 -389.17146 -389.17146 -0.00097162749 -0.0093556646 -0.0020047679 0.00844555 -389.17146 0 588500 -389.17146 -389.17146 -0.0099182701 -0.00052227479 -0.02225227 -0.0069802652 -389.17146 0 588600 -389.17146 -389.17146 2.5951718e-05 4.5633858e-05 -9.8170308e-05 0.0001303916 -389.17146 0 588700 -389.17146 -389.17146 -2.8781154e-07 -2.8998067e-06 2.1627841e-06 -1.2641194e-07 -389.17146 0 588800 -389.17146 -389.17146 8.9125054e-09 9.1318904e-09 1.2241459e-08 5.3641665e-09 -389.17146 0 588894 -389.17146 -389.17146 -8.8318456e-09 -1.0863092e-08 -8.8749151e-09 -6.7575302e-09 -389.17146 0 Loop time of 0.696104 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169380472 -389.171463214 -389.171463214 Force two-norm initial, final = 0.463762 1.88018e-11 Force max component initial, final = 0.410578 1.29162e-11 Final line search alpha, max atom move = 1 1.29162e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58956 | 0.58956 | 0.58956 | 0.0 | 84.69 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.49 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 3.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.13 Other | | 0.067 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 588894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588894 -389.23427 -389.23427 -254.20238 -122.77911 -94.574784 -545.25323 -389.23427 0 588900 -389.2367 -389.2367 164.1161 141.10133 114.11314 237.13384 -389.2367 0 589000 -389.23828 -389.23828 -14.111318 -6.0634674 -13.948383 -22.322102 -389.23828 0 589100 -389.23831 -389.23831 -2.3949467 -4.5245721 -0.57669554 -2.0835725 -389.23831 0 589200 -389.23832 -389.23832 -3.6873067 -7.35019 -3.9545822 0.24285218 -389.23832 0 589300 -389.23833 -389.23833 0.18130127 0.14026255 0.29087055 0.11277071 -389.23833 0 589400 -389.23833 -389.23833 -0.03770575 -0.046979307 -0.066130175 -7.767808e-06 -389.23833 0 589500 -389.23833 -389.23833 -0.05765965 -0.040901713 -0.067169705 -0.064907531 -389.23833 0 589600 -389.23833 -389.23833 0.025044293 0.27701753 0.10103124 -0.3029159 -389.23833 0 589700 -389.23833 -389.23833 -0.0007509725 -0.0053067186 -0.00037407438 0.0034278755 -389.23833 0 589800 -389.23833 -389.23833 6.0677609e-05 3.4113114e-05 0.00013508928 1.2830433e-05 -389.23833 0 589822 -389.23833 -389.23833 1.7441399e-05 -2.8282432e-05 0.00042945277 -0.00034884614 -389.23833 0 Loop time of 0.666614 on 1 procs for 928 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234268131 -389.238327636 -389.238327636 Force two-norm initial, final = 0.698081 6.92707e-07 Force max component initial, final = 0.648284 5.10312e-07 Final line search alpha, max atom move = 1 5.10312e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5444 | 0.5444 | 0.5444 | 0.0 | 81.67 Neigh | 0.035889 | 0.035889 | 0.035889 | 0.0 | 5.38 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 3.24 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.13 Other | | 0.06371 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589822 -389.30448 -389.30448 -259.22179 -108.58012 -90.143307 -578.94193 -389.30448 0 589900 -389.30849 -389.30849 25.986891 18.595477 38.34279 21.022407 -389.30849 0 590000 -389.30857 -389.30857 0.63184738 0.57440524 0.73931816 0.58181873 -389.30857 0 590100 -389.30857 -389.30857 -0.79206882 -1.690664 -0.54913808 -0.1364044 -389.30857 0 590197 -389.30857 -389.30857 0.07750435 0.069492612 0.071143862 0.091876577 -389.30857 0 Loop time of 0.283201 on 1 procs for 375 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 = -389.304483102 -389.30856977 -389.30856977 Force two-norm initial, final = 0.733298 0.000176181 Force max component initial, final = 0.688021 0.000109204 Final line search alpha, max atom move = 1 0.000109204 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22293 | 0.22293 | 0.22293 | 0.0 | 78.72 Neigh | 0.022849 | 0.022849 | 0.022849 | 0.0 | 8.07 Comm | 0.0095377 | 0.0095377 | 0.0095377 | 0.0 | 3.37 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.12 Other | | 0.02748 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590197 -389.36846 -389.36846 -183.11221 -68.740354 -54.947331 -425.64895 -389.36846 0 590200 -389.36868 -389.36868 175.80066 83.028605 70.245684 374.12768 -389.36868 0 590300 -389.37101 -389.37101 1.8903999 1.8256908 2.1724822 1.6730267 -389.37101 0 590400 -389.37102 -389.37102 -0.42610586 -0.037283475 -0.50628609 -0.73474802 -389.37102 0 590500 -389.37102 -389.37102 -0.82766401 -0.95635711 -0.45055744 -1.0760775 -389.37102 0 590600 -389.37102 -389.37102 0.03278087 0.024591081 0.035697374 0.038054156 -389.37102 0 590700 -389.37102 -389.37102 0.0064129711 0.008201354 0.00074938117 0.010288178 -389.37102 0 590797 -389.37102 -389.37102 0.0011720662 0.0011811557 0.0014358991 0.00089914394 -389.37102 0 Loop time of 0.420557 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 = -389.368456592 -389.371023744 -389.371023744 Force two-norm initial, final = 0.541189 2.45572e-06 Force max component initial, final = 0.505637 1.70519e-06 Final line search alpha, max atom move = 1 1.70519e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34711 | 0.34711 | 0.34711 | 0.0 | 82.54 Neigh | 0.018349 | 0.018349 | 0.018349 | 0.0 | 4.36 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 3.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.13 Other | | 0.04097 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 590797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590797 -389.41451 -389.41451 -101.34573 -59.710679 -5.3136857 -239.01283 -389.41451 0 590800 -389.41464 -389.41464 150.83835 96.582341 17.409806 338.5229 -389.41464 0 590900 -389.41572 -389.41572 -13.671388 -16.469093 -12.712742 -11.832329 -389.41572 0 591000 -389.41573 -389.41573 -0.25402694 0.046678533 -0.45992255 -0.34883679 -389.41573 0 591100 -389.41573 -389.41573 -0.092124639 0.030170806 -0.23027496 -0.076269763 -389.41573 0 591200 -389.41573 -389.41573 -0.0080114185 0.062227287 -0.13028583 0.044024287 -389.41573 0 591300 -389.41573 -389.41573 -0.007770766 -0.0078774175 -0.0094885297 -0.0059463508 -389.41573 0 591400 -389.41573 -389.41573 0.012822176 0.014593567 0.012546968 0.011325992 -389.41573 0 591500 -389.41573 -389.41573 9.3335772e-05 0.00014036221 0.00015391704 -1.4271935e-05 -389.41573 0 591600 -389.41573 -389.41573 4.7028554e-06 3.6952512e-06 5.1144074e-06 5.2989078e-06 -389.41573 0 591700 -389.41573 -389.41573 -2.6453318e-08 -7.3065514e-08 -3.1999961e-08 2.5705522e-08 -389.41573 0 591784 -389.41573 -389.41573 -1.2017907e-08 -7.5792327e-09 -1.140847e-08 -1.7066019e-08 -389.41573 0 Loop time of 0.669869 on 1 procs for 987 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 = -389.414514894 -389.415727319 -389.415727319 Force two-norm initial, final = 0.315951 2.60461e-11 Force max component initial, final = 0.283849 2.02689e-11 Final line search alpha, max atom move = 1 2.02689e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56745 | 0.56745 | 0.56745 | 0.0 | 84.71 Neigh | 0.014691 | 0.014691 | 0.014691 | 0.0 | 2.19 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 3.09 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.13 Other | | 0.06597 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 591784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591784 -389.43506 -389.43506 -12.87675 -36.43907 54.579895 -56.771074 -389.43506 0 591800 -389.43531 -389.43531 -13.010942 -20.086416 6.885835 -25.832245 -389.43531 0 591900 -389.43535 -389.43535 -0.36660459 -0.19813006 -0.49922907 -0.40245463 -389.43535 0 592000 -389.43535 -389.43535 0.13032042 0.036096379 0.11859997 0.2362649 -389.43535 0 592100 -389.43535 -389.43535 0.19129016 0.36852894 -0.1168789 0.32222043 -389.43535 0 592200 -389.43535 -389.43535 0.018792934 0.053063853 0.040233769 -0.03691882 -389.43535 0 592300 -389.43535 -389.43535 -0.072707287 -0.069268756 -0.089011639 -0.059841465 -389.43535 0 592400 -389.43535 -389.43535 -0.024319742 -0.025669442 -0.027243452 -0.020046332 -389.43535 0 592500 -389.43535 -389.43535 0.0091526508 0.0053923337 0.0050396485 0.01702597 -389.43535 0 592507 -389.43535 -389.43535 -0.0019562601 -0.0024952937 -0.0030241323 -0.00034935422 -389.43535 0 Loop time of 0.482077 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435062851 -389.435346036 -389.435346036 Force two-norm initial, final = 0.118443 5.18921e-06 Force max component initial, final = 0.06741 3.59036e-06 Final line search alpha, max atom move = 1 3.59036e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41388 | 0.41388 | 0.41388 | 0.0 | 85.85 Neigh | 0.0052905 | 0.0052905 | 0.0052905 | 0.0 | 1.10 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 3.03 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.13 Other | | 0.04749 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592507 -389.42912 -389.42912 54.980215 51.882887 106.13286 6.9249002 -389.42912 0 592600 -389.42927 -389.42927 -0.53164065 -0.43215969 0.28435956 -1.4471218 -389.42927 0 592700 -389.42927 -389.42927 -0.18035279 -0.39836074 -0.016386157 -0.12631149 -389.42927 0 592800 -389.42927 -389.42927 -0.091969009 -0.14667275 -0.14345342 0.014219144 -389.42927 0 592900 -389.42927 -389.42927 0.0010024836 0.0053929431 0.00066303329 -0.0030485255 -389.42927 0 593000 -389.42927 -389.42927 -4.6175273e-06 3.9241458e-05 -1.8155306e-05 -3.4938734e-05 -389.42927 0 593057 -389.42927 -389.42927 -2.3302027e-06 -3.613263e-05 1.0373884e-05 1.8768138e-05 -389.42927 0 Loop time of 0.375924 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429119512 -389.429268249 -389.429268249 Force two-norm initial, final = 0.148874 6.48792e-08 Force max component initial, final = 0.126014 4.29038e-08 Final line search alpha, max atom move = 1 4.29038e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32079 | 0.32079 | 0.32079 | 0.0 | 85.33 Neigh | 0.0048664 | 0.0048664 | 0.0048664 | 0.0 | 1.29 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 3.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.13 Other | | 0.0382 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593057 -389.39166 -389.39166 107.9805 62.927618 87.865593 173.1483 -389.39166 0 593100 -389.3929 -389.3929 11.071801 30.611468 -12.433538 15.037472 -389.3929 0 593200 -389.39291 -389.39291 -0.35869663 -0.51134208 -0.27374127 -0.29100654 -389.39291 0 593300 -389.39291 -389.39291 -0.065929667 -0.11148832 -0.015156929 -0.071143757 -389.39291 0 593400 -389.39291 -389.39291 -0.044736855 -0.054368131 -0.052149127 -0.027693308 -389.39291 0 593500 -389.39291 -389.39291 0.00754622 0.0090584858 0.0067997816 0.0067803927 -389.39291 0 593600 -389.39291 -389.39291 -6.902001e-05 -5.1692895e-06 -0.00012691782 -7.4972921e-05 -389.39291 0 593700 -389.39291 -389.39291 -1.885437e-07 -1.2070381e-06 -5.4757262e-07 1.1889796e-06 -389.39291 0 593748 -389.39291 -389.39291 4.3577663e-08 5.4562829e-08 4.8525674e-08 2.7644485e-08 -389.39291 0 Loop time of 0.473749 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391656326 -389.392913276 -389.392913276 Force two-norm initial, final = 0.2824 1.21653e-10 Force max component initial, final = 0.205597 6.48004e-11 Final line search alpha, max atom move = 1 6.48004e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39635 | 0.39635 | 0.39635 | 0.0 | 83.66 Neigh | 0.015599 | 0.015599 | 0.015599 | 0.0 | 3.29 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 3.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.14 Other | | 0.04615 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 593748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593748 -389.32317 -389.32317 232.85121 154.90571 105.53631 438.11162 -389.32317 0 593800 -389.3265 -389.3265 0.091754702 -0.67135738 -0.77005384 1.7166753 -389.3265 0 593900 -389.32656 -389.32656 -0.089766958 -1.7283464 0.044183196 1.4148623 -389.32656 0 594000 -389.32656 -389.32656 0.064495009 0.010747959 0.13481328 0.047923785 -389.32656 0 594100 -389.32656 -389.32656 0.0016873303 0.054822308 -0.0067942028 -0.042966114 -389.32656 0 594140 -389.32656 -389.32656 -0.010009402 -0.010109105 -0.011273076 -0.0086460245 -389.32656 0 Loop time of 0.282834 on 1 procs for 392 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 = -389.323165385 -389.326555499 -389.326555499 Force two-norm initial, final = 0.611519 2.87583e-05 Force max component initial, final = 0.520282 1.33903e-05 Final line search alpha, max atom move = 1 1.33903e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22902 | 0.22902 | 0.22902 | 0.0 | 80.97 Neigh | 0.017356 | 0.017356 | 0.017356 | 0.0 | 6.14 Comm | 0.0093014 | 0.0093014 | 0.0093014 | 0.0 | 3.29 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.11 Other | | 0.02676 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 594140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594140 -389.23062 -389.23062 283.48162 169.11821 74.425198 606.90144 -389.23062 0 594200 -389.23584 -389.23584 -42.228394 -32.687927 -36.289225 -57.708031 -389.23584 0 594300 -389.23592 -389.23592 0.84646149 0.97791379 0.69375859 0.86771209 -389.23592 0 594400 -389.23592 -389.23592 0.33801017 0.32534673 0.33562195 0.35306183 -389.23592 0 594500 -389.23592 -389.23592 0.06269561 0.067362168 0.077253534 0.043471129 -389.23592 0 594600 -389.23592 -389.23592 0.011673527 0.015594001 0.010329441 0.0090971395 -389.23592 0 594700 -389.23592 -389.23592 -4.9828747e-05 5.7314124e-06 -5.1889041e-05 -0.00010332861 -389.23592 0 594800 -389.23592 -389.23592 7.4184149e-07 -2.8268449e-05 5.8666049e-05 -2.8172075e-05 -389.23592 0 594900 -389.23592 -389.23592 -1.5431906e-07 -1.4669657e-07 -1.591464e-07 -1.5711421e-07 -389.23592 0 595000 -389.23592 -389.23592 -4.5933812e-09 -1.9760476e-08 -7.1502592e-09 1.3130592e-08 -389.23592 0 595040 -389.23592 -389.23592 -2.1830437e-08 -3.6550629e-08 -2.6668914e-08 -2.2717693e-09 -389.23592 0 Loop time of 0.639209 on 1 procs for 900 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230623941 -389.235916783 -389.235916783 Force two-norm initial, final = 0.805099 5.6955e-11 Force max component initial, final = 0.720916 4.34347e-11 Final line search alpha, max atom move = 1 4.34347e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52967 | 0.52967 | 0.52967 | 0.0 | 82.86 Neigh | 0.023861 | 0.023861 | 0.023861 | 0.0 | 3.73 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 3.27 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.06376 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 595040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595040 -389.12321 -389.12321 294.08701 106.43184 65.503556 710.32565 -389.12321 0 595100 -389.12988 -389.12988 15.68339 13.333964 -5.529007 39.245213 -389.12988 0 595200 -389.13001 -389.13001 -3.6378821 -5.7593854 -0.93471964 -4.2195411 -389.13001 0 595300 -389.13001 -389.13001 -1.1744852 -1.1881203 0.10641207 -2.4417474 -389.13001 0 595400 -389.13002 -389.13002 -2.5985015 -3.2520354 -1.9322274 -2.6112418 -389.13002 0 595500 -389.13002 -389.13002 -0.87826418 -0.94585844 -0.83984255 -0.84909156 -389.13002 0 595600 -389.13002 -389.13002 -0.52920835 -0.58621708 -0.56791547 -0.43349251 -389.13002 0 595700 -389.13002 -389.13002 -0.28160935 -0.10533206 -0.35150513 -0.38799086 -389.13002 0 595800 -389.13002 -389.13002 5.7748341e-05 0.00036578985 0.0001752075 -0.00036775233 -389.13002 0 595826 -389.13002 -389.13002 -0.00071742723 0.013668483 -0.018623844 0.00280308 -389.13002 0 Loop time of 0.557817 on 1 procs for 786 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 = -389.123213377 -389.13001765 -389.13001765 Force two-norm initial, final = 0.909986 2.82127e-05 Force max component initial, final = 0.844049 2.21395e-05 Final line search alpha, max atom move = 1 2.21395e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45115 | 0.45115 | 0.45115 | 0.0 | 80.88 Neigh | 0.034168 | 0.034168 | 0.034168 | 0.0 | 6.13 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 3.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.13 Other | | 0.05314 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 595826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595826 -389.01367 -389.01367 274.61956 68.290626 22.446535 733.12152 -389.01367 0 595900 -389.02053 -389.02053 -52.674402 -66.023343 -77.867957 -14.131907 -389.02053 0 596000 -389.02074 -389.02074 4.0337902 0.85823714 4.3956337 6.8474997 -389.02074 0 596100 -389.02074 -389.02074 0.06458225 0.16977435 0.26387295 -0.23990054 -389.02074 0 596200 -389.02074 -389.02074 -0.15406722 -0.10528013 -0.25886859 -0.098052943 -389.02074 0 596300 -389.02074 -389.02074 0.031718551 0.10241143 0.048989432 -0.056245209 -389.02074 0 596400 -389.02074 -389.02074 0.065436532 0.082910484 0.040022994 0.073376117 -389.02074 0 596500 -389.02074 -389.02074 0.032998929 0.12102924 -0.053869036 0.031836585 -389.02074 0 596600 -389.02074 -389.02074 0.01841544 0.021208293 0.016938149 0.017099877 -389.02074 0 596700 -389.02074 -389.02074 -0.00037878738 -0.00034513147 -0.00046940034 -0.00032183032 -389.02074 0 596780 -389.02074 -389.02074 -5.8413467e-06 3.4119897e-05 -6.8581433e-05 1.6937496e-05 -389.02074 0 Loop time of 0.679907 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013670617 -389.020738738 -389.020738738 Force two-norm initial, final = 0.924318 9.50506e-08 Force max component initial, final = 0.871508 8.15722e-08 Final line search alpha, max atom move = 1 8.15722e-08 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54865 | 0.54865 | 0.54865 | 0.0 | 80.70 Neigh | 0.043579 | 0.043579 | 0.043579 | 0.0 | 6.41 Comm | 0.022359 | 0.022359 | 0.022359 | 0.0 | 3.29 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Other | | 0.06428 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 125 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 : 596780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596780 -388.97354 -388.97354 227.34034 71.295159 180.66309 430.06278 -388.97354 0 596800 -388.97532 -388.97532 21.038839 13.313991 2.5862321 47.216294 -388.97532 0 596900 -388.97578 -388.97578 -1.4515371 -3.9207645 3.9000177 -4.3338646 -388.97578 0 597000 -388.97579 -388.97579 -0.11786137 -0.11523894 -0.10639347 -0.13195171 -388.97579 0 597100 -388.97579 -388.97579 0.0039442587 -0.038335453 0.002073772 0.048094457 -388.97579 0 597200 -388.97579 -388.97579 0.0019912116 0.001935951 0.0017148014 0.0023228824 -388.97579 0 597300 -388.97579 -388.97579 1.5507973e-06 -6.456334e-06 9.7757774e-06 1.3329484e-06 -388.97579 0 597400 -388.97579 -388.97579 -5.9056432e-07 -6.8423256e-07 -5.1503953e-07 -5.7242086e-07 -388.97579 0 597500 -388.97579 -388.97579 -1.9169902e-08 -1.0493399e-08 -3.1489102e-08 -1.5527205e-08 -388.97579 0 597538 -388.97579 -388.97579 3.021403e-08 4.4975039e-08 3.9740009e-08 5.9270426e-09 -388.97579 0 Loop time of 0.537072 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973538173 -388.975792688 -388.975792688 Force two-norm initial, final = 0.578662 7.20603e-11 Force max component initial, final = 0.511487 5.35203e-11 Final line search alpha, max atom move = 1 5.35203e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43414 | 0.43414 | 0.43414 | 0.0 | 80.83 Neigh | 0.033541 | 0.033541 | 0.033541 | 0.0 | 6.25 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 3.28 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.12 Other | | 0.05098 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 98 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 : 597538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597538 -388.86729 -388.86729 376.33452 243.4583 65.671086 819.87419 -388.86729 0 597600 -388.87717 -388.87717 -120.59844 -187.00925 -34.992708 -139.79338 -388.87717 0 597700 -388.87763 -388.87763 27.951722 31.420302 30.949074 21.485792 -388.87763 0 597800 -388.87771 -388.87771 3.2871669 1.9354538 5.905942 2.020105 -388.87771 0 597900 -388.87771 -388.87771 -0.009194078 0.043460073 0.1372078 -0.2082501 -388.87771 0 598000 -388.87771 -388.87771 0.1010082 0.053775414 0.060797736 0.18845145 -388.87771 0 598100 -388.87771 -388.87771 -0.0042278444 -0.099304873 -0.084048497 0.17066984 -388.87771 0 598200 -388.87771 -388.87771 -0.017265102 -0.095267926 0.048633725 -0.0051611071 -388.87771 0 598277 -388.87771 -388.87771 -0.0081527571 -0.014368772 -0.010638719 0.0005492195 -388.87771 0 Loop time of 0.542298 on 1 procs for 739 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867292352 -388.877713791 -388.877713791 Force two-norm initial, final = 1.06301 2.85828e-05 Force max component initial, final = 0.975514 1.71138e-05 Final line search alpha, max atom move = 1 1.71138e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42817 | 0.42817 | 0.42817 | 0.0 | 78.95 Neigh | 0.045047 | 0.045047 | 0.045047 | 0.0 | 8.31 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 3.35 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.05012 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598277 -388.79344 -388.79344 282.66136 208.23654 29.417896 610.32965 -388.79344 0 598300 -388.79894 -388.79894 -143.68281 -70.546777 -169.00484 -191.49682 -388.79894 0 598400 -388.79981 -388.79981 4.0597441 1.1454295 3.4306329 7.6031699 -388.79981 0 598500 -388.79982 -388.79982 0.64118628 1.0416007 0.63817625 0.24378191 -388.79982 0 598600 -388.79982 -388.79982 0.89476891 1.0416212 0.54204456 1.100641 -388.79982 0 598700 -388.79983 -388.79983 1.1098743 1.0405741 1.2981275 0.99092129 -388.79983 0 598800 -388.79983 -388.79983 -0.00031850379 -0.00042632099 -0.00045366307 -7.552732e-05 -388.79983 0 598900 -388.79983 -388.79983 -0.00019234114 -0.00019515865 -0.00021451776 -0.00016734702 -388.79983 0 599000 -388.79983 -388.79983 2.1675271e-07 3.3652773e-06 -8.8233897e-06 6.1083705e-06 -388.79983 0 599100 -388.79983 -388.79983 1.7914699e-07 3.4225493e-07 1.7018391e-07 2.5002129e-08 -388.79983 0 599189 -388.79983 -388.79983 3.6756606e-09 6.5304976e-09 2.2066173e-09 2.2898668e-09 -388.79983 0 Loop time of 0.634494 on 1 procs for 912 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793435472 -388.799826192 -388.799826192 Force two-norm initial, final = 0.805392 9.95166e-12 Force max component initial, final = 0.726908 7.78213e-12 Final line search alpha, max atom move = 1 7.78213e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52279 | 0.52279 | 0.52279 | 0.0 | 82.39 Neigh | 0.029404 | 0.029404 | 0.029404 | 0.0 | 4.63 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 3.17 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.13 Other | | 0.0612 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 599189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599189 -388.73104 -388.73104 233.81328 166.91805 31.26746 503.25433 -388.73104 0 599200 -388.73483 -388.73483 31.391427 63.860185 69.188973 -38.874878 -388.73483 0 599300 -388.7362 -388.7362 -8.7995383 -20.456766 -6.0896184 0.14776934 -388.7362 0 599400 -388.73624 -388.73624 0.59779356 0.70812328 -0.1388921 1.2241495 -388.73624 0 599500 -388.73624 -388.73624 0.030846355 0.036492958 0.032568719 0.023477389 -388.73624 0 599600 -388.73624 -388.73624 6.6721755e-05 -0.043968007 -0.016000206 0.060168379 -388.73624 0 599700 -388.73624 -388.73624 -0.0065861881 0.0025119551 -0.0098936529 -0.012376867 -388.73624 0 599800 -388.73624 -388.73624 -0.00015426683 -0.0028048713 0.00097930668 0.0013627642 -388.73624 0 599900 -388.73624 -388.73624 -9.172983e-05 0.00034833833 0.00051546804 -0.0011389959 -388.73624 0 600000 -388.73624 -388.73624 9.7549486e-05 -0.00017658007 0.00036143551 0.00010779302 -388.73624 0 600100 -388.73624 -388.73624 1.0598648e-07 1.0222967e-07 1.4677356e-07 6.8956224e-08 -388.73624 0 600106 -388.73624 -388.73624 1.2466288e-08 1.0875983e-07 -2.1716801e-08 -4.9644171e-08 -388.73624 0 Loop time of 0.633552 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 = -388.731043223 -388.736239276 -388.736239276 Force two-norm initial, final = 0.664307 1.56254e-10 Force max component initial, final = 0.599752 1.29685e-10 Final line search alpha, max atom move = 1 1.29685e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51685 | 0.51685 | 0.51685 | 0.0 | 81.58 Neigh | 0.035394 | 0.035394 | 0.035394 | 0.0 | 5.59 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 3.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.12 Other | | 0.05986 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600106 -388.68358 -388.68358 205.26037 181.75682 33.47863 400.54567 -388.68358 0 600200 -388.68785 -388.68785 -1.9125405 -2.003513 -0.4425662 -3.2915424 -388.68785 0 600300 -388.68794 -388.68794 -0.47794085 0.16996974 -1.4357973 -0.16799494 -388.68794 0 600400 -388.68794 -388.68794 -0.97616234 -0.65357189 -1.2817682 -0.99314692 -388.68794 0 600500 -388.68794 -388.68794 0.15732923 -0.5126414 0.72850924 0.25611985 -388.68794 0 600600 -388.68794 -388.68794 0.57013421 0.29319802 0.62828638 0.78891823 -388.68794 0 600700 -388.68794 -388.68794 0.25534421 0.3109693 0.24562776 0.20943556 -388.68794 0 600800 -388.68794 -388.68794 0.33036553 0.38323518 0.28331704 0.32454439 -388.68794 0 600900 -388.68794 -388.68794 0.015935794 0.015057828 0.01836938 0.014380172 -388.68794 0 601000 -388.68794 -388.68794 0.0019166929 0.0021591234 0.0017376242 0.0018533312 -388.68794 0 601030 -388.68794 -388.68794 0.00017614856 0.00023083004 0.00010981662 0.00018779902 -388.68794 0 Loop time of 0.638117 on 1 procs for 924 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683578409 -388.687943823 -388.687943823 Force two-norm initial, final = 0.551416 3.97365e-07 Force max component initial, final = 0.477629 2.75405e-07 Final line search alpha, max atom move = 1 2.75405e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52665 | 0.52665 | 0.52665 | 0.0 | 82.53 Neigh | 0.02818 | 0.02818 | 0.02818 | 0.0 | 4.42 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 3.16 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.13 Other | | 0.06209 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601030 -388.65267 -388.65267 200.87314 279.69216 25.902196 297.02507 -388.65267 0 601100 -388.65603 -388.65603 15.822432 39.656955 -7.1549461 14.965288 -388.65603 0 601200 -388.65624 -388.65624 8.2011933 8.2745703 7.3547541 8.9742556 -388.65624 0 601300 -388.65625 -388.65625 -0.13802783 -0.12566304 0.19316391 -0.48158437 -388.65625 0 601400 -388.65625 -388.65625 0.00089490359 0.001737682 0.0010446249 -9.75961e-05 -388.65625 0 601500 -388.65625 -388.65625 -0.00093799258 0.0044188925 0.0088162269 -0.016049097 -388.65625 0 601600 -388.65625 -388.65625 -1.8880022e-05 0.00019174926 -4.9343987e-05 -0.00019904534 -388.65625 0 601637 -388.65625 -388.65625 -3.9635332e-06 -4.5003891e-06 6.6710048e-07 -8.0573111e-06 -388.65625 0 Loop time of 0.410889 on 1 procs for 607 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 = -388.652669083 -388.656247012 -388.656247012 Force two-norm initial, final = 0.504342 2.86155e-08 Force max component initial, final = 0.354407 9.61353e-09 Final line search alpha, max atom move = 1 9.61353e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32977 | 0.32977 | 0.32977 | 0.0 | 80.26 Neigh | 0.029028 | 0.029028 | 0.029028 | 0.0 | 7.06 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 3.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.13 Other | | 0.03793 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601637 -388.63905 -388.63905 231.19293 391.11775 25.365297 277.09574 -388.63905 0 601700 -388.64155 -388.64155 -4.7835149 -16.579665 0.10391591 2.1252049 -388.64155 0 601800 -388.64181 -388.64181 -6.4352742 0.19939774 -11.262419 -8.2428015 -388.64181 0 601900 -388.64182 -388.64182 -1.6968377 -1.5431381 -1.9676605 -1.5797146 -388.64182 0 602000 -388.64182 -388.64182 0.18203835 0.14060623 0.12248135 0.28302746 -388.64182 0 602100 -388.64182 -388.64182 -0.00020952192 -0.00010329011 -0.00039093498 -0.00013434066 -388.64182 0 602200 -388.64182 -388.64182 -5.7440304e-05 -7.3818741e-05 -5.1443345e-05 -4.7058826e-05 -388.64182 0 602300 -388.64182 -388.64182 -1.8273996e-06 -1.5159447e-06 -2.0646484e-06 -1.9016056e-06 -388.64182 0 602400 -388.64182 -388.64182 -2.1303306e-07 -1.4208499e-07 -2.7355139e-07 -2.2346278e-07 -388.64182 0 602500 -388.64182 -388.64182 -3.9913023e-09 -1.8395179e-08 -9.1304732e-11 6.5125772e-09 -388.64182 0 Loop time of 0.580039 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 = -388.639050921 -388.64181671 -388.64181671 Force two-norm initial, final = 0.582328 2.3753e-11 Force max component initial, final = 0.466984 2.19692e-11 Final line search alpha, max atom move = 1 2.19692e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4832 | 0.4832 | 0.4832 | 0.0 | 83.30 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 3.55 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.19 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.13 Other | | 0.05689 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 602500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602500 -388.6366 -388.6366 103.79891 70.513811 16.915329 223.96758 -388.6366 0 602600 -388.63734 -388.63734 -3.7402055 -4.7280822 -3.3464035 -3.1461308 -388.63734 0 602700 -388.63736 -388.63736 1.2845032 1.7874746 0.95267299 1.113362 -388.63736 0 602800 -388.63736 -388.63736 0.089028419 -0.019954743 0.15724468 0.12979532 -388.63736 0 602900 -388.63736 -388.63736 -0.059283173 -0.059172957 -0.10603429 -0.012642268 -388.63736 0 603000 -388.63736 -388.63736 0.011230573 -0.0074853599 0.010835472 0.030341607 -388.63736 0 603012 -388.63736 -388.63736 0.014213722 -0.0068066327 0.038682012 0.010765786 -388.63736 0 Loop time of 0.37473 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 = -388.636597216 -388.637364103 -388.637364103 Force two-norm initial, final = 0.285085 6.54336e-05 Force max component initial, final = 0.267568 4.62306e-05 Final line search alpha, max atom move = 1 4.62306e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30339 | 0.30339 | 0.30339 | 0.0 | 80.96 Neigh | 0.021217 | 0.021217 | 0.021217 | 0.0 | 5.66 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 3.29 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.03723 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 603012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603012 -388.63739 -388.63739 36.104225 -0.49473558 -5.3528089 114.16022 -388.63739 0 603100 -388.63749 -388.63749 0.36300686 -0.13004065 0.70991404 0.50914718 -388.63749 0 603200 -388.6375 -388.6375 0.0070524612 0.0083496927 -0.0019239421 0.014731633 -388.6375 0 603300 -388.6375 -388.6375 -0.22309356 -0.26381309 -0.27948423 -0.12598335 -388.6375 0 603400 -388.6375 -388.6375 0.017311366 0.0094641471 -0.040509862 0.082979812 -388.6375 0 603500 -388.6375 -388.6375 -0.0042737599 -0.0062003174 -0.014132602 0.0075116394 -388.6375 0 603509 -388.6375 -388.6375 -0.021744115 -0.021640405 -0.022327777 -0.021264161 -388.6375 0 Loop time of 0.350142 on 1 procs for 497 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 = -388.637388453 -388.637496493 -388.637496493 Force two-norm initial, final = 0.137122 4.54976e-05 Force max component initial, final = 0.136424 2.66866e-05 Final line search alpha, max atom move = 1 2.66866e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28943 | 0.28943 | 0.28943 | 0.0 | 82.66 Neigh | 0.014308 | 0.014308 | 0.014308 | 0.0 | 4.09 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 3.18 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.14 Other | | 0.03469 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 603509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603509 -388.64136 -388.64136 -22.394109 -64.922189 -19.315926 17.055789 -388.64136 0 603600 -388.64157 -388.64157 6.0633314 22.237928 -14.321393 10.273459 -388.64157 0 603700 -388.64159 -388.64159 -0.71159474 -0.64689571 -1.0514916 -0.4363969 -388.64159 0 603800 -388.64159 -388.64159 0.1879907 0.21342618 -0.070842936 0.42138885 -388.64159 0 603900 -388.64159 -388.64159 -0.012570362 -0.00062643429 -0.021104768 -0.015979884 -388.64159 0 604000 -388.64159 -388.64159 -0.059511472 -0.04726085 -0.13050023 -0.000773339 -388.64159 0 604053 -388.64159 -388.64159 0.016841902 -0.013285073 0.026611646 0.037199134 -388.64159 0 Loop time of 0.356122 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 = -388.641361717 -388.641589301 -388.641589301 Force two-norm initial, final = 0.0921558 6.00011e-05 Force max component initial, final = 0.077592 4.44586e-05 Final line search alpha, max atom move = 1 4.44586e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29172 | 0.29172 | 0.29172 | 0.0 | 81.91 Neigh | 0.019611 | 0.019611 | 0.019611 | 0.0 | 5.51 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 3.23 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.12 Other | | 0.03274 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 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 : 604053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604053 -388.65556 -388.65556 -212.20462 -363.49722 -33.51987 -239.59678 -388.65556 0 604100 -388.65922 -388.65922 25.500727 6.895074 45.212438 24.394669 -388.65922 0 604200 -388.66078 -388.66078 -1.7716066 5.5020799 -4.8152158 -6.0016839 -388.66078 0 604300 -388.66109 -388.66109 0.52045892 0.96745528 1.8439624 -1.2500409 -388.66109 0 604400 -388.66109 -388.66109 0.84982203 0.89934359 0.74250694 0.90761557 -388.66109 0 604500 -388.66109 -388.66109 0.39873375 0.53956437 0.44114281 0.21549406 -388.66109 0 604600 -388.66109 -388.66109 -0.00032430733 0.0027775151 -0.0048251712 0.0010747342 -388.66109 0 604700 -388.66109 -388.66109 0.00020621001 0.0012287259 0.00014652566 -0.00075662154 -388.66109 0 604800 -388.66109 -388.66109 -7.2884712e-07 -7.2220492e-07 -6.523538e-07 -8.1198264e-07 -388.66109 0 604900 -388.66109 -388.66109 -4.4019038e-08 1.874322e-07 -5.7333592e-07 2.5384661e-07 -388.66109 0 604947 -388.66109 -388.66109 3.6176792e-08 3.3950776e-08 3.8540332e-08 3.6039269e-08 -388.66109 0 Loop time of 0.61714 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655562267 -388.661091796 -388.661091796 Force two-norm initial, final = 0.531782 7.57571e-11 Force max component initial, final = 0.434313 4.59772e-11 Final line search alpha, max atom move = 1 4.59772e-11 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51004 | 0.51004 | 0.51004 | 0.0 | 82.65 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 4.38 Comm | 0.019832 | 0.019832 | 0.019832 | 0.0 | 3.21 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.05926 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 77 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 : 604947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604947 -388.69594 -388.69594 -185.54043 -225.34012 -38.047158 -293.23401 -388.69594 0 605000 -388.69986 -388.69986 9.2017544 34.434668 29.568338 -36.397743 -388.69986 0 605100 -388.70027 -388.70027 -13.736635 -15.256695 -15.593145 -10.360065 -388.70027 0 605200 -388.70027 -388.70027 -1.568838 -1.4943735 -1.6009626 -1.6111779 -388.70027 0 605300 -388.70027 -388.70027 0.10663508 0.0029749061 0.18252906 0.13440126 -388.70027 0 605400 -388.70027 -388.70027 0.35937502 0.33143375 0.61639425 0.13029707 -388.70027 0 605500 -388.70027 -388.70027 -0.00031838709 -0.00044054747 -0.00010359679 -0.00041101702 -388.70027 0 605600 -388.70027 -388.70027 -7.3256859e-05 -6.3286114e-05 -7.5070466e-05 -8.1413996e-05 -388.70027 0 605700 -388.70027 -388.70027 1.8517661e-06 2.4379423e-06 1.6278847e-06 1.4894713e-06 -388.70027 0 605775 -388.70027 -388.70027 -3.8165004e-09 2.2174974e-09 -3.2456307e-09 -1.0421368e-08 -388.70027 0 Loop time of 0.621756 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69593724 -388.700273702 -388.700273702 Force two-norm initial, final = 0.461964 3.50965e-11 Force max component initial, final = 0.349957 1.24389e-11 Final line search alpha, max atom move = 1 1.24389e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48678 | 0.48678 | 0.48678 | 0.0 | 78.29 Neigh | 0.055614 | 0.055614 | 0.055614 | 0.0 | 8.94 Comm | 0.020959 | 0.020959 | 0.020959 | 0.0 | 3.37 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.0575 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 168 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 : 605775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605775 -388.75187 -388.75187 -179.59219 -141.97552 -41.700038 -355.10101 -388.75187 0 605800 -388.7556 -388.7556 209.14555 181.43227 259.41952 186.58487 -388.7556 0 605900 -388.75618 -388.75618 -1.5389252 -1.1082253 -1.0813511 -2.4271991 -388.75618 0 606000 -388.75621 -388.75621 -0.10605583 -3.2222394 2.7031046 0.2009674 -388.75621 0 606100 -388.75621 -388.75621 0.15234133 0.066714153 0.14798909 0.24232074 -388.75621 0 606200 -388.75622 -388.75622 0.081140727 0.079499986 0.072603816 0.091318378 -388.75622 0 606300 -388.75622 -388.75622 0.044977781 0.020112177 0.087591875 0.027229291 -388.75622 0 606400 -388.75622 -388.75622 0.12665969 0.21089515 0.054368451 0.11471546 -388.75622 0 606500 -388.75622 -388.75622 0.00010896562 0.0015656023 -0.00026531621 -0.00097338923 -388.75622 0 606600 -388.75622 -388.75622 -0.00032148405 -0.00025077059 -0.00062014381 -9.3537757e-05 -388.75622 0 606700 -388.75622 -388.75622 3.8494199e-07 3.0400962e-07 2.889045e-07 5.6191186e-07 -388.75622 0 606800 -388.75622 -388.75622 -1.0749412e-09 7.2854933e-10 -1.2954575e-09 -2.6579153e-09 -388.75622 0 606886 -388.75622 -388.75622 2.9818903e-09 8.5278059e-09 -1.1373676e-09 1.5552325e-09 -388.75622 0 Loop time of 0.778744 on 1 procs for 1111 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.751869038 -388.75621514 -388.75621514 Force two-norm initial, final = 0.485002 1.0592e-11 Force max component initial, final = 0.423493 1.01649e-11 Final line search alpha, max atom move = 1 1.01649e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64563 | 0.64563 | 0.64563 | 0.0 | 82.91 Neigh | 0.03279 | 0.03279 | 0.03279 | 0.0 | 4.21 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 3.17 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.13 Other | | 0.07444 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606886 -388.82209 -388.82209 -197.4545 -132.59418 -35.194997 -424.57432 -388.82209 0 606900 -388.82588 -388.82588 -20.544866 -49.634301 -21.271408 9.2711116 -388.82588 0 607000 -388.82698 -388.82698 -4.2194296 0.4771937 -8.4856486 -4.649834 -388.82698 0 607100 -388.82702 -388.82702 -0.13820022 -0.14429509 0.0076831703 -0.27798875 -388.82702 0 607200 -388.82702 -388.82702 0.82154546 1.0176734 0.87793335 0.56902968 -388.82702 0 607300 -388.82702 -388.82702 0.035277238 0.037079312 0.040061908 0.028690494 -388.82702 0 607400 -388.82702 -388.82702 -0.046980257 -0.053823865 -0.061253842 -0.025863065 -388.82702 0 607500 -388.82702 -388.82702 -0.0022520638 -0.00093686679 -0.0025855109 -0.0032338139 -388.82702 0 607597 -388.82702 -388.82702 -6.9909196e-07 -7.3844178e-06 -1.2218853e-05 1.7505994e-05 -388.82702 0 Loop time of 0.502225 on 1 procs for 711 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 = -388.822092201 -388.827024767 -388.827024767 Force two-norm initial, final = 0.563852 3.57145e-08 Force max component initial, final = 0.506064 2.08676e-08 Final line search alpha, max atom move = 1 2.08676e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41135 | 0.41135 | 0.41135 | 0.0 | 81.91 Neigh | 0.026992 | 0.026992 | 0.026992 | 0.0 | 5.37 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 3.22 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.14 Other | | 0.04688 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607597 -388.90598 -388.90598 -261.59464 -226.07471 -50.510003 -508.19921 -388.90598 0 607600 -388.90644 -388.90644 352.28405 318.55212 108.36252 629.93751 -388.90644 0 607700 -388.91191 -388.91191 -6.3650328 -0.13597696 11.229691 -30.188812 -388.91191 0 607800 -388.91201 -388.91201 0.83870266 1.1009409 1.0901669 0.32500015 -388.91201 0 607900 -388.91201 -388.91201 -0.021610781 -0.37660995 0.061564196 0.25021341 -388.91201 0 608000 -388.91201 -388.91201 -0.00093688992 -0.0060030388 0.026107767 -0.022915398 -388.91201 0 608100 -388.91201 -388.91201 -2.7963946e-05 3.0971233e-05 -3.6320439e-05 -7.854263e-05 -388.91201 0 608200 -388.91201 -388.91201 -5.2892218e-07 -6.3879454e-07 -4.9382228e-07 -4.5414972e-07 -388.91201 0 608300 -388.91201 -388.91201 -3.8788095e-09 -2.5208964e-08 1.6552625e-08 -2.9800901e-09 -388.91201 0 608400 -388.91201 -388.91201 -1.6344563e-09 -4.3246418e-09 -5.2453138e-11 -5.2627399e-10 -388.91201 0 608406 -388.91201 -388.91201 -2.3770159e-09 -4.4597698e-10 -4.5034399e-09 -2.1816309e-09 -388.91201 0 Loop time of 0.560769 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 = -388.905976437 -388.912008692 -388.912008692 Force two-norm initial, final = 0.701556 7.3496e-12 Force max component initial, final = 0.605417 5.36117e-12 Final line search alpha, max atom move = 1 5.36117e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46831 | 0.46831 | 0.46831 | 0.0 | 83.51 Neigh | 0.019807 | 0.019807 | 0.019807 | 0.0 | 3.53 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 3.13 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.12 Other | | 0.05425 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 608406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608406 -389.00488 -389.00488 -375.60782 -297.21602 -123.68437 -705.92309 -389.00488 0 608500 -389.01446 -389.01446 -23.645716 -28.584205 -15.31393 -27.039012 -389.01446 0 608600 -389.01464 -389.01464 1.2053019 -0.51815603 3.5033029 0.63075883 -389.01464 0 608700 -389.01464 -389.01464 1.0440062 0.64588071 1.2543947 1.2317432 -389.01464 0 608800 -389.01464 -389.01464 0.092281166 0.093380255 0.097184568 0.086278674 -389.01464 0 608900 -389.01464 -389.01464 0.026578011 0.033581767 -0.035339895 0.08149216 -389.01464 0 609000 -389.01464 -389.01464 0.00046180622 0.0031284783 0.00082680705 -0.0025698667 -389.01464 0 609100 -389.01464 -389.01464 7.8248655e-05 7.9567598e-05 7.4249322e-05 8.0929044e-05 -389.01464 0 609200 -389.01464 -389.01464 5.8461588e-07 3.6544034e-07 3.5943347e-07 1.0289738e-06 -389.01464 0 609300 -389.01464 -389.01464 -1.0548929e-08 -1.5163018e-08 -7.8394356e-09 -8.644335e-09 -389.01464 0 609324 -389.01464 -389.01464 -1.9792354e-09 -6.3469543e-09 8.5601463e-10 -4.4676647e-10 -389.01464 0 Loop time of 0.657436 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 = -389.004881604 -389.014639405 -389.014639405 Force two-norm initial, final = 0.960864 9.07442e-12 Force max component initial, final = 0.840463 7.55075e-12 Final line search alpha, max atom move = 1 7.55075e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53344 | 0.53344 | 0.53344 | 0.0 | 81.14 Neigh | 0.039526 | 0.039526 | 0.039526 | 0.0 | 6.01 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 3.24 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.13 Other | | 0.06215 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609324 -389.1218 -389.1218 -388.97094 -219.94421 -112.81449 -834.15411 -389.1218 0 609400 -389.1314 -389.1314 10.85828 5.3555776 14.660141 12.559122 -389.1314 0 609500 -389.13158 -389.13158 -10.155212 -10.050316 -9.6012661 -10.814052 -389.13158 0 609600 -389.13158 -389.13158 0.47947876 0.56956431 -0.19641254 1.0652845 -389.13158 0 609700 -389.13158 -389.13158 0.11619924 0.086691487 0.12730872 0.13459753 -389.13158 0 609800 -389.13158 -389.13158 0.04014252 0.082649215 -0.023946746 0.06172509 -389.13158 0 609900 -389.13158 -389.13158 0.040182325 0.098798132 -0.015613655 0.037362498 -389.13158 0 609924 -389.13158 -389.13158 0.009650146 0.0039065202 0.019062257 0.0059816613 -389.13158 0 Loop time of 0.465825 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 = -389.121802729 -389.131582377 -389.131582377 Force two-norm initial, final = 1.07516 3.02539e-05 Force max component initial, final = 0.992292 2.26579e-05 Final line search alpha, max atom move = 1 2.26579e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36311 | 0.36311 | 0.36311 | 0.0 | 77.95 Neigh | 0.043086 | 0.043086 | 0.043086 | 0.0 | 9.25 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 3.40 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.12 Other | | 0.04308 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14415 ave 14415 max 14415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14415 Ave neighs/atom = 124.267 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 : 609924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609924 -389.23984 -389.23984 -316.7405 -147.28494 -73.989973 -728.94659 -389.23984 0 610000 -389.24722 -389.24722 12.133613 12.997804 13.006075 10.396959 -389.24722 0 610100 -389.24744 -389.24744 0.64788297 3.8615871 -2.8973987 0.97946048 -389.24744 0 610200 -389.24745 -389.24745 -0.37869641 -0.51082916 -0.61518224 -0.01007782 -389.24745 0 610300 -389.24745 -389.24745 0.32712063 0.88365807 -1.7265342 1.8242381 -389.24745 0 610400 -389.24745 -389.24745 -0.047523229 -0.082215387 -0.066678789 0.0063244885 -389.24745 0 610500 -389.24745 -389.24745 -0.034684069 -0.038965351 -0.040294372 -0.024792483 -389.24745 0 610600 -389.24745 -389.24745 -0.0053812002 -0.0058212733 -0.0080583963 -0.002263931 -389.24745 0 610700 -389.24745 -389.24745 -0.0036372827 -0.0034299763 -0.0040525257 -0.0034293462 -389.24745 0 610800 -389.24745 -389.24745 -1.1328418e-06 -2.4872929e-05 -7.2705816e-06 2.8744985e-05 -389.24745 0 610900 -389.24745 -389.24745 -5.5408243e-09 -1.338516e-08 -8.1838125e-08 7.8600812e-08 -389.24745 0 611000 -389.24745 -389.24745 -1.2116739e-08 -1.204262e-08 -8.9939075e-09 -1.531369e-08 -389.24745 0 611089 -389.24745 -389.24745 1.9173825e-09 3.0305564e-09 1.6271884e-09 1.0944027e-09 -389.24745 0 Loop time of 0.819239 on 1 procs for 1165 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239836899 -389.247449733 -389.247449733 Force two-norm initial, final = 0.933092 1.16995e-11 Force max component initial, final = 0.866552 3.60038e-12 Final line search alpha, max atom move = 1 3.60038e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67061 | 0.67061 | 0.67061 | 0.0 | 81.86 Neigh | 0.044742 | 0.044742 | 0.044742 | 0.0 | 5.46 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 3.16 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.13 Other | | 0.07673 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611089 -389.34496 -389.34496 -270.38461 -100.5551 -128.36768 -582.23104 -389.34496 0 611100 -389.34975 -389.34975 15.099969 19.824119 19.821015 5.6547721 -389.34975 0 611200 -389.3505 -389.3505 -9.8906536 -5.6518159 -16.783139 -7.2370063 -389.3505 0 611300 -389.35057 -389.35057 -4.9570926 -1.019546 -6.4656871 -7.3860447 -389.35057 0 611400 -389.35058 -389.35058 -1.458215 -0.0088131928 -2.5010655 -1.8647663 -389.35058 0 611500 -389.35059 -389.35059 0.023249415 0.024062454 0.012446768 0.033239023 -389.35059 0 611600 -389.35059 -389.35059 0.17536573 0.15832692 0.064340028 0.30343025 -389.35059 0 611700 -389.35059 -389.35059 0.16842283 0.0026013462 0.36943803 0.13322913 -389.35059 0 611800 -389.35059 -389.35059 -0.045159487 -0.36250616 0.58214827 -0.35512057 -389.35059 0 611900 -389.35059 -389.35059 -0.00038912925 -0.0019358965 0.0026464471 -0.0018779384 -389.35059 0 612000 -389.35059 -389.35059 -0.00097374981 0.0021767715 -0.0027271795 -0.0023708415 -389.35059 0 612100 -389.35059 -389.35059 4.4458949e-05 5.2075924e-05 0.00013333796 -5.2037035e-05 -389.35059 0 612200 -389.35059 -389.35059 5.5650844e-08 4.8972512e-07 -2.6987122e-07 -5.2901367e-08 -389.35059 0 Loop time of 0.812305 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344963718 -389.350587717 -389.350587717 Force two-norm initial, final = 0.763113 1.16072e-09 Force max component initial, final = 0.691807 5.81549e-10 Final line search alpha, max atom move = 1 5.81549e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66676 | 0.66676 | 0.66676 | 0.0 | 82.08 Neigh | 0.041358 | 0.041358 | 0.041358 | 0.0 | 5.09 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 3.18 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.13 Other | | 0.07712 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612200 -389.42915 -389.42915 -181.3198 -41.491632 -89.969735 -412.49802 -389.42915 0 612300 -389.43254 -389.43254 -6.8363928 -6.7334062 -5.3263293 -8.4494429 -389.43254 0 612400 -389.43257 -389.43257 -2.385915 -3.4968428 -2.0867995 -1.5741027 -389.43257 0 612500 -389.43257 -389.43257 -0.41270841 -0.57702576 0.58365602 -1.2447555 -389.43257 0 612600 -389.43257 -389.43257 0.075073487 -0.35908807 0.60364793 -0.019339395 -389.43257 0 612700 -389.43257 -389.43257 0.00032293278 -0.0026556039 0.0023887646 0.0012356377 -389.43257 0 612800 -389.43257 -389.43257 -7.1713296e-05 -7.163717e-05 -6.6438945e-05 -7.7063772e-05 -389.43257 0 612900 -389.43257 -389.43257 2.5270246e-07 -5.8309183e-08 6.2650807e-07 1.8990851e-07 -389.43257 0 613000 -389.43257 -389.43257 -1.6441758e-07 -2.3958135e-07 -8.9832988e-08 -1.638384e-07 -389.43257 0 613035 -389.43257 -389.43257 2.8002621e-09 6.1067832e-09 3.9696438e-09 -1.6756406e-09 -389.43257 0 Loop time of 0.576341 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429146071 -389.43256868 -389.43256868 Force two-norm initial, final = 0.543495 1.6397e-11 Force max component initial, final = 0.489932 7.24978e-12 Final line search alpha, max atom move = 1 7.24978e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48264 | 0.48264 | 0.48264 | 0.0 | 83.74 Neigh | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.50 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 3.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.05491 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613035 -389.48681 -389.48681 -144.85289 -41.116373 -144.20031 -249.242 -389.48681 0 613100 -389.48839 -389.48839 -0.32220944 1.0150484 0.22511983 -2.2067965 -389.48839 0 613200 -389.48842 -389.48842 0.53748572 0.60641483 0.55354104 0.4525013 -389.48842 0 613300 -389.48842 -389.48842 0.0099457854 0.0021363833 -0.14211389 0.16981486 -389.48842 0 613400 -389.48842 -389.48842 0.0023424214 -0.0017105049 -0.0012034196 0.0099411887 -389.48842 0 613500 -389.48842 -389.48842 -0.0030960515 -0.0032854079 -0.0029380082 -0.0030647383 -389.48842 0 613600 -389.48842 -389.48842 -6.3036236e-06 -5.0366372e-05 1.098297e-05 2.0472531e-05 -389.48842 0 613700 -389.48842 -389.48842 6.8851724e-07 -1.5067327e-06 1.3560888e-06 2.2161956e-06 -389.48842 0 613742 -389.48842 -389.48842 -1.1782718e-08 2.1305442e-08 -8.2564577e-08 2.591098e-08 -389.48842 0 Loop time of 0.497242 on 1 procs for 707 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 = -389.486805022 -389.488423333 -389.488423333 Force two-norm initial, final = 0.374324 2.80374e-10 Force max component initial, final = 0.295945 9.80277e-11 Final line search alpha, max atom move = 1 9.80277e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41272 | 0.41272 | 0.41272 | 0.0 | 83.00 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 4.30 Comm | 0.015457 | 0.015457 | 0.015457 | 0.0 | 3.11 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.13 Other | | 0.04688 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 613742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613742 -389.5134 -389.5134 -63.654993 45.801211 -70.650925 -166.11527 -389.5134 0 613800 -389.5137 -389.5137 -4.8102902 2.9635614 -17.32029 -0.074142368 -389.5137 0 613900 -389.5137 -389.5137 0.48225192 1.079398 -0.10625956 0.47361729 -389.5137 0 614000 -389.51371 -389.51371 0.07404732 0.065723742 0.076092617 0.080325601 -389.51371 0 614100 -389.51371 -389.51371 -0.036598033 -0.040321854 -0.021591129 -0.047881116 -389.51371 0 614200 -389.51371 -389.51371 0.013929101 0.013629783 0.015563972 0.012593548 -389.51371 0 614300 -389.51371 -389.51371 4.8819315e-05 -0.00015856693 0.0013045611 -0.0009995362 -389.51371 0 614347 -389.51371 -389.51371 8.0271092e-07 2.2990584e-05 -3.9646539e-05 1.9064088e-05 -389.51371 0 Loop time of 0.39089 on 1 procs for 605 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 = -389.513401784 -389.513705148 -389.513705148 Force two-norm initial, final = 0.227127 6.42617e-08 Force max component initial, final = 0.197199 4.70647e-08 Final line search alpha, max atom move = 1 4.70647e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33482 | 0.33482 | 0.33482 | 0.0 | 85.65 Neigh | 0.0070286 | 0.0070286 | 0.0070286 | 0.0 | 1.80 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 2.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.03676 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 614347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614347 -389.5043 -389.5043 51.025327 85.776258 -5.0164716 72.316193 -389.5043 0 614400 -389.50462 -389.50462 -0.28730681 0.72673805 -2.4306953 0.84203684 -389.50462 0 614500 -389.50462 -389.50462 -0.082378159 0.035127553 -0.20904691 -0.07321512 -389.50462 0 614600 -389.50462 -389.50462 -5.2045796e-05 -1.6369607e-05 -0.00027841685 0.00013864907 -389.50462 0 614700 -389.50462 -389.50462 1.7748616e-06 -4.1816641e-05 1.1732608e-05 3.5408617e-05 -389.50462 0 614760 -389.50462 -389.50462 -1.4562836e-06 -1.1560161e-06 -2.2605818e-06 -9.5225286e-07 -389.50462 0 Loop time of 0.28767 on 1 procs for 413 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504301352 -389.50462404 -389.50462404 Force two-norm initial, final = 0.151207 3.9665e-09 Force max component initial, final = 0.101818 2.68364e-09 Final line search alpha, max atom move = 1 2.68364e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24372 | 0.24372 | 0.24372 | 0.0 | 84.72 Neigh | 0.0071366 | 0.0071366 | 0.0071366 | 0.0 | 2.48 Comm | 0.0087609 | 0.0087609 | 0.0087609 | 0.0 | 3.05 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.13 Other | | 0.02762 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 614760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614760 -389.46628 -389.46628 81.907407 52.33293 33.934369 159.45492 -389.46628 0 614800 -389.46725 -389.46725 1.2429859 4.3292152 1.8932196 -2.493477 -389.46725 0 614900 -389.46726 -389.46726 -0.04063671 -0.035058437 -0.021520123 -0.065331571 -389.46726 0 615000 -389.46726 -389.46726 -0.11229797 -0.075927917 -0.12511519 -0.1358508 -389.46726 0 615090 -389.46726 -389.46726 0.0068519529 0.0066251586 0.0074998301 0.0064308702 -389.46726 0 Loop time of 0.23998 on 1 procs for 330 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 = -389.466283621 -389.467261796 -389.467261796 Force two-norm initial, final = 0.239137 1.62244e-05 Force max component initial, final = 0.18929 8.90405e-06 Final line search alpha, max atom move = 1 8.90405e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19465 | 0.19465 | 0.19465 | 0.0 | 81.11 Neigh | 0.014339 | 0.014339 | 0.014339 | 0.0 | 5.98 Comm | 0.007787 | 0.007787 | 0.007787 | 0.0 | 3.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.13 Other | | 0.02285 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 615090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615090 -389.40717 -389.40717 137.50956 21.221833 76.360257 314.94659 -389.40717 0 615100 -389.4088 -389.4088 -48.491506 -98.450658 -147.89595 100.87209 -389.4088 0 615200 -389.40907 -389.40907 -6.1734737 -1.4107086 -18.472987 1.3632748 -389.40907 0 615300 -389.40907 -389.40907 -0.2649322 -0.37852018 0.02186531 -0.43814172 -389.40907 0 615400 -389.40908 -389.40908 -0.72309854 -0.095656522 -1.0519876 -1.0216515 -389.40908 0 615500 -389.40908 -389.40908 0.022240136 0.016485752 0.0093581325 0.040876523 -389.40908 0 615600 -389.40908 -389.40908 0.023088296 0.020169271 0.0089622549 0.040133362 -389.40908 0 615700 -389.40908 -389.40908 4.8842385e-05 -0.00016654863 0.00019151332 0.00012156247 -389.40908 0 615800 -389.40908 -389.40908 1.5118618e-05 5.1164644e-05 -8.4034822e-05 7.8226032e-05 -389.40908 0 615900 -389.40908 -389.40908 4.1661299e-06 4.5805722e-06 4.8869752e-06 3.0308422e-06 -389.40908 0 615986 -389.40908 -389.40908 7.9108705e-09 -1.5107518e-09 6.8239817e-09 1.8419382e-08 -389.40908 0 Loop time of 0.630622 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 = -389.407173095 -389.409075621 -389.409075621 Force two-norm initial, final = 0.4202 2.44366e-11 Force max component initial, final = 0.373918 2.18667e-11 Final line search alpha, max atom move = 1 2.18667e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52561 | 0.52561 | 0.52561 | 0.0 | 83.35 Neigh | 0.023615 | 0.023615 | 0.023615 | 0.0 | 3.74 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 3.16 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.13 Other | | 0.06051 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 615986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615986 -389.33629 -389.33629 171.49297 0.11804335 100.11767 414.24321 -389.33629 0 616000 -389.33852 -389.33852 -43.417804 -42.296737 -57.463322 -30.493352 -389.33852 0 616100 -389.33892 -389.33892 -0.36930859 0.65988605 -0.72229853 -1.0455133 -389.33892 0 616200 -389.33892 -389.33892 0.46820852 0.69908931 0.25795334 0.44758292 -389.33892 0 616300 -389.33892 -389.33892 -0.0069884269 0.01361571 -0.013564854 -0.021016137 -389.33892 0 616400 -389.33892 -389.33892 -0.00052876031 0.00093150566 -0.0016416977 -0.00087608894 -389.33892 0 616500 -389.33892 -389.33892 -7.6169034e-06 -6.6921487e-06 -6.8581414e-06 -9.3004202e-06 -389.33892 0 616516 -389.33892 -389.33892 -1.7335142e-05 -1.4648138e-05 -2.1806068e-05 -1.555122e-05 -389.33892 0 Loop time of 0.388143 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336291695 -389.338920738 -389.338920738 Force two-norm initial, final = 0.540299 3.94285e-08 Force max component initial, final = 0.491901 2.59002e-08 Final line search alpha, max atom move = 1 2.59002e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 82.92 Neigh | 0.015771 | 0.015771 | 0.015771 | 0.0 | 4.06 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 3.15 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.03768 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 616516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616516 -389.26351 -389.26351 166.83566 -20.082305 92.107691 428.48158 -389.26351 0 616600 -389.26605 -389.26605 -2.6102795 -6.8042891 -2.7191119 1.6925627 -389.26605 0 616700 -389.26607 -389.26607 0.024471968 -0.37351553 0.39784297 0.049088461 -389.26607 0 616800 -389.26608 -389.26608 0.0239621 -0.084663911 -0.079646206 0.23619642 -389.26608 0 616900 -389.26608 -389.26608 0.020048981 0.020169068 0.022676328 0.017301546 -389.26608 0 617000 -389.26608 -389.26608 0.00037279257 -3.2283485e-06 0.00048099016 0.00064061589 -389.26608 0 617100 -389.26608 -389.26608 -4.5384975e-05 -3.2262343e-05 -2.9823879e-05 -7.4068703e-05 -389.26608 0 617200 -389.26608 -389.26608 3.9881968e-05 5.1366977e-05 1.8282672e-05 4.9996254e-05 -389.26608 0 617300 -389.26608 -389.26608 6.445451e-07 4.2739759e-07 9.8983947e-07 5.1639824e-07 -389.26608 0 617400 -389.26608 -389.26608 1.384106e-08 1.0774043e-08 1.7513365e-08 1.3235773e-08 -389.26608 0 617500 -389.26608 -389.26608 -1.6995685e-09 -3.5623799e-09 -8.3343912e-10 -7.0288646e-10 -389.26608 0 617507 -389.26608 -389.26608 -2.487955e-09 -1.033454e-08 -8.2883681e-10 3.6995119e-09 -389.26608 0 Loop time of 0.676964 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263512179 -389.266075215 -389.266075215 Force two-norm initial, final = 0.552459 1.35647e-11 Force max component initial, final = 0.508936 1.22794e-11 Final line search alpha, max atom move = 1 1.22794e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57009 | 0.57009 | 0.57009 | 0.0 | 84.21 Neigh | 0.020411 | 0.020411 | 0.020411 | 0.0 | 3.02 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 3.07 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.13 Other | | 0.06465 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 617507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617507 -389.19561 -389.19561 152.67841 -10.160987 75.969392 392.22683 -389.19561 0 617600 -389.19766 -389.19766 -7.1686766 -8.9124268 -5.2677659 -7.3258372 -389.19766 0 617700 -389.19767 -389.19767 1.4416293 0.23486026 2.3227487 1.7672789 -389.19767 0 617800 -389.19768 -389.19768 0.1770312 0.27360248 0.20929297 0.048198155 -389.19768 0 617878 -389.19768 -389.19768 -0.00054640646 -0.021465141 0.024967659 -0.0051417378 -389.19768 0 Loop time of 0.280032 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195611675 -389.1976753 -389.1976753 Force two-norm initial, final = 0.501659 3.99899e-05 Force max component initial, final = 0.465991 2.96716e-05 Final line search alpha, max atom move = 1 2.96716e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22862 | 0.22862 | 0.22862 | 0.0 | 81.64 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 5.41 Comm | 0.0089619 | 0.0089619 | 0.0089619 | 0.0 | 3.20 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.13 Other | | 0.02686 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617878 -389.13783 -389.13783 141.98792 26.705557 57.409677 341.84854 -389.13783 0 617900 -389.13919 -389.13919 16.733056 17.409256 6.2341537 26.555759 -389.13919 0 618000 -389.13937 -389.13937 -0.71221564 -1.3734964 0.478176 -1.2413265 -389.13937 0 618100 -389.13937 -389.13937 0.14279945 -0.052272616 0.104175 0.37649598 -389.13937 0 618200 -389.13937 -389.13937 -0.087629578 -0.036723495 -0.30123765 0.075072411 -389.13937 0 618300 -389.13937 -389.13937 -0.00027856051 -0.014669823 0.0048862005 0.008947941 -389.13937 0 618400 -389.13937 -389.13937 0.003148613 0.003546645 0.0034172111 0.0024819827 -389.13937 0 618500 -389.13937 -389.13937 8.0984355e-05 0.00046264652 0.00033889064 -0.0005585841 -389.13937 0 618501 -389.13937 -389.13937 -0.00024587966 -0.00021339358 -0.0002406547 -0.00028359071 -389.13937 0 Loop time of 0.438651 on 1 procs for 623 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 = -389.137833592 -389.139368047 -389.139368047 Force two-norm initial, final = 0.434988 5.42055e-07 Force max component initial, final = 0.406236 3.36982e-07 Final line search alpha, max atom move = 1 3.36982e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35837 | 0.35837 | 0.35837 | 0.0 | 81.70 Neigh | 0.025049 | 0.025049 | 0.025049 | 0.0 | 5.71 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 3.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.04062 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 618501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618501 -389.09364 -389.09364 93.646243 -21.675154 25.298837 277.31505 -389.09364 0 618600 -389.09456 -389.09456 -1.6990619 1.5694845 6.0918064 -12.758477 -389.09456 0 618700 -389.09457 -389.09457 -0.022018672 -0.07704825 -0.013726334 0.02471857 -389.09457 0 618800 -389.09457 -389.09457 -0.24732928 -0.1197397 -0.35081518 -0.27143295 -389.09457 0 618900 -389.09457 -389.09457 -0.010615141 -0.16435703 0.12633728 0.006174319 -389.09457 0 619000 -389.09457 -389.09457 -0.0042462661 -0.0012422631 -0.0066483189 -0.0048482162 -389.09457 0 619100 -389.09457 -389.09457 -1.433054e-05 -1.4359267e-05 -1.0666223e-05 -1.7966129e-05 -389.09457 0 619200 -389.09457 -389.09457 -2.8024011e-08 -9.1464048e-08 -2.8916312e-07 2.9655513e-07 -389.09457 0 619300 -389.09457 -389.09457 3.0065419e-09 1.6030032e-09 5.3307423e-09 2.0858802e-09 -389.09457 0 619400 -389.09457 -389.09457 4.199638e-09 -2.7636369e-09 -1.1894968e-09 1.6552048e-08 -389.09457 0 619490 -389.09457 -389.09457 2.3892235e-10 1.3148366e-09 -9.3473133e-10 3.3666181e-10 -389.09457 0 Loop time of 0.703401 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093638272 -389.094572171 -389.094572171 Force two-norm initial, final = 0.347627 2.24584e-12 Force max component initial, final = 0.329624 1.56316e-12 Final line search alpha, max atom move = 1 1.56316e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58356 | 0.58356 | 0.58356 | 0.0 | 82.96 Neigh | 0.029628 | 0.029628 | 0.029628 | 0.0 | 4.21 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 3.13 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.06716 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 619490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619490 -389.05978 -389.05978 83.688357 5.1244634 5.4602853 240.48032 -389.05978 0 619500 -389.0602 -389.0602 22.491632 3.5758935 7.8782064 56.020796 -389.0602 0 619600 -389.06042 -389.06042 0.40143642 0.30738864 1.4944582 -0.59753762 -389.06042 0 619700 -389.06042 -389.06042 -1.7565899 -2.0206957 -1.8204121 -1.4286619 -389.06042 0 619800 -389.06042 -389.06042 -0.062334058 -0.093642696 -0.025633356 -0.067726122 -389.06042 0 619876 -389.06042 -389.06042 -0.0036025536 0.00070457244 -0.0030766485 -0.0084355848 -389.06042 0 Loop time of 0.263674 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059778247 -389.060419984 -389.060419984 Force two-norm initial, final = 0.297216 1.07244e-05 Force max component initial, final = 0.285887 1.00273e-05 Final line search alpha, max atom move = 1 1.00273e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21749 | 0.21749 | 0.21749 | 0.0 | 82.49 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 4.94 Comm | 0.0083714 | 0.0083714 | 0.0083714 | 0.0 | 3.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.13 Other | | 0.02437 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 38 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 : 619876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619876 -389.03855 -389.03855 148.15284 177.41072 17.516337 249.53144 -389.03855 0 619900 -389.03906 -389.03906 0.39496074 8.8108573 -14.348446 6.7224709 -389.03906 0 620000 -389.03917 -389.03917 -0.87533291 0.67591282 -0.64142201 -2.6604895 -389.03917 0 620100 -389.03917 -389.03917 -0.63923483 -0.13573779 -0.91902175 -0.86294493 -389.03917 0 620200 -389.03917 -389.03917 -0.80049892 -0.57243006 -0.5620746 -1.2669921 -389.03917 0 620300 -389.03917 -389.03917 0.18629418 0.1803442 0.22099736 0.15754099 -389.03917 0 620400 -389.03917 -389.03917 -0.010477167 -0.01653773 -0.0079973634 -0.0068964064 -389.03917 0 620500 -389.03917 -389.03917 -0.00048171354 0.00073270636 -0.0049416619 0.0027638149 -389.03917 0 620600 -389.03917 -389.03917 -0.0002575175 -0.00060155004 -0.00072048559 0.00054948312 -389.03917 0 620700 -389.03917 -389.03917 4.2302699e-07 -1.3063182e-05 1.6833149e-05 -2.5008861e-06 -389.03917 0 620800 -389.03917 -389.03917 -1.6640622e-08 -3.6673495e-08 -7.4186922e-09 -5.8296784e-09 -389.03917 0 620828 -389.03917 -389.03917 -8.3808105e-09 -4.2739537e-09 -9.7213371e-09 -1.1147141e-08 -389.03917 0 Loop time of 0.669411 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038547841 -389.03917444 -389.03917444 Force two-norm initial, final = 0.371381 3.00904e-11 Force max component initial, final = 0.29669 1.32542e-11 Final line search alpha, max atom move = 1 1.32542e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56878 | 0.56878 | 0.56878 | 0.0 | 84.97 Neigh | 0.013393 | 0.013393 | 0.013393 | 0.0 | 2.00 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 3.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.06582 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 620828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620828 -389.03126 -389.03126 79.909296 60.245511 8.6364221 170.84596 -389.03126 0 620900 -389.03145 -389.03145 -0.030284386 0.0061598421 -0.084877329 -0.012135671 -389.03145 0 621000 -389.03146 -389.03146 0.23429428 0.29641867 -0.097160717 0.50362488 -389.03146 0 621100 -389.03146 -389.03146 -0.2863684 0.15107623 -0.54636392 -0.46381752 -389.03146 0 621200 -389.03146 -389.03146 -0.089040015 0.35340319 -0.16282926 -0.45769398 -389.03146 0 621300 -389.03146 -389.03146 0.008237344 0.0089240658 0.0072834924 0.0085044738 -389.03146 0 621400 -389.03146 -389.03146 0.00047546743 0.00066755718 0.00037345977 0.00038538535 -389.03146 0 621455 -389.03146 -389.03146 -5.1920893e-05 -0.00010460458 -3.1191062e-05 -1.9967036e-05 -389.03146 0 Loop time of 0.422457 on 1 procs for 627 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 = -389.031257623 -389.031463151 -389.031463151 Force two-norm initial, final = 0.217683 1.3234e-07 Force max component initial, final = 0.203183 1.24416e-07 Final line search alpha, max atom move = 1 1.24416e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35841 | 0.35841 | 0.35841 | 0.0 | 84.84 Neigh | 0.0089853 | 0.0089853 | 0.0089853 | 0.0 | 2.13 Comm | 0.012925 | 0.012925 | 0.012925 | 0.0 | 3.06 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.13 Other | | 0.04146 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 28 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 : 621455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621455 -389.0343 -389.0343 -23.071362 -127.68053 -6.9022327 65.368672 -389.0343 0 621500 -389.03438 -389.03438 0.32785241 4.1444323 -2.5849058 -0.5759693 -389.03438 0 621600 -389.03438 -389.03438 0.34634209 0.46610714 0.49970793 0.073211206 -389.03438 0 621700 -389.03438 -389.03438 0.55713462 0.63861117 0.6766307 0.35616199 -389.03438 0 621800 -389.03438 -389.03438 0.24871247 0.12644984 0.44046909 0.17921847 -389.03438 0 621900 -389.03438 -389.03438 0.0036388778 -0.00076032363 0.0038150297 0.0078619273 -389.03438 0 622000 -389.03438 -389.03438 0.0077126683 0.0078117356 0.0085651206 0.0067611487 -389.03438 0 622025 -389.03438 -389.03438 2.468504e-05 -0.00050809935 -0.00023075352 0.00081290799 -389.03438 0 Loop time of 0.390911 on 1 procs for 570 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034301066 -389.034379199 -389.034379199 Force two-norm initial, final = 0.173284 1.28269e-06 Force max component initial, final = 0.151868 9.66753e-07 Final line search alpha, max atom move = 1 9.66753e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33424 | 0.33424 | 0.33424 | 0.0 | 85.50 Neigh | 0.0051346 | 0.0051346 | 0.0051346 | 0.0 | 1.31 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 3.03 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.14 Other | | 0.03902 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 622025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622025 -389.05109 -389.05109 -11.675193 -89.968439 5.3169779 49.625883 -389.05109 0 622100 -389.05125 -389.05125 0.58305976 0.30588517 1.3078871 0.135407 -389.05125 0 622200 -389.05125 -389.05125 -0.08560125 -0.076908041 -0.11413901 -0.065756695 -389.05125 0 622300 -389.05125 -389.05125 -0.00038599348 -0.00087269404 -0.00060327591 0.00031798949 -389.05125 0 622363 -389.05125 -389.05125 0.00017927421 0.00042234538 0.0027161016 -0.0026006244 -389.05125 0 Loop time of 0.224659 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051089285 -389.051247283 -389.051247283 Force two-norm initial, final = 0.132316 4.51497e-06 Force max component initial, final = 0.10701 3.23044e-06 Final line search alpha, max atom move = 1 3.23044e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19067 | 0.19067 | 0.19067 | 0.0 | 84.87 Neigh | 0.0053279 | 0.0053279 | 0.0053279 | 0.0 | 2.37 Comm | 0.0068505 | 0.0068505 | 0.0068505 | 0.0 | 3.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.13 Other | | 0.02146 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 622363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622363 -389.07974 -389.07974 14.723641 60.516597 7.2438983 -23.589574 -389.07974 0 622400 -389.07995 -389.07995 0.67548192 0.69130449 0.68470762 0.65043364 -389.07995 0 622500 -389.07995 -389.07995 0.0065564051 0.01787215 -0.0037297381 0.005526803 -389.07995 0 622600 -389.07995 -389.07995 0.010871576 0.0081969895 0.013544706 0.010873031 -389.07995 0 622698 -389.07995 -389.07995 0.00051513001 1.9592818e-05 0.0013759986 0.00014979863 -389.07995 0 Loop time of 0.209734 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 = -389.079743583 -389.079950908 -389.079950908 Force two-norm initial, final = 0.0975426 3.04198e-06 Force max component initial, final = 0.0719783 1.63663e-06 Final line search alpha, max atom move = 1 1.63663e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1791 | 0.1791 | 0.1791 | 0.0 | 85.39 Neigh | 0.0041902 | 0.0041902 | 0.0041902 | 0.0 | 2.00 Comm | 0.006331 | 0.006331 | 0.006331 | 0.0 | 3.02 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.13 Other | | 0.01979 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 622698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622698 -389.11772 -389.11772 -103.6971 -43.967067 -45.573319 -221.55092 -389.11772 0 622700 -389.11776 -389.11776 -26.379679 -50.106191 -49.904429 20.871582 -389.11776 0 622800 -389.11851 -389.11851 -0.94000076 4.1038915 -4.6410994 -2.2827944 -389.11851 0 622900 -389.11851 -389.11851 -0.40460575 -0.37248272 -0.50933822 -0.3319963 -389.11851 0 623000 -389.11851 -389.11851 -0.090410927 -0.074555935 -0.11083552 -0.085841323 -389.11851 0 623100 -389.11851 -389.11851 -7.1722743e-05 0.00083537908 -0.0023277717 0.0012772243 -389.11851 0 623200 -389.11851 -389.11851 -3.9153235e-06 -1.4268059e-05 -5.0484287e-06 7.5705169e-06 -389.11851 0 623245 -389.11851 -389.11851 4.8974698e-07 5.9705534e-08 1.3035013e-06 1.0603413e-07 -389.11851 0 Loop time of 0.348747 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11772017 -389.11851168 -389.11851168 Force two-norm initial, final = 0.290138 2.13568e-08 Force max component initial, final = 0.263515 4.88219e-09 Final line search alpha, max atom move = 1 4.88219e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29749 | 0.29749 | 0.29749 | 0.0 | 85.30 Neigh | 0.0072763 | 0.0072763 | 0.0072763 | 0.0 | 2.09 Comm | 0.010474 | 0.010474 | 0.010474 | 0.0 | 3.00 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.15 Other | | 0.0329 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 623245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623245 -389.16703 -389.16703 -132.72327 -65.724684 -64.087453 -268.35767 -389.16703 0 623300 -389.16824 -389.16824 0.30542477 0.62538769 -2.909341 3.2002276 -389.16824 0 623400 -389.16826 -389.16826 3.8912759 3.0610766 2.0257606 6.5869905 -389.16826 0 623500 -389.16826 -389.16826 1.1816076 0.7869511 2.26828 0.48959183 -389.16826 0 623600 -389.16826 -389.16826 -0.015698225 0.035158336 -0.051779657 -0.030473355 -389.16826 0 623700 -389.16826 -389.16826 0.0017950658 -0.0039248972 -0.026350713 0.035660808 -389.16826 0 623800 -389.16826 -389.16826 -2.9221579e-05 -0.00014107703 0.00013847143 -8.5059137e-05 -389.16826 0 623862 -389.16826 -389.16826 0.00017918102 0.00015058935 0.00018017648 0.00020677724 -389.16826 0 Loop time of 0.425879 on 1 procs for 617 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 = -389.167032385 -389.168264314 -389.168264314 Force two-norm initial, final = 0.35797 5.30892e-07 Force max component initial, final = 0.319137 2.45903e-07 Final line search alpha, max atom move = 1 2.45903e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3531 | 0.3531 | 0.3531 | 0.0 | 82.91 Neigh | 0.017975 | 0.017975 | 0.017975 | 0.0 | 4.22 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 3.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.13 Other | | 0.04065 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 623862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623862 -389.22301 -389.22301 -134.05974 -41.449552 -74.315119 -286.41454 -389.22301 0 623900 -389.22449 -389.22449 19.488613 37.918587 14.433266 6.1139864 -389.22449 0 624000 -389.22454 -389.22454 4.7547438 4.6543045 4.585652 5.0242749 -389.22454 0 624100 -389.22454 -389.22454 -0.0016136385 0.15698629 -0.31255887 0.15073167 -389.22454 0 624200 -389.22454 -389.22454 0.24268664 0.26908231 0.16966982 0.28930781 -389.22454 0 624300 -389.22454 -389.22454 -0.0011618362 -0.0028839277 0.0087430845 -0.0093446653 -389.22454 0 624374 -389.22454 -389.22454 0.013057582 0.014978586 0.012771172 0.011422989 -389.22454 0 Loop time of 0.374432 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 = -389.223009058 -389.224543402 -389.224543402 Force two-norm initial, final = 0.379984 2.76574e-05 Force max component initial, final = 0.340544 1.78056e-05 Final line search alpha, max atom move = 1 1.78056e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3055 | 0.3055 | 0.3055 | 0.0 | 81.59 Neigh | 0.020842 | 0.020842 | 0.020842 | 0.0 | 5.57 Comm | 0.012072 | 0.012072 | 0.012072 | 0.0 | 3.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.13 Other | | 0.03546 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 624374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624374 -389.28092 -389.28092 -233.24281 -101.1539 -88.351598 -510.22295 -389.28092 0 624400 -389.2838 -389.2838 -124.19097 -158.35114 -202.77979 -11.441965 -389.2838 0 624500 -389.2843 -389.2843 1.8858091 2.455746 1.1067717 2.0949096 -389.2843 0 624600 -389.28431 -389.28431 -1.5876188 -2.9943982 -1.0948768 -0.67358152 -389.28431 0 624700 -389.28431 -389.28431 -0.42542798 -1.0734864 -0.22762618 0.024828598 -389.28431 0 624800 -389.28431 -389.28431 -0.17294537 -0.12301638 -0.20589764 -0.1899221 -389.28431 0 624900 -389.28431 -389.28431 -0.013492978 0.04151591 -0.020193045 -0.061801801 -389.28431 0 625000 -389.28431 -389.28431 -0.024253556 0.035596038 -0.032478536 -0.075878171 -389.28431 0 625100 -389.28431 -389.28431 -0.0021512562 -0.02083782 -0.00024368851 0.01462774 -389.28431 0 625200 -389.28431 -389.28431 -6.9752399e-05 -0.00080818724 0.0013262888 -0.00072735873 -389.28431 0 625300 -389.28431 -389.28431 -4.4162204e-05 -5.8371088e-05 -2.6474074e-05 -4.7641451e-05 -389.28431 0 625400 -389.28431 -389.28431 -4.7709486e-07 -5.0477415e-07 -4.7541252e-07 -4.510979e-07 -389.28431 0 625463 -389.28431 -389.28431 -3.3585319e-09 -9.2277961e-09 1.8010259e-08 -1.8858058e-08 -389.28431 0 Loop time of 0.759774 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280918756 -389.284309894 -389.284309894 Force two-norm initial, final = 0.647999 8.00672e-11 Force max component initial, final = 0.606532 2.2421e-11 Final line search alpha, max atom move = 1 2.2421e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62714 | 0.62714 | 0.62714 | 0.0 | 82.54 Neigh | 0.034402 | 0.034402 | 0.034402 | 0.0 | 4.53 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 3.18 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.12 Other | | 0.07295 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 625463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625463 -389.34184 -389.34184 -226.58095 -91.141206 -88.45917 -500.14247 -389.34184 0 625500 -389.34474 -389.34474 -52.389418 -47.420321 -64.854764 -44.893169 -389.34474 0 625600 -389.34496 -389.34496 0.26427567 2.4916909 0.48008187 -2.1789457 -389.34496 0 625700 -389.34496 -389.34496 -0.92737174 -0.44247655 -0.53568633 -1.8039523 -389.34496 0 625800 -389.34496 -389.34496 -0.19966128 -0.42425376 -0.27635845 0.10162836 -389.34496 0 625900 -389.34496 -389.34496 -0.30726721 -0.57994993 -0.10283747 -0.23901422 -389.34496 0 626000 -389.34496 -389.34496 -0.083743164 -0.10366697 -0.025502069 -0.12206045 -389.34496 0 626100 -389.34496 -389.34496 0.22787473 0.28993761 0.21809793 0.17558867 -389.34496 0 626200 -389.34496 -389.34496 -0.0084918872 -0.02022168 -0.0057008687 0.00044688721 -389.34496 0 626300 -389.34496 -389.34496 -0.00045343435 0.0011200695 0.00097828677 -0.0034586593 -389.34496 0 Loop time of 0.559378 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341844658 -389.344962126 -389.344962126 Force two-norm initial, final = 0.634974 4.51394e-06 Force max component initial, final = 0.594301 4.11038e-06 Final line search alpha, max atom move = 1 4.11038e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45499 | 0.45499 | 0.45499 | 0.0 | 81.34 Neigh | 0.03318 | 0.03318 | 0.03318 | 0.0 | 5.93 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 3.28 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.13 Other | | 0.05202 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626300 -389.39388 -389.39388 -157.94734 -67.689175 -63.319358 -342.83347 -389.39388 0 626400 -389.39565 -389.39565 -3.0108227 -4.1256574 -0.57433858 -4.3324721 -389.39565 0 626500 -389.39566 -389.39566 1.2002252 -0.81397923 1.5662431 2.8484118 -389.39566 0 626600 -389.39566 -389.39566 1.826416 4.55294 -0.58747806 1.5137861 -389.39566 0 626700 -389.39566 -389.39566 -1.2301655 -1.6505402 -2.1137279 0.073771502 -389.39566 0 626800 -389.39566 -389.39566 0.019413865 0.0013765816 0.019558894 0.037306119 -389.39566 0 626900 -389.39566 -389.39566 0.023997274 -0.0029028584 0.049399934 0.025494745 -389.39566 0 627000 -389.39566 -389.39566 0.033584014 0.036768772 -0.0052342549 0.069217524 -389.39566 0 627100 -389.39566 -389.39566 0.00012492135 -0.0023281613 0.0025477636 0.00015516179 -389.39566 0 627200 -389.39566 -389.39566 8.4721446e-07 -9.2328064e-07 -1.4750743e-06 4.9399984e-06 -389.39566 0 627300 -389.39566 -389.39566 8.6247614e-08 8.7895128e-08 8.3503631e-08 8.7344082e-08 -389.39566 0 627400 -389.39566 -389.39566 -1.0411589e-09 -2.8551424e-09 -4.9955388e-09 4.7272045e-09 -389.39566 0 627414 -389.39566 -389.39566 -1.2128178e-08 -1.9109774e-08 -1.5637878e-08 -1.6368839e-09 -389.39566 0 Loop time of 0.74425 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393884753 -389.395663012 -389.395663012 Force two-norm initial, final = 0.442647 2.99698e-11 Force max component initial, final = 0.407231 2.26924e-11 Final line search alpha, max atom move = 1 2.26924e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62348 | 0.62348 | 0.62348 | 0.0 | 83.77 Neigh | 0.023601 | 0.023601 | 0.023601 | 0.0 | 3.17 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 3.16 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.12 Other | | 0.07252 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 627414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627414 -389.42637 -389.42637 -68.926939 -50.943608 -13.296256 -142.54096 -389.42637 0 627500 -389.42697 -389.42697 -4.3816901 -10.040829 -0.83772653 -2.2665145 -389.42697 0 627600 -389.42697 -389.42697 -0.66869138 -0.32424248 -1.0325877 -0.64924392 -389.42697 0 627700 -389.42697 -389.42697 -0.40205513 -0.162651 -0.87343722 -0.17007717 -389.42697 0 627800 -389.42697 -389.42697 -0.003076796 0.026299583 -0.011971543 -0.023558428 -389.42697 0 627870 -389.42697 -389.42697 -0.016865492 -0.017491438 -0.022047201 -0.011057836 -389.42697 0 Loop time of 0.305134 on 1 procs for 456 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 = -389.426366464 -389.426968227 -389.426968227 Force two-norm initial, final = 0.199626 3.77418e-05 Force max component initial, final = 0.169275 2.61789e-05 Final line search alpha, max atom move = 1 2.61789e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25036 | 0.25036 | 0.25036 | 0.0 | 82.05 Neigh | 0.015804 | 0.015804 | 0.015804 | 0.0 | 5.18 Comm | 0.0099313 | 0.0099313 | 0.0099313 | 0.0 | 3.25 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.13 Other | | 0.02857 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 627870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627870 -389.43342 -389.43342 -30.819609 -53.10579 27.500199 -66.853237 -389.43342 0 627900 -389.4335 -389.4335 -1.281626 -0.10577762 9.4296419 -13.168742 -389.4335 0 628000 -389.43351 -389.43351 -0.60919842 -0.24241601 -1.3688328 -0.21634642 -389.43351 0 628100 -389.43351 -389.43351 -0.670409 -0.71785802 -1.09189 -0.201479 -389.43351 0 628200 -389.43351 -389.43351 -0.26594521 -0.13271152 -0.35843668 -0.30668743 -389.43351 0 628300 -389.43351 -389.43351 0.045916883 0.048029383 0.059087796 0.030633469 -389.43351 0 628400 -389.43351 -389.43351 0.00019906555 -0.0013615603 0.0026123656 -0.00065360862 -389.43351 0 628500 -389.43351 -389.43351 5.9795097e-05 3.7432603e-05 9.0175676e-05 5.1777013e-05 -389.43351 0 628600 -389.43351 -389.43351 1.7509908e-06 5.5170401e-07 1.4115866e-06 3.2896818e-06 -389.43351 0 628661 -389.43351 -389.43351 -8.9653317e-08 -1.997033e-07 -2.555823e-08 -4.3698418e-08 -389.43351 0 Loop time of 0.519388 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433418501 -389.433514425 -389.433514425 Force two-norm initial, final = 0.109874 2.49199e-10 Force max component initial, final = 0.0793831 2.37122e-10 Final line search alpha, max atom move = 1 2.37122e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44281 | 0.44281 | 0.44281 | 0.0 | 85.26 Neigh | 0.0094807 | 0.0094807 | 0.0094807 | 0.0 | 1.83 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.04 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.13 Other | | 0.05046 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628661 -389.41339 -389.41339 51.326314 26.41811 88.436191 39.124641 -389.41339 0 628700 -389.41379 -389.41379 -0.19225615 -1.1125391 1.0072604 -0.47148978 -389.41379 0 628800 -389.41379 -389.41379 0.059356013 0.04576956 0.078801223 0.053497258 -389.41379 0 628900 -389.41379 -389.41379 0.0057609763 0.0066466181 0.0063655557 0.0042707551 -389.41379 0 628911 -389.41379 -389.41379 -0.017517038 -0.057729258 0.0079537148 -0.0027755709 -389.41379 0 Loop time of 0.164317 on 1 procs for 250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413394561 -389.413787389 -389.413787389 Force two-norm initial, final = 0.144234 7.09176e-05 Force max component initial, final = 0.105003 6.85511e-05 Final line search alpha, max atom move = 1 6.85511e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13879 | 0.13879 | 0.13879 | 0.0 | 84.47 Neigh | 0.0042439 | 0.0042439 | 0.0042439 | 0.0 | 2.58 Comm | 0.0050774 | 0.0050774 | 0.0050774 | 0.0 | 3.09 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.13 Other | | 0.01593 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628911 -389.36288 -389.36288 166.12658 118.0617 106.74423 273.57382 -389.36288 0 629000 -389.36486 -389.36486 -8.6713523 -15.002162 -16.168321 5.1564256 -389.36486 0 629100 -389.36487 -389.36487 0.37282474 0.39282482 0.37696151 0.34868789 -389.36487 0 629200 -389.36487 -389.36487 -0.043434339 0.16486342 -0.060030021 -0.23513642 -389.36487 0 629300 -389.36487 -389.36487 -0.00013891336 0.0011421347 0.00034404075 -0.0019029156 -389.36487 0 629400 -389.36487 -389.36487 5.0714964e-05 5.4184531e-05 4.8178564e-05 4.9781798e-05 -389.36487 0 629500 -389.36487 -389.36487 -5.4695475e-08 -4.7832485e-08 -6.5437543e-08 -5.0816398e-08 -389.36487 0 629580 -389.36487 -389.36487 -1.8645046e-09 3.7921096e-09 -7.5568936e-09 -1.8287298e-09 -389.36487 0 Loop time of 0.466006 on 1 procs for 669 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 = -389.362883222 -389.364869241 -389.364869241 Force two-norm initial, final = 0.415897 1.14545e-11 Force max component initial, final = 0.324846 8.97401e-12 Final line search alpha, max atom move = 1 8.97401e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 82.57 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 4.43 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 3.22 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.13 Other | | 0.04485 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 629580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629580 -389.28433 -389.28433 240.73608 137.08679 89.523303 495.59815 -389.28433 0 629600 -389.28818 -389.28818 -22.055748 6.7798228 -33.728589 -39.218478 -389.28818 0 629700 -389.28839 -389.28839 1.0388614 2.3459071 2.965416 -2.1947388 -389.28839 0 629800 -389.2884 -389.2884 -0.38631779 -0.43289985 -0.15591742 -0.57013608 -389.2884 0 629900 -389.2884 -389.2884 -0.17226518 -0.13887242 0.043117141 -0.42104027 -389.2884 0 630000 -389.2884 -389.2884 0.048016216 0.069392263 -0.0085663835 0.083222768 -389.2884 0 630100 -389.2884 -389.2884 -0.0022522823 -0.0025860386 -0.0022528675 -0.0019179407 -389.2884 0 630200 -389.2884 -389.2884 0.00018457628 7.7561839e-05 0.00018243439 0.0002937326 -389.2884 0 630300 -389.2884 -389.2884 3.2250338e-06 3.9933324e-06 2.686475e-06 2.9952941e-06 -389.2884 0 630325 -389.2884 -389.2884 -2.923088e-07 -3.1109187e-07 -2.803041e-07 -2.8553043e-07 -389.2884 0 Loop time of 0.500882 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284327952 -389.288396453 -389.288396453 Force two-norm initial, final = 0.668208 7.12335e-10 Force max component initial, final = 0.588598 3.69617e-10 Final line search alpha, max atom move = 1 3.69617e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4192 | 0.4192 | 0.4192 | 0.0 | 83.69 Neigh | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.35 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 3.11 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.13 Other | | 0.04857 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 630325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630325 -389.18474 -389.18474 328.75832 168.62753 134.35606 683.29137 -389.18474 0 630400 -389.19104 -389.19104 -38.861661 -43.868542 -27.58395 -45.132492 -389.19104 0 630500 -389.19112 -389.19112 0.95082832 0.63739818 0.61969559 1.5953912 -389.19112 0 630600 -389.19112 -389.19112 -0.3838465 -0.80062667 0.041614098 -0.39252692 -389.19112 0 630700 -389.19113 -389.19113 -0.0013557903 -0.0022085694 0.0070077484 -0.0088665499 -389.19113 0 630800 -389.19113 -389.19113 -0.00044072935 -0.0039425288 0.0061299106 -0.0035095698 -389.19113 0 630900 -389.19113 -389.19113 -0.00026253022 -0.00031082451 0.00035905156 -0.00083581771 -389.19113 0 630958 -389.19113 -389.19113 -0.0001965761 -0.00015527376 -0.0002047455 -0.00022970903 -389.19113 0 Loop time of 0.450076 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 = -389.184735973 -389.191125059 -389.191125059 Force two-norm initial, final = 0.904167 4.67902e-07 Force max component initial, final = 0.81175 2.72873e-07 Final line search alpha, max atom move = 1 2.72873e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36752 | 0.36752 | 0.36752 | 0.0 | 81.66 Neigh | 0.02379 | 0.02379 | 0.02379 | 0.0 | 5.29 Comm | 0.014707 | 0.014707 | 0.014707 | 0.0 | 3.27 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.13 Other | | 0.04339 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 630958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630958 -389.07374 -389.07374 332.58338 147.28481 80.641002 769.82432 -389.07374 0 631000 -389.08114 -389.08114 -19.902554 -19.503149 -21.779299 -18.425212 -389.08114 0 631100 -389.08147 -389.08147 -2.4152769 -0.71755157 1.6769938 -8.2052729 -389.08147 0 631200 -389.08148 -389.08148 0.055910851 -0.14791372 0.15568752 0.15995875 -389.08148 0 631300 -389.08148 -389.08148 0.0067195629 0.030078027 -0.028943519 0.01902418 -389.08148 0 631400 -389.08148 -389.08148 0.046339522 0.029030282 0.04444476 0.065543526 -389.08148 0 631500 -389.08148 -389.08148 -3.0938462e-05 -0.00010086182 0.00020635277 -0.00019830634 -389.08148 0 631600 -389.08148 -389.08148 -3.6198518e-07 -1.0191042e-05 -5.7971502e-06 1.4902237e-05 -389.08148 0 631700 -389.08148 -389.08148 -1.7108983e-08 -2.13221e-08 -8.0000281e-09 -2.2004822e-08 -389.08148 0 631800 -389.08148 -389.08148 3.6731405e-09 -2.2067595e-08 4.255205e-08 -9.4650329e-09 -389.08148 0 631833 -389.08148 -389.08148 1.2568736e-08 1.2598918e-08 1.4134647e-08 1.0972643e-08 -389.08148 0 Loop time of 0.610645 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073738577 -389.0814816 -389.0814816 Force two-norm initial, final = 0.989718 2.66968e-11 Force max component initial, final = 0.914923 1.68071e-11 Final line search alpha, max atom move = 1 1.68071e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49452 | 0.49452 | 0.49452 | 0.0 | 80.98 Neigh | 0.036539 | 0.036539 | 0.036539 | 0.0 | 5.98 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 3.32 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.13 Other | | 0.05834 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631833 -388.96183 -388.96183 358.44574 170.34662 89.322147 815.66846 -388.96183 0 631900 -388.97057 -388.97057 -14.419878 -20.677362 -25.812641 3.230368 -388.97057 0 632000 -388.97083 -388.97083 -0.71718012 -0.80628135 -0.21889116 -1.1263679 -388.97083 0 632100 -388.97084 -388.97084 -0.10104535 0.014403365 -0.27889057 -0.038648832 -388.97084 0 632200 -388.97084 -388.97084 -0.8080487 -0.90290861 -0.77529172 -0.74594578 -388.97084 0 632293 -388.97084 -388.97084 0.00099498569 0.0036898731 4.2977379e-05 -0.00074789338 -388.97084 0 Loop time of 0.359505 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 = -388.961825859 -388.970836681 -388.970836681 Force two-norm initial, final = 1.04586 2.39232e-05 Force max component initial, final = 0.96988 5.41291e-06 Final line search alpha, max atom move = 1 5.41291e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26761 | 0.26761 | 0.26761 | 0.0 | 74.44 Neigh | 0.046989 | 0.046989 | 0.046989 | 0.0 | 13.07 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 3.55 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.12 Other | | 0.03164 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 134 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 : 632293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632293 -388.93011 -388.93011 191.72232 30.78908 139.13808 405.23979 -388.93011 0 632300 -388.93118 -388.93118 12.419689 -34.550937 3.770215 68.03979 -388.93118 0 632400 -388.93218 -388.93218 3.1740474 9.9213884 -1.9237594 1.5245133 -388.93218 0 632500 -388.93219 -388.93219 0.92468419 1.7311067 0.33419011 0.70875581 -388.93219 0 632600 -388.93219 -388.93219 0.51391224 0.059246505 0.8805614 0.60192883 -388.93219 0 632700 -388.93219 -388.93219 0.099039338 0.1494967 0.042637545 0.10498377 -388.93219 0 632800 -388.93219 -388.93219 0.13446323 0.048592162 0.15161732 0.20318021 -388.93219 0 632900 -388.93219 -388.93219 0.015420011 0.028095451 0.015456031 0.0027085507 -388.93219 0 Loop time of 0.433804 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.93010698 -388.932194642 -388.932194642 Force two-norm initial, final = 0.525702 5.89487e-05 Force max component initial, final = 0.482186 3.34507e-05 Final line search alpha, max atom move = 1 3.34507e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35349 | 0.35349 | 0.35349 | 0.0 | 81.49 Neigh | 0.022216 | 0.022216 | 0.022216 | 0.0 | 5.12 Comm | 0.014444 | 0.014444 | 0.014444 | 0.0 | 3.33 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.13 Other | | 0.043 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 632900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632900 -388.82828 -388.82828 490.24379 383.10202 179.21624 908.41311 -388.82828 0 633000 -388.83939 -388.83939 -14.795988 -12.538878 -18.13573 -13.713357 -388.83939 0 633100 -388.83943 -388.83943 -0.030471403 0.0048161762 0.052958855 -0.14918924 -388.83943 0 633200 -388.83943 -388.83943 -0.22039064 0.24427389 -0.026207123 -0.87923868 -388.83943 0 633300 -388.83944 -388.83944 0.10464792 -0.18647331 0.054637755 0.44577933 -388.83944 0 633400 -388.83944 -388.83944 0.0028282393 -0.015449594 0.0048012588 0.019133053 -388.83944 0 633500 -388.83944 -388.83944 0.00010865478 -1.2852921e-05 0.00033797681 8.404526e-07 -388.83944 0 633600 -388.83944 -388.83944 1.06597e-05 8.9327766e-06 1.5788132e-05 7.2581925e-06 -388.83944 0 633700 -388.83944 -388.83944 5.7047091e-07 6.5616764e-07 3.4618687e-07 7.0905821e-07 -388.83944 0 633763 -388.83944 -388.83944 2.9167175e-09 3.279327e-09 1.4007102e-09 4.0701152e-09 -388.83944 0 Loop time of 0.624025 on 1 procs for 863 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 = -388.828281948 -388.839435119 -388.839435119 Force two-norm initial, final = 1.23425 1.88358e-11 Force max component initial, final = 1.08136 4.84516e-12 Final line search alpha, max atom move = 1 4.84516e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50499 | 0.50499 | 0.50499 | 0.0 | 80.92 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 5.78 Comm | 0.020555 | 0.020555 | 0.020555 | 0.0 | 3.29 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.13 Other | | 0.06145 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633763 -388.75451 -388.75451 283.26008 197.04022 37.864668 614.87536 -388.75451 0 633800 -388.76089 -388.76089 35.557208 58.505492 34.431532 13.7346 -388.76089 0 633900 -388.7616 -388.7616 -0.15611807 -7.6278476 8.3398262 -1.1803328 -388.7616 0 634000 -388.76161 -388.76161 -1.5663727 -2.0177023 -0.78140165 -1.9000142 -388.76161 0 634100 -388.76161 -388.76161 -0.71807416 -1.1080389 -0.3795299 -0.66665369 -388.76161 0 634200 -388.76161 -388.76161 -0.024233952 -0.040719055 -0.0008829893 -0.031099813 -388.76161 0 634300 -388.76161 -388.76161 -0.0019870485 -0.015172869 0.0055692465 0.0036424771 -388.76161 0 634358 -388.76161 -388.76161 -0.0059307828 0.00378144 -0.011395893 -0.010177896 -388.76161 0 Loop time of 0.403665 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 = -388.754510577 -388.761609678 -388.761609678 Force two-norm initial, final = 0.807375 1.87894e-05 Force max component initial, final = 0.732598 1.35888e-05 Final line search alpha, max atom move = 1 1.35888e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33015 | 0.33015 | 0.33015 | 0.0 | 81.79 Neigh | 0.020689 | 0.020689 | 0.020689 | 0.0 | 5.13 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 3.27 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.14 Other | | 0.03895 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 634358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634358 -388.6941 -388.6941 226.7086 180.83018 5.0928662 494.20276 -388.6941 0 634400 -388.6995 -388.6995 4.274362 -3.6547954 0.0095589956 16.468322 -388.6995 0 634500 -388.70018 -388.70018 0.3444146 0.72130908 -0.01270472 0.32463944 -388.70018 0 634600 -388.70019 -388.70019 1.462797 1.6599738 1.4926082 1.2358089 -388.70019 0 634700 -388.70019 -388.70019 0.35407934 0.35148079 0.26287039 0.44788685 -388.70019 0 634800 -388.70019 -388.70019 0.035327444 0.034926563 0.052844972 0.018210797 -388.70019 0 634900 -388.70019 -388.70019 0.031451943 -0.001532984 0.1523097 -0.056420891 -388.70019 0 635000 -388.70019 -388.70019 0.066823725 0.072476058 0.075269725 0.052725394 -388.70019 0 635100 -388.70019 -388.70019 0.006529221 -0.013989787 0.015546897 0.018030553 -388.70019 0 635200 -388.70019 -388.70019 0.00030653191 0.0002361841 0.0003166181 0.00036679351 -388.70019 0 635300 -388.70019 -388.70019 4.9670513e-07 4.2978949e-07 6.6674495e-07 3.9358096e-07 -388.70019 0 635400 -388.70019 -388.70019 -1.7552723e-08 -2.1799482e-08 -1.5877452e-08 -1.4981234e-08 -388.70019 0 635426 -388.70019 -388.70019 9.6382612e-09 1.0064359e-08 9.9986902e-09 8.851734e-09 -388.70019 0 Loop time of 0.745232 on 1 procs for 1068 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.694098103 -388.70018864 -388.70018864 Force two-norm initial, final = 0.658369 2.29783e-11 Force max component initial, final = 0.589236 1.2008e-11 Final line search alpha, max atom move = 1 1.2008e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62131 | 0.62131 | 0.62131 | 0.0 | 83.37 Neigh | 0.02365 | 0.02365 | 0.02365 | 0.0 | 3.17 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 3.19 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.13 Other | | 0.07535 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 635426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635426 -388.65141 -388.65141 181.08649 194.44912 -8.1017984 356.91215 -388.65141 0 635500 -388.6562 -388.6562 -73.635593 -66.714989 -91.418613 -62.773176 -388.6562 0 635600 -388.65636 -388.65636 1.2014866 2.2885343 0.99002799 0.32589747 -388.65636 0 635700 -388.65637 -388.65637 -0.74621185 -0.95971186 -0.22413696 -1.0547867 -388.65637 0 635800 -388.65637 -388.65637 -0.41120668 -0.27823542 -0.24406775 -0.71131688 -388.65637 0 635900 -388.65637 -388.65637 -0.24858425 -0.1627406 -0.36889162 -0.21412054 -388.65637 0 636000 -388.65637 -388.65637 -0.42218233 -0.24382689 -0.50616787 -0.51655223 -388.65637 0 636100 -388.65637 -388.65637 -0.48268334 -0.70864099 -0.33544435 -0.40396467 -388.65637 0 636200 -388.65637 -388.65637 0.029612956 0.17843618 -0.04960963 -0.039987681 -388.65637 0 636300 -388.65637 -388.65637 0.018641415 -0.034667722 0.021527323 0.069064644 -388.65637 0 636400 -388.65637 -388.65637 0.021565258 0.079853362 0.14038016 -0.15553775 -388.65637 0 636500 -388.65637 -388.65637 -0.0050912064 -0.051326381 -0.01487385 0.050926612 -388.65637 0 636600 -388.65637 -388.65637 1.5355672e-05 -0.00038231161 0.0010575755 -0.00062919692 -388.65637 0 636700 -388.65637 -388.65637 -0.00035103815 -0.00031121464 -0.00042463009 -0.00031726972 -388.65637 0 636800 -388.65637 -388.65637 1.858136e-06 -6.5002266e-06 8.1368678e-06 3.9377668e-06 -388.65637 0 636869 -388.65637 -388.65637 3.4718202e-07 3.5545226e-07 3.3851361e-07 3.475802e-07 -388.65637 0 Loop time of 0.980131 on 1 procs for 1443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651407245 -388.656367155 -388.656367155 Force two-norm initial, final = 0.508939 7.63545e-10 Force max component initial, final = 0.425853 4.2438e-10 Final line search alpha, max atom move = 1 4.2438e-10 Iterations, force evaluations = 1443 2886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81726 | 0.81726 | 0.81726 | 0.0 | 83.38 Neigh | 0.031025 | 0.031025 | 0.031025 | 0.0 | 3.17 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 3.21 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.03 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.13 Other | | 0.09879 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636869 -388.62549 -388.62549 192.14113 298.01765 -12.859891 291.26564 -388.62549 0 636900 -388.62839 -388.62839 -110.19924 -178.47001 -37.547169 -114.58053 -388.62839 0 637000 -388.62909 -388.62909 5.020682 12.722891 0.8234878 1.5156676 -388.62909 0 637100 -388.62913 -388.62913 -0.56328266 -0.55833708 -0.9576933 -0.17381759 -388.62913 0 637200 -388.62913 -388.62913 -0.25558043 -0.06582725 -0.45669622 -0.24421781 -388.62913 0 637300 -388.62913 -388.62913 0.020721654 -0.034630914 0.11403738 -0.017241502 -388.62913 0 637400 -388.62913 -388.62913 -1.1652425e-05 0.00011743743 0.00015299675 -0.00030539146 -388.62913 0 637500 -388.62913 -388.62913 -1.192511e-05 -1.5425714e-05 -1.0908936e-05 -9.4406806e-06 -388.62913 0 637600 -388.62913 -388.62913 2.8160283e-07 2.6519616e-07 2.8299161e-07 2.9662073e-07 -388.62913 0 637700 -388.62913 -388.62913 -1.1259899e-09 -7.7839672e-10 -2.5538075e-09 -4.5765494e-11 -388.62913 0 637767 -388.62913 -388.62913 7.4229541e-10 3.8238522e-09 -1.8348478e-09 2.3788184e-10 -388.62913 0 Loop time of 0.649004 on 1 procs for 898 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 = -388.625491099 -388.629126274 -388.629126274 Force two-norm initial, final = 0.513062 6.30222e-12 Force max component initial, final = 0.355835 4.56726e-12 Final line search alpha, max atom move = 1 4.56726e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53644 | 0.53644 | 0.53644 | 0.0 | 82.66 Neigh | 0.023781 | 0.023781 | 0.023781 | 0.0 | 3.66 Comm | 0.021251 | 0.021251 | 0.021251 | 0.0 | 3.27 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.13 Other | | 0.06653 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637767 -388.61622 -388.61622 235.52051 330.39738 2.730345 373.43381 -388.61622 0 637800 -388.61881 -388.61881 -15.830487 -15.987195 -16.160884 -15.343382 -388.61881 0 637900 -388.6193 -388.6193 -13.662109 0.70006835 2.9831802 -44.669575 -388.6193 0 638000 -388.61935 -388.61935 0.25248971 0.25824018 0.26223905 0.23698991 -388.61935 0 638100 -388.61935 -388.61935 -0.7034332 -0.86183467 -0.58386103 -0.66460391 -388.61935 0 638200 -388.61935 -388.61935 0.0096920634 -0.066123679 -0.034988161 0.13018803 -388.61935 0 638300 -388.61935 -388.61935 0.0022441798 0.0028110809 -0.037750847 0.041672306 -388.61935 0 638400 -388.61935 -388.61935 0.00036611627 0.00042642805 0.00046672438 0.00020519637 -388.61935 0 638500 -388.61935 -388.61935 -4.122747e-07 -1.5723229e-05 2.7673448e-05 -1.3187043e-05 -388.61935 0 638515 -388.61935 -388.61935 -1.2482342e-08 1.3223306e-07 -1.1116194e-07 -5.8518146e-08 -388.61935 0 Loop time of 0.5293 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616220428 -388.619348723 -388.619348723 Force two-norm initial, final = 0.604589 1.15919e-08 Force max component initial, final = 0.446161 3.33306e-09 Final line search alpha, max atom move = 1 3.33306e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42276 | 0.42276 | 0.42276 | 0.0 | 79.87 Neigh | 0.03595 | 0.03595 | 0.03595 | 0.0 | 6.79 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.39 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.05187 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 638515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638515 -388.61654 -388.61654 86.901361 60.393652 -7.7404754 208.05091 -388.61654 0 638600 -388.61745 -388.61745 -2.429832 -1.541362 -6.3974903 0.64935638 -388.61745 0 638700 -388.61749 -388.61749 -14.750787 -14.28109 -14.308748 -15.662524 -388.61749 0 638800 -388.61749 -388.61749 0.043633456 -0.12485566 -0.24196969 0.49772572 -388.61749 0 638900 -388.61749 -388.61749 -0.38271313 -0.41083748 -0.48993668 -0.24736521 -388.61749 0 639000 -388.61749 -388.61749 -0.051825028 -0.11792928 -0.064740259 0.027194455 -388.61749 0 639100 -388.61749 -388.61749 0.062143465 0.075533262 0.033368476 0.077528657 -388.61749 0 639200 -388.61749 -388.61749 0.0021207836 -0.012074213 0.018686449 -0.0002498852 -388.61749 0 639300 -388.61749 -388.61749 -5.1539558e-07 5.3554834e-06 -3.0592557e-06 -3.8424145e-06 -388.61749 0 639326 -388.61749 -388.61749 -3.1597363e-06 -0.00022772853 0.00013580431 8.2445012e-05 -388.61749 0 Loop time of 0.589881 on 1 procs for 811 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 = -388.616538531 -388.617492643 -388.617492643 Force two-norm initial, final = 0.262339 3.46617e-07 Force max component initial, final = 0.248737 2.72388e-07 Final line search alpha, max atom move = 1 2.72388e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47567 | 0.47567 | 0.47567 | 0.0 | 80.64 Neigh | 0.034078 | 0.034078 | 0.034078 | 0.0 | 5.78 Comm | 0.019944 | 0.019944 | 0.019944 | 0.0 | 3.38 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.13 Other | | 0.05927 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639326 -388.61912 -388.61912 48.952487 9.4976494 1.6026466 135.75717 -388.61912 0 639400 -388.61938 -388.61938 -36.472049 -31.966814 -50.409901 -27.039431 -388.61938 0 639500 -388.61943 -388.61943 1.2575085 2.3411105 0.94237588 0.48903898 -388.61943 0 639600 -388.61943 -388.61943 -2.2615953 -3.5882173 -1.8558087 -1.3407599 -388.61943 0 639700 -388.61943 -388.61943 -0.022362106 0.0092472155 -0.036832674 -0.039500861 -388.61943 0 639800 -388.61943 -388.61943 -0.039998512 -0.040105254 -0.018665248 -0.061225034 -388.61943 0 639900 -388.61943 -388.61943 -0.00234946 0.037660919 -0.023283537 -0.021425762 -388.61943 0 639945 -388.61943 -388.61943 3.3093908e-05 8.2807471e-05 -5.8052395e-05 7.4526647e-05 -388.61943 0 Loop time of 0.454318 on 1 procs for 619 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 = -388.619115685 -388.61943153 -388.61943153 Force two-norm initial, final = 0.163398 2.16886e-06 Force max component initial, final = 0.162377 4.19358e-07 Final line search alpha, max atom move = 1 4.19358e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36291 | 0.36291 | 0.36291 | 0.0 | 79.88 Neigh | 0.030121 | 0.030121 | 0.030121 | 0.0 | 6.63 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 3.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04505 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639945 -388.62302 -388.62302 -59.108508 -56.537963 19.202785 -139.99034 -388.62302 0 640000 -388.62353 -388.62353 -5.216587 -2.18529 -7.8306712 -5.6337997 -388.62353 0 640100 -388.62357 -388.62357 -0.031784708 0.13495103 -0.17829326 -0.052011898 -388.62357 0 640200 -388.62357 -388.62357 0.14732342 0.19219117 0.18773648 0.062042615 -388.62357 0 640300 -388.62357 -388.62357 0.057458113 0.047215142 0.09299206 0.032167137 -388.62357 0 640400 -388.62357 -388.62357 0.0011635361 0.0020051679 0.016267248 -0.014781808 -388.62357 0 640403 -388.62357 -388.62357 0.0024248364 0.0073906668 0.0091329419 -0.0092490995 -388.62357 0 Loop time of 0.310628 on 1 procs for 458 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 = -388.623024602 -388.623571561 -388.623571561 Force two-norm initial, final = 0.187027 2.01514e-05 Force max component initial, final = 0.167498 1.10669e-05 Final line search alpha, max atom move = 1 1.10669e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25406 | 0.25406 | 0.25406 | 0.0 | 81.79 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 5.05 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 3.27 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.13 Other | | 0.03023 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 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 : 640403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640403 -388.63181 -388.63181 -214.43419 -323.49592 38.639094 -358.44574 -388.63181 0 640500 -388.63497 -388.63497 -3.8072265 11.295594 -19.885637 -2.8316368 -388.63497 0 640600 -388.6356 -388.6356 -7.7810976 -4.4567342 -2.2548967 -16.631662 -388.6356 0 640700 -388.63561 -388.63561 -0.061261785 0.33483887 -0.16849326 -0.35013097 -388.63561 0 640800 -388.63562 -388.63562 -0.09792098 -0.98246446 0.42470038 0.26400114 -388.63562 0 640900 -388.63562 -388.63562 0.058881525 0.080389022 -0.08514065 0.1813962 -388.63562 0 641000 -388.63562 -388.63562 0.062556282 -0.0024108827 0.13042074 0.059658985 -388.63562 0 641100 -388.63562 -388.63562 0.091197671 0.10442645 0.089295065 0.079871501 -388.63562 0 641200 -388.63562 -388.63562 0.00099776662 0.00090182017 0.0011231555 0.00096832417 -388.63562 0 641300 -388.63562 -388.63562 0.00012552303 0.00028829593 2.9850525e-05 5.8422646e-05 -388.63562 0 641400 -388.63562 -388.63562 -2.1400188e-08 1.4250405e-06 -3.3039727e-06 1.8147317e-06 -388.63562 0 641500 -388.63562 -388.63562 1.4793411e-07 1.0055268e-06 -5.9706665e-07 3.5342129e-08 -388.63562 0 641584 -388.63562 -388.63562 2.3993653e-07 1.7017553e-07 1.81929e-07 3.6770505e-07 -388.63562 0 Loop time of 0.814783 on 1 procs for 1181 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631807696 -388.635615746 -388.635615746 Force two-norm initial, final = 0.587985 5.34783e-10 Force max component initial, final = 0.428775 4.39919e-10 Final line search alpha, max atom move = 1 4.39919e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66158 | 0.66158 | 0.66158 | 0.0 | 81.20 Neigh | 0.046469 | 0.046469 | 0.046469 | 0.0 | 5.70 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 3.33 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.12 Other | | 0.07839 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641584 -388.66501 -388.66501 -138.5788 -224.76765 20.310125 -211.27888 -388.66501 0 641600 -388.66749 -388.66749 -118.51086 -66.474688 -281.1901 -7.86779 -388.66749 0 641700 -388.67012 -388.67012 2.6668749 -10.569677 -5.462348 24.032649 -388.67012 0 641800 -388.67061 -388.67061 -3.184781 -3.4682846 -1.5678309 -4.5182274 -388.67061 0 641900 -388.67064 -388.67064 -0.088967803 -0.30657856 0.77038958 -0.73071443 -388.67064 0 642000 -388.67064 -388.67064 -1.7963939 0.18917672 -3.4634119 -2.1149465 -388.67064 0 642100 -388.67064 -388.67064 -0.0006212606 -0.00054756359 -0.0004746064 -0.00084161181 -388.67064 0 642200 -388.67064 -388.67064 -1.2608335e-06 -2.9514737e-05 -1.1774508e-06 2.6909687e-05 -388.67064 0 642300 -388.67064 -388.67064 -8.5133338e-06 4.2108129e-07 -1.5356688e-05 -1.0604394e-05 -388.67064 0 642400 -388.67064 -388.67064 -1.7453774e-07 -1.2777362e-07 -2.4672954e-07 -1.4911008e-07 -388.67064 0 642500 -388.67064 -388.67064 -1.7813278e-09 -5.9889192e-09 2.8738812e-09 -2.2289452e-09 -388.67064 0 642539 -388.67064 -388.67064 3.6771192e-09 4.9879867e-09 7.7642795e-09 -1.7209087e-09 -388.67064 0 Loop time of 0.71441 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665014442 -388.670640675 -388.670640675 Force two-norm initial, final = 0.387525 1.15117e-11 Force max component initial, final = 0.268519 9.26267e-12 Final line search alpha, max atom move = 1 9.26267e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5779 | 0.5779 | 0.5779 | 0.0 | 80.89 Neigh | 0.041339 | 0.041339 | 0.041339 | 0.0 | 5.79 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 3.30 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.14 Other | | 0.07037 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642539 -388.71917 -388.71917 -141.94097 -136.9992 5.914765 -294.73847 -388.71917 0 642600 -388.72415 -388.72415 -15.217715 -60.116216 45.839449 -31.376379 -388.72415 0 642700 -388.72461 -388.72461 -20.607455 -24.959178 -21.743799 -15.119389 -388.72461 0 642800 -388.72463 -388.72463 0.46791125 0.3890742 0.4010237 0.61363586 -388.72463 0 642900 -388.72463 -388.72463 -0.028174269 -0.025355639 -0.018972123 -0.040195046 -388.72463 0 643000 -388.72463 -388.72463 0.0017906747 0.0018498388 0.001896652 0.0016255333 -388.72463 0 643100 -388.72463 -388.72463 4.2570184e-05 2.329421e-05 0.00017064704 -6.6230695e-05 -388.72463 0 643200 -388.72463 -388.72463 1.3758164e-07 -1.8001407e-07 8.9745337e-07 -3.0469437e-07 -388.72463 0 643300 -388.72463 -388.72463 -3.813178e-09 -4.7277655e-09 1.675523e-08 -2.3466999e-08 -388.72463 0 643348 -388.72463 -388.72463 -8.2380096e-09 -6.8757855e-09 -6.5660747e-09 -1.1272169e-08 -388.72463 0 Loop time of 0.566504 on 1 procs for 809 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 = -388.719169422 -388.724627226 -388.724627226 Force two-norm initial, final = 0.415605 2.24577e-11 Force max component initial, final = 0.351742 1.34549e-11 Final line search alpha, max atom move = 1 1.34549e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46722 | 0.46722 | 0.46722 | 0.0 | 82.47 Neigh | 0.024867 | 0.024867 | 0.024867 | 0.0 | 4.39 Comm | 0.018284 | 0.018284 | 0.018284 | 0.0 | 3.23 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.13 Other | | 0.05523 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 643348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643348 -388.7902 -388.7902 -212.61991 -170.09211 -57.7499 -410.01771 -388.7902 0 643400 -388.79549 -388.79549 -39.727068 -47.119488 -87.264119 15.202402 -388.79549 0 643500 -388.79602 -388.79602 -3.3871337 -1.7422456 -3.9934674 -4.4256883 -388.79602 0 643600 -388.79603 -388.79603 0.79953635 2.1826187 1.0155472 -0.7995569 -388.79603 0 643700 -388.79603 -388.79603 0.053757273 1.7880658 0.94053935 -2.5673333 -388.79603 0 643800 -388.79603 -388.79603 0.012058406 0.24124936 -0.49934654 0.2942724 -388.79603 0 643900 -388.79603 -388.79603 -0.0173751 -0.018889352 -0.024419808 -0.0088161395 -388.79603 0 644000 -388.79603 -388.79603 0.0010272616 -0.0024631177 -0.0023675568 0.0079124593 -388.79603 0 644010 -388.79603 -388.79603 -7.4371545e-07 -0.00015862547 -1.9410878e-05 0.0001758052 -388.79603 0 Loop time of 0.476993 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 = -388.790196962 -388.79602777 -388.79602777 Force two-norm initial, final = 0.566535 9.42874e-07 Force max component initial, final = 0.488955 2.09672e-07 Final line search alpha, max atom move = 1 2.09672e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39063 | 0.39063 | 0.39063 | 0.0 | 81.89 Neigh | 0.023818 | 0.023818 | 0.023818 | 0.0 | 4.99 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 3.28 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.04623 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 644010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644010 -388.8745 -388.8745 -295.76384 -236.69004 -133.96168 -516.63979 -388.8745 0 644100 -388.88145 -388.88145 11.851447 29.641709 -7.3756019 13.288232 -388.88145 0 644200 -388.88158 -388.88158 -0.41538323 -0.18877202 -0.37971401 -0.67766365 -388.88158 0 644300 -388.88158 -388.88158 0.14009467 0.71203979 -0.37490319 0.083147392 -388.88158 0 644400 -388.88158 -388.88158 -0.3083435 -0.40540988 -0.26833967 -0.25128094 -388.88158 0 644500 -388.88158 -388.88158 -0.00041591824 -0.00028134091 -0.00026362677 -0.00070278703 -388.88158 0 644600 -388.88158 -388.88158 2.7618343e-05 3.1139308e-05 3.2211531e-05 1.950419e-05 -388.88158 0 644700 -388.88158 -388.88158 9.8751664e-09 1.8737865e-06 -3.1487855e-06 1.3046246e-06 -388.88158 0 644800 -388.88158 -388.88158 -5.1226184e-07 -4.0146549e-07 -8.7337391e-07 -2.619461e-07 -388.88158 0 644900 -388.88158 -388.88158 1.6044546e-08 2.7359722e-08 1.3841653e-08 6.9322638e-09 -388.88158 0 644957 -388.88158 -388.88158 -2.1277448e-09 -2.4476468e-09 -1.9530648e-09 -1.9825229e-09 -388.88158 0 Loop time of 0.684123 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 = -388.874497218 -388.881577179 -388.881577179 Force two-norm initial, final = 0.732721 4.92893e-12 Force max component initial, final = 0.61572 2.91529e-12 Final line search alpha, max atom move = 1 2.91529e-12 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55217 | 0.55217 | 0.55217 | 0.0 | 80.71 Neigh | 0.041748 | 0.041748 | 0.041748 | 0.0 | 6.10 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 3.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.14 Other | | 0.06646 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644957 -388.97326 -388.97326 -397.33883 -350.89697 -164.23691 -676.8826 -388.97326 0 645000 -388.98312 -388.98312 -68.524825 22.496324 -103.39565 -124.67515 -388.98312 0 645100 -388.9841 -388.9841 -1.186604 -6.0204053 1.1764249 1.2841684 -388.9841 0 645200 -388.98414 -388.98414 -0.18844305 -0.49244025 0.036633064 -0.10952198 -388.98414 0 645300 -388.98414 -388.98414 -0.20034676 -0.17354829 -0.26366377 -0.16382821 -388.98414 0 645400 -388.98414 -388.98414 0.00060058781 0.00052345409 -0.0019757606 0.0032540699 -388.98414 0 645500 -388.98414 -388.98414 -0.00069069679 -0.0007235622 -0.00055728029 -0.00079124788 -388.98414 0 645559 -388.98414 -388.98414 -0.0001257637 0.0014722044 -0.00070608858 -0.0011434069 -388.98414 0 Loop time of 0.449213 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973263194 -388.984140343 -388.984140343 Force two-norm initial, final = 0.967859 2.37604e-06 Force max component initial, final = 0.806133 1.7518e-06 Final line search alpha, max atom move = 1 1.7518e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35118 | 0.35118 | 0.35118 | 0.0 | 78.18 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 8.76 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 3.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.12 Other | | 0.0427 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14325 ave 14325 max 14325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14325 Ave neighs/atom = 123.491 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 : 645559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645559 -389.09296 -389.09296 -408.34797 -253.14086 -110.11808 -861.78497 -389.09296 0 645600 -389.10322 -389.10322 81.694012 40.287572 27.285305 177.50916 -389.10322 0 645700 -389.10382 -389.10382 -6.9092111 3.1111088 -21.358762 -2.4799803 -389.10382 0 645800 -389.10384 -389.10384 1.2727918 0.36229058 1.7100562 1.7460286 -389.10384 0 645900 -389.10384 -389.10384 1.0665204 1.7247358 0.85541232 0.61941301 -389.10384 0 646000 -389.10384 -389.10384 -0.0041319036 0.0052313682 -0.020719478 0.0030923992 -389.10384 0 646100 -389.10384 -389.10384 0.027146895 0.032569197 0.025452112 0.023419375 -389.10384 0 646200 -389.10384 -389.10384 -0.0096054798 -0.022943066 -0.029254316 0.023380943 -389.10384 0 646300 -389.10384 -389.10384 0.0010826972 0.0013282135 0.0037249389 -0.0018050609 -389.10384 0 646400 -389.10384 -389.10384 8.4956709e-05 0.00015999919 -2.373123e-05 0.00011860217 -389.10384 0 646407 -389.10384 -389.10384 -0.00039672791 -0.00051089905 -0.00030924975 -0.00037003492 -389.10384 0 Loop time of 0.615219 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092960963 -389.103838852 -389.103838852 Force two-norm initial, final = 1.11805 8.3653e-07 Force max component initial, final = 1.02535 6.07351e-07 Final line search alpha, max atom move = 1 6.07351e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50294 | 0.50294 | 0.50294 | 0.0 | 81.75 Neigh | 0.031441 | 0.031441 | 0.031441 | 0.0 | 5.11 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 3.27 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.05979 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646407 -389.21654 -389.21654 -348.76328 -143.24044 -141.75745 -761.29194 -389.21654 0 646500 -389.22506 -389.22506 -5.734907 -20.72803 -11.125267 14.648576 -389.22506 0 646600 -389.22511 -389.22511 -0.51859903 -0.87818665 -0.44777408 -0.22983638 -389.22511 0 646700 -389.22511 -389.22511 -0.61735463 -1.1519166 -1.1348093 0.43466203 -389.22511 0 646800 -389.22511 -389.22511 -0.032645702 -0.091365991 0.015283104 -0.02185422 -389.22511 0 646900 -389.22511 -389.22511 0.0010612051 0.0010021987 0.00050463672 0.0016767799 -389.22511 0 646930 -389.22511 -389.22511 9.0883282e-05 8.2811054e-05 7.7496565e-05 0.00011234223 -389.22511 0 Loop time of 0.375557 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216543522 -389.225113813 -389.225113813 Force two-norm initial, final = 0.982487 3.81233e-07 Force max component initial, final = 0.905099 1.33584e-07 Final line search alpha, max atom move = 1 1.33584e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29822 | 0.29822 | 0.29822 | 0.0 | 79.41 Neigh | 0.028795 | 0.028795 | 0.028795 | 0.0 | 7.67 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 3.35 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.12 Other | | 0.03544 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646930 -389.32955 -389.32955 -257.29518 -76.554338 -92.940149 -602.39105 -389.32955 0 647000 -389.33547 -389.33547 3.4730827 -4.9055938 9.0514685 6.2733733 -389.33547 0 647100 -389.33559 -389.33559 0.65849021 -0.24950218 3.4459979 -1.221025 -389.33559 0 647200 -389.33559 -389.33559 0.036328058 0.088789449 -0.051985599 0.072180322 -389.33559 0 647261 -389.33559 -389.33559 0.0029590252 0.0070141432 0.036229619 -0.034366687 -389.33559 0 Loop time of 0.265753 on 1 procs for 331 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 = -389.329553411 -389.335591163 -389.335591163 Force two-norm initial, final = 0.776819 6.03391e-05 Force max component initial, final = 0.715778 4.30338e-05 Final line search alpha, max atom move = 1 4.30338e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20786 | 0.20786 | 0.20786 | 0.0 | 78.21 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 8.75 Comm | 0.0090418 | 0.0090418 | 0.0090418 | 0.0 | 3.40 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.12 Other | | 0.02522 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 647261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647261 -389.4225 -389.4225 -205.65438 -65.077815 -92.965095 -458.92024 -389.4225 0 647300 -389.42649 -389.42649 -0.26497503 -0.80291954 5.2964107 -5.2884162 -389.42649 0 647400 -389.42664 -389.42664 -0.74066322 -3.4472791 -0.72401558 1.949305 -389.42664 0 647500 -389.42664 -389.42664 -0.44545484 -1.1338623 0.021040215 -0.22354243 -389.42664 0 647600 -389.42664 -389.42664 -0.4703517 -0.3816281 -1.1778544 0.14842734 -389.42664 0 647700 -389.42664 -389.42664 -0.071565247 0.23105281 -0.023098237 -0.42265032 -389.42664 0 647800 -389.42664 -389.42664 0.033994496 0.029794369 0.027805414 0.044383704 -389.42664 0 647900 -389.42664 -389.42664 -0.0043266801 -0.094921548 0.097748788 -0.01580728 -389.42664 0 647956 -389.42664 -389.42664 0.0062196542 0.0098015488 -0.003668892 0.012526306 -389.42664 0 Loop time of 0.502195 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422498496 -389.426637636 -389.426637636 Force two-norm initial, final = 0.603517 2.56937e-05 Force max component initial, final = 0.545085 1.48798e-05 Final line search alpha, max atom move = 1 1.48798e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40736 | 0.40736 | 0.40736 | 0.0 | 81.12 Neigh | 0.029657 | 0.029657 | 0.029657 | 0.0 | 5.91 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 3.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.13 Other | | 0.04793 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647956 -389.49211 -389.49211 -125.49791 -6.8287247 -97.078019 -272.58699 -389.49211 0 648000 -389.49397 -389.49397 9.7028457 13.633564 12.479762 2.9952111 -389.49397 0 648100 -389.49402 -389.49402 0.51566804 0.075546209 0.12378739 1.3476705 -389.49402 0 648200 -389.49402 -389.49402 -0.012942487 -0.014321838 0.072106442 -0.096612065 -389.49402 0 648300 -389.49402 -389.49402 -0.0022488023 0.021638652 -0.012100204 -0.016284855 -389.49402 0 648400 -389.49402 -389.49402 2.0497425e-05 1.431084e-05 3.5926162e-05 1.1255272e-05 -389.49402 0 648500 -389.49402 -389.49402 -8.8907098e-06 -8.0176939e-06 -1.119445e-05 -7.4599859e-06 -389.49402 0 648550 -389.49402 -389.49402 -3.7341225e-08 -1.4296483e-08 -2.9441663e-08 -6.8285529e-08 -389.49402 0 Loop time of 0.435898 on 1 procs for 594 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 = -389.492107201 -389.494020657 -389.494020657 Force two-norm initial, final = 0.377641 1.85235e-10 Force max component initial, final = 0.323656 8.10846e-11 Final line search alpha, max atom move = 1 8.10846e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35501 | 0.35501 | 0.35501 | 0.0 | 81.44 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 5.41 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 3.28 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.12 Other | | 0.04236 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 648550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648550 -389.53016 -389.53016 -60.151493 63.823609 -31.221935 -213.05615 -389.53016 0 648600 -389.53073 -389.53073 0.029923509 -0.37185727 -0.4818108 0.94343859 -389.53073 0 648700 -389.53075 -389.53075 1.3264163 0.88373494 0.66599514 2.4295188 -389.53075 0 648800 -389.53075 -389.53075 -0.1509384 0.17443702 -0.93797522 0.31072299 -389.53075 0 648900 -389.53075 -389.53075 -0.03372364 -0.30759746 0.15337268 0.053053857 -389.53075 0 649000 -389.53075 -389.53075 0.00058227167 0.013405707 -0.019947452 0.0082885604 -389.53075 0 649100 -389.53075 -389.53075 6.3694096e-05 -7.6318967e-05 0.00043904402 -0.00017164276 -389.53075 0 649200 -389.53075 -389.53075 4.076197e-07 3.8833004e-07 5.6919149e-07 2.6533757e-07 -389.53075 0 649300 -389.53075 -389.53075 -2.2227687e-07 -1.6638178e-07 -3.4348775e-07 -1.569611e-07 -389.53075 0 649400 -389.53075 -389.53075 -9.9739578e-10 1.8210944e-09 -3.52839e-09 -1.2848918e-09 -389.53075 0 649444 -389.53075 -389.53075 4.0117219e-09 5.3329468e-09 8.2342038e-09 -1.531985e-09 -389.53075 0 Loop time of 0.609014 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.530160841 -389.530753911 -389.530753911 Force two-norm initial, final = 0.276989 1.86961e-11 Force max component initial, final = 0.25292 9.77432e-12 Final line search alpha, max atom move = 1 9.77432e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51669 | 0.51669 | 0.51669 | 0.0 | 84.84 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 2.09 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.06 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.13 Other | | 0.06002 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 649444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649444 -389.53281 -389.53281 61.518182 85.739871 36.718594 62.096082 -389.53281 0 649500 -389.53293 -389.53293 -3.8815931 -3.6935352 -1.338844 -6.6124001 -389.53293 0 649600 -389.53293 -389.53293 0.66292751 0.33889555 1.0924422 0.55744482 -389.53293 0 649700 -389.53293 -389.53293 0.072443553 0.1346667 -0.12098014 0.2036441 -389.53293 0 649800 -389.53293 -389.53293 0.00032331216 0.00034060073 0.00035452466 0.00027481108 -389.53293 0 649900 -389.53293 -389.53293 -1.5563294e-06 1.4150399e-06 2.4195881e-05 -3.027991e-05 -389.53293 0 650000 -389.53293 -389.53293 4.5273124e-06 3.1773176e-06 6.7188232e-06 3.6857964e-06 -389.53293 0 650100 -389.53293 -389.53293 3.2293155e-09 1.2559999e-08 1.1016702e-08 -1.3888755e-08 -389.53293 0 650193 -389.53293 -389.53293 3.41997e-09 1.0754382e-08 1.4473455e-09 -1.9418178e-09 -389.53293 0 Loop time of 0.526087 on 1 procs for 749 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 = -389.532810716 -389.532934135 -389.532934135 Force two-norm initial, final = 0.139674 1.57533e-11 Force max component initial, final = 0.101773 1.27657e-11 Final line search alpha, max atom move = 1 1.27657e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45227 | 0.45227 | 0.45227 | 0.0 | 85.97 Neigh | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 0.46 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 3.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.14 Other | | 0.05447 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 650193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650193 -389.50493 -389.50493 76.722819 41.516234 51.23819 137.41403 -389.50493 0 650200 -389.50547 -389.50547 -10.531725 -7.3991145 -7.9876569 -16.208404 -389.50547 0 650300 -389.50559 -389.50559 -1.02105 -2.4654049 -0.71726867 0.11952362 -389.50559 0 650400 -389.50559 -389.50559 -0.040765475 -0.1914542 0.079703612 -0.01054584 -389.50559 0 650500 -389.50559 -389.50559 -0.068336864 -0.17252581 -0.042065365 0.0095805886 -389.50559 0 650600 -389.50559 -389.50559 -0.00020714968 -0.00032788823 -0.00056876649 0.0002752057 -389.50559 0 650700 -389.50559 -389.50559 0.0004369519 -0.0013279514 0.0032733642 -0.00063455715 -389.50559 0 650800 -389.50559 -389.50559 7.0678017e-06 1.020293e-05 1.661293e-06 9.3391826e-06 -389.50559 0 650900 -389.50559 -389.50559 -1.1996781e-08 -4.5299617e-08 3.6795213e-09 5.6297519e-09 -389.50559 0 651000 -389.50559 -389.50559 -4.0089335e-09 1.9855064e-08 -7.7729851e-09 -2.410888e-08 -389.50559 0 651060 -389.50559 -389.50559 -6.014752e-08 -3.4864471e-08 -1.2614571e-07 -1.9432381e-08 -389.50559 0 Loop time of 0.628303 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 = -389.504925756 -389.505588974 -389.505588974 Force two-norm initial, final = 0.206954 1.57372e-10 Force max component initial, final = 0.163122 1.49759e-10 Final line search alpha, max atom move = 1 1.49759e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52443 | 0.52443 | 0.52443 | 0.0 | 83.47 Neigh | 0.019435 | 0.019435 | 0.019435 | 0.0 | 3.09 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.22 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.06328 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651060 -389.4554 -389.4554 107.25156 8.3632373 74.425968 238.96546 -389.4554 0 651100 -389.45668 -389.45668 -12.914367 -49.138944 0.46751963 9.9283242 -389.45668 0 651200 -389.45672 -389.45672 -0.30999424 -3.9243367 1.825313 1.1690409 -389.45672 0 651300 -389.45672 -389.45672 0.081804983 0.090765535 0.033806356 0.12084306 -389.45672 0 651400 -389.45672 -389.45672 0.0024857302 0.002086894 0.0021007329 0.0032695636 -389.45672 0 651500 -389.45672 -389.45672 -3.088247e-06 -4.6352704e-06 -4.0798733e-06 -5.495973e-07 -389.45672 0 651600 -389.45672 -389.45672 -5.066245e-06 -3.3921196e-06 -6.5465772e-06 -5.2600382e-06 -389.45672 0 651696 -389.45672 -389.45672 -1.3917225e-09 3.7776738e-09 5.0027396e-10 -8.4531152e-09 -389.45672 0 Loop time of 0.441185 on 1 procs for 636 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 = -389.455401303 -389.456722061 -389.456722061 Force two-norm initial, final = 0.328379 1.33572e-11 Force max component initial, final = 0.283704 1.00351e-11 Final line search alpha, max atom move = 1 1.00351e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36619 | 0.36619 | 0.36619 | 0.0 | 83.00 Neigh | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.90 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 3.19 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04305 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 651696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651696 -389.393 -389.393 133.20997 -26.291176 90.388937 335.53214 -389.393 0 651700 -389.39337 -389.39337 -107.44914 -333.32645 -202.44327 213.42229 -389.39337 0 651800 -389.39488 -389.39488 2.1721871 1.8260088 1.9965423 2.6940102 -389.39488 0 651900 -389.39489 -389.39489 -0.16725466 -1.1267357 0.20335857 0.42161317 -389.39489 0 652000 -389.39489 -389.39489 0.13321826 0.13237576 0.20183905 0.065439967 -389.39489 0 652100 -389.39489 -389.39489 -1.2855279e-05 -0.0016451317 0.00091601217 0.00069055372 -389.39489 0 652200 -389.39489 -389.39489 1.4396892e-05 0.00028877093 6.5772215e-05 -0.00031135247 -389.39489 0 652220 -389.39489 -389.39489 -2.3613763e-05 -0.0008173434 0.00025349607 0.00049300604 -389.39489 0 Loop time of 0.375244 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39300013 -389.394886977 -389.394886977 Force two-norm initial, final = 0.443866 1.17801e-06 Force max component initial, final = 0.398411 9.70821e-07 Final line search alpha, max atom move = 1 9.70821e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30394 | 0.30394 | 0.30394 | 0.0 | 81.00 Neigh | 0.02233 | 0.02233 | 0.02233 | 0.0 | 5.95 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 3.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.14 Other | | 0.03602 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652220 -389.32695 -389.32695 125.40443 -56.404775 75.114937 357.50312 -389.32695 0 652300 -389.32881 -389.32881 0.59858257 3.316591 -2.0723403 0.551497 -389.32881 0 652400 -389.32883 -389.32883 -0.085856719 0.009657269 -0.18998132 -0.077246104 -389.32883 0 652500 -389.32883 -389.32883 0.46333658 0.92115143 0.17964135 0.28921696 -389.32883 0 652600 -389.32883 -389.32883 -0.085477738 0.17106623 -0.41207744 -0.015422009 -389.32883 0 652700 -389.32883 -389.32883 -0.018882511 -0.1042087 0.0015370302 0.04602414 -389.32883 0 652800 -389.32883 -389.32883 -0.17610193 -0.16706133 -0.22956079 -0.13168366 -389.32883 0 652869 -389.32883 -389.32883 0.0076452889 0.010897448 0.0033502245 0.0086881942 -389.32883 0 Loop time of 0.459285 on 1 procs for 649 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 = -389.326950197 -389.328832939 -389.328832939 Force two-norm initial, final = 0.466298 3.34714e-05 Force max component initial, final = 0.424581 1.29463e-05 Final line search alpha, max atom move = 1 1.29463e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3768 | 0.3768 | 0.3768 | 0.0 | 82.04 Neigh | 0.022074 | 0.022074 | 0.022074 | 0.0 | 4.81 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 3.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.13 Other | | 0.04512 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 652869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652869 -389.26408 -389.26408 102.71352 -73.392573 57.303875 324.22926 -389.26408 0 652900 -389.26541 -389.26541 14.766802 44.59295 -14.120502 13.827957 -389.26541 0 653000 -389.26553 -389.26553 6.1715337 8.0191348 3.7584848 6.7369814 -389.26553 0 653100 -389.26554 -389.26554 -0.63287747 -0.85941933 -0.37761471 -0.66159836 -389.26554 0 653200 -389.26554 -389.26554 0.022853222 0.010629803 -0.036215791 0.094145653 -389.26554 0 653244 -389.26554 -389.26554 0.08997675 0.08617367 0.095629053 0.088127527 -389.26554 0 Loop time of 0.264344 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264078965 -389.265540833 -389.265540833 Force two-norm initial, final = 0.423315 0.000185534 Force max component initial, final = 0.385138 0.000113616 Final line search alpha, max atom move = 1 0.000113616 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20975 | 0.20975 | 0.20975 | 0.0 | 79.35 Neigh | 0.021185 | 0.021185 | 0.021185 | 0.0 | 8.01 Comm | 0.0087664 | 0.0087664 | 0.0087664 | 0.0 | 3.32 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.12 Other | | 0.02425 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 653244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653244 -389.20968 -389.20968 104.40816 -30.57222 53.128071 290.66863 -389.20968 0 653300 -389.21075 -389.21075 -3.5032965 -0.55384904 -9.4566879 -0.49935244 -389.21075 0 653400 -389.21079 -389.21079 -0.84417003 -0.22113138 -1.2753133 -1.0360654 -389.21079 0 653500 -389.21079 -389.21079 -0.18021105 -0.21755915 -0.41680916 0.093735152 -389.21079 0 653600 -389.21079 -389.21079 -0.7036185 -0.53613676 -0.82486054 -0.7498582 -389.21079 0 653700 -389.21079 -389.21079 0.089021812 0.099834963 0.073014104 0.09421637 -389.21079 0 653800 -389.21079 -389.21079 0.001772094 0.0016720824 0.0029988599 0.0006453395 -389.21079 0 653900 -389.21079 -389.21079 0.0026356906 0.0059554706 0.0026868684 -0.00073526707 -389.21079 0 654000 -389.21079 -389.21079 2.5211173e-05 3.3666448e-05 1.8245255e-05 2.3721816e-05 -389.21079 0 654100 -389.21079 -389.21079 2.9145165e-07 3.0550388e-07 2.8746447e-07 2.8138661e-07 -389.21079 0 654155 -389.21079 -389.21079 -1.4467657e-09 -1.5400452e-09 4.6130316e-10 -3.2615551e-09 -389.21079 0 Loop time of 0.645354 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209681374 -389.210785474 -389.210785474 Force two-norm initial, final = 0.371694 1.01945e-11 Force max component initial, final = 0.34533 3.87451e-12 Final line search alpha, max atom move = 1 3.87451e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54045 | 0.54045 | 0.54045 | 0.0 | 83.75 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 3.06 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 3.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.13 Other | | 0.0639 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 654155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654155 -389.16777 -389.16777 112.16739 32.011887 38.013796 266.47647 -389.16777 0 654200 -389.16855 -389.16855 0.44866099 -10.594872 0.39048686 11.550368 -389.16855 0 654300 -389.16861 -389.16861 0.0017460146 0.046189822 0.027430251 -0.068382029 -389.16861 0 654400 -389.16861 -389.16861 0.15944552 0.11222051 0.11884004 0.24727599 -389.16861 0 654500 -389.16861 -389.16861 0.3811838 0.069970112 0.2978961 0.77568518 -389.16861 0 654600 -389.16861 -389.16861 -0.06675421 -0.071136713 -0.059801935 -0.069323982 -389.16861 0 654700 -389.16861 -389.16861 -0.00012465379 -1.1601762e-06 -0.00023786513 -0.00013493606 -389.16861 0 654800 -389.16861 -389.16861 -2.4755054e-05 -7.3157992e-05 -6.633604e-05 6.5228871e-05 -389.16861 0 654805 -389.16861 -389.16861 4.6412695e-07 -2.1987467e-06 1.6583796e-06 1.932748e-06 -389.16861 0 Loop time of 0.456929 on 1 procs for 650 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 = -389.167771065 -389.168606723 -389.168606723 Force two-norm initial, final = 0.337149 1.83775e-08 Force max component initial, final = 0.316641 3.85238e-09 Final line search alpha, max atom move = 1 3.85238e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37729 | 0.37729 | 0.37729 | 0.0 | 82.57 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 4.46 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 3.17 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.13 Other | | 0.04404 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 654805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654805 -389.13635 -389.13635 69.314201 -8.5363857 7.2396868 209.2393 -389.13635 0 654900 -389.13682 -389.13682 3.9474449 6.3127933 3.323733 2.2058084 -389.13682 0 655000 -389.13682 -389.13682 1.2086109 0.99959445 1.5761588 1.0500794 -389.13682 0 655100 -389.13682 -389.13682 0.12342826 -0.27988576 0.45069257 0.19947796 -389.13682 0 655200 -389.13682 -389.13682 0.066424216 0.05959896 0.090846292 0.048827395 -389.13682 0 655300 -389.13682 -389.13682 -0.0023780271 -0.0066507202 -0.0026066204 0.0021232591 -389.13682 0 655400 -389.13682 -389.13682 -0.0059394797 0.011626825 -0.0010416993 -0.028403565 -389.13682 0 655500 -389.13682 -389.13682 0.00066986233 0.00035440649 0.00064197141 0.0010132091 -389.13682 0 655531 -389.13682 -389.13682 1.503619e-06 1.8537633e-06 1.2956434e-06 1.3614502e-06 -389.13682 0 Loop time of 0.491022 on 1 procs for 726 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 = -389.136346265 -389.136818918 -389.136818918 Force two-norm initial, final = 0.259114 3.45093e-07 Force max component initial, final = 0.24867 1.04183e-07 Final line search alpha, max atom move = 1 1.04183e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40386 | 0.40386 | 0.40386 | 0.0 | 82.25 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 5.08 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.12 Other | | 0.04594 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 655531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655531 -389.11594 -389.11594 132.07358 160.60348 17.758156 217.8591 -389.11594 0 655600 -389.11637 -389.11637 -40.225575 -44.813374 -32.672304 -43.191047 -389.11637 0 655700 -389.11639 -389.11639 -0.0046089741 -0.075482742 0.18357725 -0.12192143 -389.11639 0 655800 -389.11639 -389.11639 -0.10448882 -0.28398624 -0.012059491 -0.017420728 -389.11639 0 655900 -389.11639 -389.11639 0.0063729421 -0.076602262 0.050754897 0.044966192 -389.11639 0 656000 -389.11639 -389.11639 -0.0012151998 0.063745929 0.029019811 -0.096411339 -389.11639 0 656100 -389.11639 -389.11639 0.024355147 0.021928715 0.015048959 0.036087767 -389.11639 0 656200 -389.11639 -389.11639 0.004168172 0.0046586239 0.0039384118 0.0039074802 -389.11639 0 656300 -389.11639 -389.11639 -6.1528525e-06 5.7666058e-05 5.1518609e-05 -0.00012764323 -389.11639 0 656304 -389.11639 -389.11639 1.1050016e-06 1.0019255e-06 -2.6633028e-06 4.976382e-06 -389.11639 0 Loop time of 0.512412 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 = -389.115942861 -389.116390023 -389.116390023 Force two-norm initial, final = 0.328249 4.64383e-08 Force max component initial, final = 0.258943 1.04511e-08 Final line search alpha, max atom move = 1 1.04511e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43206 | 0.43206 | 0.43206 | 0.0 | 84.32 Neigh | 0.013669 | 0.013669 | 0.013669 | 0.0 | 2.67 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 3.11 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.04997 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 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 : 656304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656304 -389.10736 -389.10736 65.262781 43.94937 4.652608 147.18637 -389.10736 0 656400 -389.1075 -389.1075 0.96910553 -0.56140336 2.4883424 0.98037757 -389.1075 0 656500 -389.1075 -389.1075 0.088942593 0.14040756 -2.3038035e-05 0.12644326 -389.1075 0 656600 -389.1075 -389.1075 0.36973211 0.69963237 0.19694774 0.21261623 -389.1075 0 656700 -389.1075 -389.1075 6.1707152e-05 0.0045427427 -0.0087038142 0.0043461929 -389.1075 0 656800 -389.1075 -389.1075 4.5978633e-05 0.00088245912 3.8938298e-05 -0.00078346152 -389.1075 0 656837 -389.1075 -389.1075 -1.0058e-05 -2.4205297e-05 5.8314034e-06 -1.1800107e-05 -389.1075 0 Loop time of 0.383188 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107363645 -389.107498648 -389.107498648 Force two-norm initial, final = 0.184281 7.57313e-08 Force max component initial, final = 0.174977 2.87777e-08 Final line search alpha, max atom move = 1 2.87777e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32183 | 0.32183 | 0.32183 | 0.0 | 83.99 Neigh | 0.0088415 | 0.0088415 | 0.0088415 | 0.0 | 2.31 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.16 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.03982 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 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 : 656837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656837 -389.10762 -389.10762 -30.351826 -135.71948 -18.291619 62.955621 -389.10762 0 656900 -389.10769 -389.10769 -0.817975 -0.81167718 0.43443954 -2.0766874 -389.10769 0 657000 -389.10769 -389.10769 0.19772405 0.58759277 -0.20452439 0.21010377 -389.10769 0 657100 -389.10769 -389.10769 0.83247102 1.4918383 0.71345331 0.29212147 -389.10769 0 657200 -389.10769 -389.10769 0.070353419 1.0280186 -1.2893697 0.47241134 -389.10769 0 657300 -389.10769 -389.10769 0.18261668 0.16421932 0.17417923 0.20945148 -389.10769 0 657400 -389.10769 -389.10769 -0.015819863 -0.033734228 -0.027686113 0.01396075 -389.10769 0 657500 -389.10769 -389.10769 -0.021311496 -0.060927597 -0.028068515 0.025061623 -389.10769 0 657600 -389.10769 -389.10769 -0.00012969699 -0.00037286448 -0.00063935293 0.00062312645 -389.10769 0 657603 -389.10769 -389.10769 4.2080637e-05 -0.00016177656 0.00024895164 3.9066834e-05 -389.10769 0 Loop time of 0.528376 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10761873 -389.107689168 -389.107689168 Force two-norm initial, final = 0.181216 5.99615e-07 Force max component initial, final = 0.161361 2.95975e-07 Final line search alpha, max atom move = 1 2.95975e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4485 | 0.4485 | 0.4485 | 0.0 | 84.88 Neigh | 0.0090408 | 0.0090408 | 0.0090408 | 0.0 | 1.71 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.14 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.13 Other | | 0.05343 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 657603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657603 -389.1202 -389.1202 -4.8040604 -65.192336 -5.4129063 56.193061 -389.1202 0 657700 -389.12032 -389.12032 1.0749533 2.0606353 0.46237788 0.70184661 -389.12032 0 657800 -389.12032 -389.12032 0.31730014 0.42953135 0.56738839 -0.045019319 -389.12032 0 657900 -389.12032 -389.12032 0.42390046 0.52020469 0.67033784 0.081158865 -389.12032 0 658000 -389.12032 -389.12032 0.066215046 -0.12985636 0.38702527 -0.058523766 -389.12032 0 658100 -389.12032 -389.12032 0.0016474862 0.00052755258 0.00066802178 0.0037468842 -389.12032 0 658165 -389.12032 -389.12032 -0.018328394 -0.020750361 -0.014597803 -0.019637019 -389.12032 0 Loop time of 0.368925 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120198735 -389.120321549 -389.120321549 Force two-norm initial, final = 0.111733 3.87125e-05 Force max component initial, final = 0.077507 2.46727e-05 Final line search alpha, max atom move = 1 2.46727e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31437 | 0.31437 | 0.31437 | 0.0 | 85.21 Neigh | 0.0062068 | 0.0062068 | 0.0062068 | 0.0 | 1.68 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.13 Other | | 0.03642 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 658165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658165 -389.14331 -389.14331 44.398444 61.799379 2.0363726 69.35958 -389.14331 0 658200 -389.14347 -389.14347 -3.7715214 -7.062711 -2.021641 -2.2302122 -389.14347 0 658300 -389.14347 -389.14347 -0.011976664 -0.092743881 -0.014253945 0.071067833 -389.14347 0 658400 -389.14347 -389.14347 0.018348759 0.016703338 0.01950826 0.018834678 -389.14347 0 658500 -389.14347 -389.14347 0.010113099 0.0093769138 0.010525359 0.010437023 -389.14347 0 658600 -389.14347 -389.14347 0.00015429497 0.00035096337 0.00022031192 -0.00010839037 -389.14347 0 658700 -389.14347 -389.14347 2.7350686e-08 -1.9249771e-07 -1.4779735e-07 4.2234712e-07 -389.14347 0 658800 -389.14347 -389.14347 -9.150501e-08 -9.5432515e-08 -9.8175065e-08 -8.0907449e-08 -389.14347 0 658900 -389.14347 -389.14347 1.8247486e-09 -4.8870944e-09 1.841118e-08 -8.0498403e-09 -389.14347 0 658932 -389.14347 -389.14347 1.0703679e-09 -7.4316176e-09 8.4170879e-09 2.2256334e-09 -389.14347 0 Loop time of 0.515494 on 1 procs for 767 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 = -389.143310135 -389.143474595 -389.143474595 Force two-norm initial, final = 0.122125 1.37233e-11 Force max component initial, final = 0.0824613 1.0008e-11 Final line search alpha, max atom move = 1 1.0008e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44332 | 0.44332 | 0.44332 | 0.0 | 86.00 Neigh | 0.0034733 | 0.0034733 | 0.0034733 | 0.0 | 0.67 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 3.07 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.13 Other | | 0.05205 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 658932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658932 -389.17871 -389.17871 -21.223721 -25.551392 -29.1774 -8.9423699 -389.17871 0 659000 -389.17905 -389.17905 0.18113648 0.41196966 -0.061920121 0.19335989 -389.17905 0 659100 -389.17905 -389.17905 0.013237132 0.020454184 0.016124097 0.0031331151 -389.17905 0 659131 -389.17905 -389.17905 -0.032550952 -0.027103878 -0.080534354 0.009985377 -389.17905 0 Loop time of 0.131643 on 1 procs for 199 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 = -389.17870666 -389.179048473 -389.179048473 Force two-norm initial, final = 0.0895717 0.000102948 Force max component initial, final = 0.0346908 9.57505e-05 Final line search alpha, max atom move = 1 9.57505e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10939 | 0.10939 | 0.10939 | 0.0 | 83.10 Neigh | 0.0052183 | 0.0052183 | 0.0052183 | 0.0 | 3.96 Comm | 0.0041811 | 0.0041811 | 0.0041811 | 0.0 | 3.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.13 Other | | 0.01265 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 12 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 : 659131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659131 -389.22407 -389.22407 -88.55023 -1.2304236 -55.480386 -208.93988 -389.22407 0 659200 -389.22489 -389.22489 7.7801829 9.9064161 8.6134735 4.820659 -389.22489 0 659300 -389.22489 -389.22489 -0.035400032 -0.0011897348 -0.082138781 -0.022871579 -389.22489 0 659363 -389.22489 -389.22489 -0.066444317 -0.061389253 -0.087257564 -0.050686133 -389.22489 0 Loop time of 0.185039 on 1 procs for 232 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 = -389.224070191 -389.224894961 -389.224894961 Force two-norm initial, final = 0.275831 0.000157592 Force max component initial, final = 0.248414 0.000103728 Final line search alpha, max atom move = 1 0.000103728 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14462 | 0.14462 | 0.14462 | 0.0 | 78.16 Neigh | 0.016104 | 0.016104 | 0.016104 | 0.0 | 8.70 Comm | 0.0063128 | 0.0063128 | 0.0063128 | 0.0 | 3.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.12 Other | | 0.01774 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 659363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659363 -389.27421 -389.27421 -90.982265 10.525441 -62.736179 -220.73606 -389.27421 0 659400 -389.27522 -389.27522 -14.590438 -10.636016 -21.767892 -11.367406 -389.27522 0 659500 -389.27525 -389.27525 0.24304379 -0.16322484 0.59536606 0.29699017 -389.27525 0 659600 -389.27525 -389.27525 -0.0013793054 0.016583647 0.0090886791 -0.029810242 -389.27525 0 659700 -389.27525 -389.27525 0.00043277189 0.00064691184 0.00073649215 -8.5088315e-05 -389.27525 0 659800 -389.27525 -389.27525 2.8332353e-05 -3.5238686e-05 1.9768165e-05 0.00010046758 -389.27525 0 659900 -389.27525 -389.27525 5.0437492e-09 1.3770698e-07 -1.6101377e-07 3.8438035e-08 -389.27525 0 659974 -389.27525 -389.27525 2.4649161e-09 5.1596384e-09 6.4745025e-09 -4.2393927e-09 -389.27525 0 Loop time of 0.421399 on 1 procs for 611 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 = -389.274210304 -389.275248177 -389.275248177 Force two-norm initial, final = 0.295344 2.94612e-11 Force max component initial, final = 0.262405 7.69573e-12 Final line search alpha, max atom move = 1 7.69573e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35353 | 0.35353 | 0.35353 | 0.0 | 83.89 Neigh | 0.011697 | 0.011697 | 0.011697 | 0.0 | 2.78 Comm | 0.013347 | 0.013347 | 0.013347 | 0.0 | 3.17 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.13 Other | | 0.04216 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 659974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659974 -389.32449 -389.32449 -205.02989 -82.013914 -78.671805 -454.40395 -389.32449 0 660000 -389.32679 -389.32679 24.484144 33.446615 18.378016 21.627803 -389.32679 0 660100 -389.32712 -389.32712 1.7357282 -0.44637715 1.6926547 3.9609072 -389.32712 0 660200 -389.32713 -389.32713 -0.10858182 0.20493186 -0.5692178 0.038540499 -389.32713 0 660300 -389.32713 -389.32713 0.13735595 0.045131342 0.23950641 0.12743008 -389.32713 0 660400 -389.32713 -389.32713 0.00029764089 -0.00052870969 0.0024380611 -0.0010164287 -389.32713 0 660500 -389.32713 -389.32713 5.8937437e-05 0.00070098154 -0.00074753388 0.00022336465 -389.32713 0 660600 -389.32713 -389.32713 3.8487363e-06 -6.7569716e-06 1.2604729e-05 5.6984517e-06 -389.32713 0 660700 -389.32713 -389.32713 1.0235528e-06 7.9629406e-07 1.1990054e-06 1.0753589e-06 -389.32713 0 660800 -389.32713 -389.32713 -1.4097783e-08 -1.3666858e-08 -1.2971658e-08 -1.5654832e-08 -389.32713 0 660848 -389.32713 -389.32713 1.6013877e-08 1.594072e-08 1.845477e-08 1.3646141e-08 -389.32713 0 Loop time of 0.624071 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 = -389.324489742 -389.327127624 -389.327127624 Force two-norm initial, final = 0.574172 3.74007e-11 Force max component initial, final = 0.54011 2.1925e-11 Final line search alpha, max atom move = 1 2.1925e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51536 | 0.51536 | 0.51536 | 0.0 | 82.58 Neigh | 0.024809 | 0.024809 | 0.024809 | 0.0 | 3.98 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 3.27 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.13 Other | | 0.06251 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 660848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660848 -389.37516 -389.37516 -187.44159 -72.396903 -80.838097 -409.08976 -389.37516 0 660900 -389.37726 -389.37726 -1.1387287 -10.930826 -3.9082521 11.422892 -389.37726 0 661000 -389.37735 -389.37735 -2.0117297 -2.020794 -2.174438 -1.839957 -389.37735 0 661100 -389.37735 -389.37735 0.013265449 0.059236985 -0.001298596 -0.018142043 -389.37735 0 661200 -389.37735 -389.37735 -0.00034590659 -0.00020110615 -0.0068199728 0.0059833591 -389.37735 0 661300 -389.37735 -389.37735 -2.6168017e-05 -8.4715678e-05 -5.9452138e-05 6.5663766e-05 -389.37735 0 661400 -389.37735 -389.37735 -8.1829619e-06 -1.1402296e-05 -5.0528316e-06 -8.0937582e-06 -389.37735 0 661485 -389.37735 -389.37735 -3.950721e-09 -8.7525249e-09 -4.093096e-09 9.9345794e-10 -389.37735 0 Loop time of 0.442014 on 1 procs for 637 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 = -389.375162347 -389.377349726 -389.377349726 Force two-norm initial, final = 0.520711 2.05538e-10 Force max component initial, final = 0.486072 5.60658e-11 Final line search alpha, max atom move = 1 5.60658e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3635 | 0.3635 | 0.3635 | 0.0 | 82.24 Neigh | 0.019338 | 0.019338 | 0.019338 | 0.0 | 4.38 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 3.29 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.04398 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661485 -389.41498 -389.41498 -121.82488 -56.191096 -61.770495 -247.51304 -389.41498 0 661500 -389.41588 -389.41588 39.008441 7.7337016 -5.1844106 114.47603 -389.41588 0 661600 -389.41603 -389.41603 -1.0293924 -3.2019599 1.4725783 -1.3587955 -389.41603 0 661700 -389.41603 -389.41603 0.0085034603 0.022505637 0.032711692 -0.029706948 -389.41603 0 661800 -389.41603 -389.41603 0.14173953 0.095874386 0.19342753 0.13591668 -389.41603 0 661900 -389.41603 -389.41603 0.078199544 0.13024711 0.04151814 0.062833381 -389.41603 0 662000 -389.41603 -389.41603 0.040272004 0.010483716 0.095531074 0.014801222 -389.41603 0 662027 -389.41603 -389.41603 -0.020689402 0.010394304 -0.03614886 -0.036313651 -389.41603 0 Loop time of 0.393626 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41498209 -389.416034169 -389.416034169 Force two-norm initial, final = 0.326609 6.27817e-05 Force max component initial, final = 0.294001 4.31368e-05 Final line search alpha, max atom move = 1 4.31368e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31861 | 0.31861 | 0.31861 | 0.0 | 80.94 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 5.70 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 3.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.13 Other | | 0.03888 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 662027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662027 -389.4343 -389.4343 -37.931374 -42.694043 -18.012706 -53.087373 -389.4343 0 662100 -389.43452 -389.43452 1.1704833 6.0736073 -0.8106054 -1.7515519 -389.43452 0 662200 -389.43452 -389.43452 0.20996773 0.27365403 -0.32104896 0.67729812 -389.43452 0 662300 -389.43452 -389.43452 0.055963059 0.094417766 0.12051471 -0.047043297 -389.43452 0 662400 -389.43452 -389.43452 0.30458931 0.32079215 0.27675713 0.31621866 -389.43452 0 662463 -389.43452 -389.43452 -0.0057830265 -0.0054293269 0.0013227798 -0.013242532 -389.43452 0 Loop time of 0.297725 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 = -389.434301427 -389.434518783 -389.434518783 Force two-norm initial, final = 0.0974679 1.71592e-05 Force max component initial, final = 0.0630463 1.57268e-05 Final line search alpha, max atom move = 1 1.57268e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2497 | 0.2497 | 0.2497 | 0.0 | 83.87 Neigh | 0.0084205 | 0.0084205 | 0.0084205 | 0.0 | 2.83 Comm | 0.0094483 | 0.0094483 | 0.0094483 | 0.0 | 3.17 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.13 Other | | 0.02969 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 662463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662463 -389.42975 -389.42975 -39.807393 -66.201815 5.9370963 -59.15746 -389.42975 0 662500 -389.42976 -389.42976 1.5828327 0.93163358 0.2090696 3.6077949 -389.42976 0 662600 -389.42977 -389.42977 -0.0033124265 -0.074086126 -0.0037552802 0.067904127 -389.42977 0 662700 -389.42977 -389.42977 0.0083029028 0.014081633 0.010323672 0.00050340365 -389.42977 0 662800 -389.42977 -389.42977 -0.00022528173 0.0041751101 0.0064235226 -0.011274478 -389.42977 0 662900 -389.42977 -389.42977 -0.013526797 -0.0085541572 -0.016246396 -0.015779839 -389.42977 0 663000 -389.42977 -389.42977 0.0073666627 0.0066465688 0.008476454 0.0069769652 -389.42977 0 663100 -389.42977 -389.42977 0.00086127656 0.00058368449 0.001070011 0.00093013419 -389.42977 0 663200 -389.42977 -389.42977 3.3646755e-06 3.5078535e-06 3.4262377e-06 3.1599353e-06 -389.42977 0 663300 -389.42977 -389.42977 3.9246971e-08 -5.1808309e-08 1.3715606e-07 3.2393156e-08 -389.42977 0 663400 -389.42977 -389.42977 -1.6785866e-08 -2.1549051e-08 -1.382693e-08 -1.4981617e-08 -389.42977 0 663476 -389.42977 -389.42977 -3.3669803e-08 -4.376868e-08 -1.9993776e-08 -3.7246953e-08 -389.42977 0 Loop time of 0.693798 on 1 procs for 1013 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429746923 -389.429767239 -389.429767239 Force two-norm initial, final = 0.105946 7.51145e-11 Force max component initial, final = 0.078614 5.19747e-11 Final line search alpha, max atom move = 1 5.19747e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59127 | 0.59127 | 0.59127 | 0.0 | 85.22 Neigh | 0.0083945 | 0.0083945 | 0.0083945 | 0.0 | 1.21 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 3.12 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.13 Other | | 0.07136 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 663476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663476 -389.39642 -389.39642 25.693303 -6.4195331 50.988762 32.510679 -389.39642 0 663500 -389.39698 -389.39698 10.041577 6.2962323 13.248451 10.580047 -389.39698 0 663600 -389.39698 -389.39698 -0.014869273 -0.010844298 -0.015728793 -0.018034729 -389.39698 0 663700 -389.39698 -389.39698 0.00058217572 -0.00046280386 -0.010678327 0.012887658 -389.39698 0 663789 -389.39698 -389.39698 -0.0010553599 -0.001234642 -0.00095158282 -0.00097985471 -389.39698 0 Loop time of 0.211743 on 1 procs for 313 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396421185 -389.39697958 -389.39697958 Force two-norm initial, final = 0.122658 2.18719e-06 Force max component initial, final = 0.0605454 1.46618e-06 Final line search alpha, max atom move = 1 1.46618e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18238 | 0.18238 | 0.18238 | 0.0 | 86.13 Neigh | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.25 Comm | 0.0065024 | 0.0065024 | 0.0065024 | 0.0 | 3.07 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.14 Other | | 0.02197 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663789 -389.33325 -389.33325 216.04894 163.85505 117.44325 366.84852 -389.33325 0 663800 -389.33575 -389.33575 104.56136 65.189802 33.562094 214.93217 -389.33575 0 663900 -389.33603 -389.33603 -5.4963919 -7.6772347 -3.526444 -5.2854969 -389.33603 0 664000 -389.33605 -389.33605 0.3388505 -1.4747856 3.1726452 -0.68130811 -389.33605 0 664100 -389.33605 -389.33605 -0.010285003 -0.023638093 -0.033592033 0.026375118 -389.33605 0 664200 -389.33605 -389.33605 0.016752205 0.032548303 -0.029209528 0.04691784 -389.33605 0 664286 -389.33605 -389.33605 9.8754716e-05 -3.7765601e-05 -0.00016380469 0.00049783444 -389.33605 0 Loop time of 0.348756 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 = -389.333245504 -389.336049323 -389.336049323 Force two-norm initial, final = 0.538797 3.65974e-06 Force max component initial, final = 0.43562 8.52425e-07 Final line search alpha, max atom move = 1 8.52425e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28266 | 0.28266 | 0.28266 | 0.0 | 81.05 Neigh | 0.020694 | 0.020694 | 0.020694 | 0.0 | 5.93 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 3.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.12 Other | | 0.03341 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 664286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664286 -389.24606 -389.24606 243.61269 119.22731 59.014616 552.59615 -389.24606 0 664300 -389.25029 -389.25029 164.90707 164.93683 146.92226 182.86212 -389.25029 0 664400 -389.25076 -389.25076 -1.5049495 -13.423488 -0.25633797 9.1649773 -389.25076 0 664500 -389.25078 -389.25078 0.50362216 0.26577643 0.34146593 0.90362412 -389.25078 0 664600 -389.25078 -389.25078 -0.16402468 -0.13348317 -0.25838502 -0.10020586 -389.25078 0 664700 -389.25078 -389.25078 0.0025842084 0.0094902014 -0.05616074 0.054423164 -389.25078 0 664737 -389.25078 -389.25078 -0.0038828764 -0.0042657008 -0.0038191969 -0.0035637316 -389.25078 0 Loop time of 0.329257 on 1 procs for 451 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246055898 -389.250783883 -389.250783883 Force two-norm initial, final = 0.725203 9.26726e-06 Force max component initial, final = 0.65636 5.06899e-06 Final line search alpha, max atom move = 1 5.06899e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26162 | 0.26162 | 0.26162 | 0.0 | 79.46 Neigh | 0.024614 | 0.024614 | 0.024614 | 0.0 | 7.48 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 3.36 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.13 Other | | 0.03144 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 664737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664737 -389.14009 -389.14009 330.58974 155.72538 104.29659 731.74724 -389.14009 0 664800 -389.14718 -389.14718 4.298528 6.7646746 1.9580373 4.172872 -389.14718 0 664900 -389.14732 -389.14732 -1.6435011 -1.766372 -1.3068219 -1.8573095 -389.14732 0 665000 -389.14733 -389.14733 -0.088156237 0.11482731 -0.4121412 0.03284518 -389.14733 0 665100 -389.14733 -389.14733 0.30322458 -0.067529293 0.59719479 0.38000824 -389.14733 0 665200 -389.14733 -389.14733 0.11442832 0.044128818 0.092872021 0.20628412 -389.14733 0 665300 -389.14733 -389.14733 0.095324961 0.13951201 0.063465767 0.082997104 -389.14733 0 665400 -389.14733 -389.14733 0.19419654 0.22059585 0.26996486 0.092028926 -389.14733 0 665500 -389.14733 -389.14733 0.0074464005 -0.015980251 0.039407558 -0.0010881054 -389.14733 0 665600 -389.14733 -389.14733 -0.00017283639 0.00030722202 -0.0002161142 -0.000609617 -389.14733 0 665662 -389.14733 -389.14733 -7.0883678e-05 3.4483766e-05 -0.00035077144 0.00010363664 -389.14733 0 Loop time of 0.670622 on 1 procs for 925 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140091467 -389.147326259 -389.147326259 Force two-norm initial, final = 0.951617 4.73614e-07 Force max component initial, final = 0.869418 4.16915e-07 Final line search alpha, max atom move = 1 4.16915e-07 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55598 | 0.55598 | 0.55598 | 0.0 | 82.91 Neigh | 0.023544 | 0.023544 | 0.023544 | 0.0 | 3.51 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 3.26 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.13 Other | | 0.06817 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 665662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665662 -389.02636 -389.02636 390.53329 178.40238 156.48557 836.71194 -389.02636 0 665700 -389.03505 -389.03505 -7.1405221 -5.0196706 -10.408683 -5.9932128 -389.03505 0 665800 -389.03545 -389.03545 0.54154119 2.569754 -0.73801205 -0.20711839 -389.03545 0 665900 -389.03546 -389.03546 3.0836749 2.3239846 2.1939026 4.7331373 -389.03546 0 666000 -389.03546 -389.03546 0.064519132 -0.047181187 -0.0089594294 0.24969801 -389.03546 0 666100 -389.03546 -389.03546 -0.011312596 -0.013270334 -0.0061600517 -0.014507402 -389.03546 0 666150 -389.03546 -389.03546 -0.097063456 -0.091773671 -0.1257567 -0.073659998 -389.03546 0 Loop time of 0.359048 on 1 procs for 488 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 = -389.026361721 -389.035461762 -389.035461762 Force two-norm initial, final = 1.08734 0.000205624 Force max component initial, final = 0.994589 0.000149565 Final line search alpha, max atom move = 1 0.000149565 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28325 | 0.28325 | 0.28325 | 0.0 | 78.89 Neigh | 0.028599 | 0.028599 | 0.028599 | 0.0 | 7.97 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 3.43 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03436 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 666150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666150 -388.91623 -388.91623 424.20707 254.55042 134.07466 883.99613 -388.91623 0 666200 -388.92627 -388.92627 42.24089 80.03068 22.448267 24.243723 -388.92627 0 666300 -388.92713 -388.92713 0.02582085 0.29243886 -3.9209249 3.7059486 -388.92713 0 666400 -388.92717 -388.92717 -0.15119901 -0.14307033 -0.14753345 -0.16299324 -388.92717 0 666500 -388.92717 -388.92717 0.066002112 0.075663374 0.045075977 0.077266984 -388.92717 0 666600 -388.92717 -388.92717 0.03035409 0.0011417982 0.031204998 0.058715475 -388.92717 0 666700 -388.92717 -388.92717 -0.00029444285 2.3611981e-05 -0.00072761178 -0.00017932877 -388.92717 0 666800 -388.92717 -388.92717 -2.8496099e-07 -0.00011416032 0.00013711793 -2.3812493e-05 -388.92717 0 666856 -388.92717 -388.92717 6.1423063e-09 2.4812535e-07 -4.7572858e-07 2.4603015e-07 -388.92717 0 Loop time of 0.557947 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 = linesearch alpha is zero Energy initial, next-to-last, final = -388.916225708 -388.927167476 -388.927167476 Force two-norm initial, final = 1.15472 2.05973e-09 Force max component initial, final = 1.05144 5.66336e-10 Final line search alpha, max atom move = 0.5 2.83168e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43545 | 0.43545 | 0.43545 | 0.0 | 78.04 Neigh | 0.047922 | 0.047922 | 0.047922 | 0.0 | 8.59 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.13 Other | | 0.05442 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666856 -388.89334 -388.89334 177.96079 44.162881 151.99279 337.72671 -388.89334 0 666900 -388.89462 -388.89462 10.796347 10.849891 10.590944 10.948206 -388.89462 0 667000 -388.8947 -388.8947 0.13833041 0.09044091 0.1995461 0.12500422 -388.8947 0 667100 -388.8947 -388.8947 -0.021017361 -0.33544694 -0.044669895 0.31706475 -388.8947 0 667200 -388.8947 -388.8947 -0.12108169 -0.1396618 -0.13624523 -0.087338029 -388.8947 0 667300 -388.8947 -388.8947 0.041468603 0.16911183 0.035816215 -0.080522236 -388.8947 0 667400 -388.8947 -388.8947 -0.0061515981 -0.0080801616 -0.001712298 -0.0086623346 -388.8947 0 667500 -388.8947 -388.8947 0.00020270449 0.00021830586 0.00019406067 0.00019574694 -388.8947 0 667600 -388.8947 -388.8947 -1.4987091e-06 2.4262605e-06 2.3654426e-06 -9.2878305e-06 -388.8947 0 667700 -388.8947 -388.8947 -3.1792198e-08 -1.4882612e-08 -8.8011186e-08 7.5172055e-09 -388.8947 0 667795 -388.8947 -388.8947 -3.0700431e-09 -4.9520002e-10 -5.081732e-09 -3.6331974e-09 -388.8947 0 Loop time of 0.675149 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893335855 -388.894700077 -388.894700077 Force two-norm initial, final = 0.456581 8.83465e-12 Force max component initial, final = 0.402046 6.05075e-12 Final line search alpha, max atom move = 1 6.05075e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55299 | 0.55299 | 0.55299 | 0.0 | 81.91 Neigh | 0.030951 | 0.030951 | 0.030951 | 0.0 | 4.58 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.30 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.13 Other | | 0.06786 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667795 -388.79494 -388.79494 427.47417 350.52869 142.10664 789.7872 -388.79494 0 667800 -388.80064 -388.80064 198.60723 182.49941 -26.216465 439.53875 -388.80064 0 667900 -388.80448 -388.80448 6.8712543 17.394718 35.083899 -31.864854 -388.80448 0 668000 -388.80462 -388.80462 5.4449668 7.0761805 5.1841303 4.0745897 -388.80462 0 668100 -388.80462 -388.80462 0.20608363 -0.084387876 0.53136566 0.1712731 -388.80462 0 668185 -388.80462 -388.80462 0.0025350701 0.020309341 -0.0050678388 -0.0076362919 -388.80462 0 Loop time of 0.308931 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794942257 -388.804620093 -388.804620093 Force two-norm initial, final = 1.08591 5.11804e-05 Force max component initial, final = 0.940496 2.4202e-05 Final line search alpha, max atom move = 1 2.4202e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23706 | 0.23706 | 0.23706 | 0.0 | 76.74 Neigh | 0.03137 | 0.03137 | 0.03137 | 0.0 | 10.15 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 3.51 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.12 Other | | 0.02921 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 668185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668185 -388.72064 -388.72064 354.61739 275.18379 118.25929 670.40908 -388.72064 0 668200 -388.72692 -388.72692 261.93465 207.96663 189.38028 388.45704 -388.72692 0 668300 -388.72916 -388.72916 -8.587336 -11.543067 3.458722 -17.677663 -388.72916 0 668400 -388.72925 -388.72925 3.1580203 3.2275035 1.1719615 5.0745961 -388.72925 0 668500 -388.72925 -388.72925 0.56321584 0.23855792 0.81431283 0.63677677 -388.72925 0 668600 -388.72925 -388.72925 -0.37086611 -0.54638276 -0.42393716 -0.14227843 -388.72925 0 668700 -388.72925 -388.72925 -0.089411347 -0.20152446 -0.08191929 0.015209708 -388.72925 0 668800 -388.72925 -388.72925 0.029084572 0.037132615 0.023770322 0.026350778 -388.72925 0 668900 -388.72925 -388.72925 0.00056959739 0.00014665176 0.0013422295 0.00021991089 -388.72925 0 669000 -388.72925 -388.72925 -1.8035284e-07 -1.9098922e-05 1.1018794e-05 7.5390699e-06 -388.72925 0 669028 -388.72925 -388.72925 -2.7327781e-06 -7.9942173e-06 6.8924615e-06 -7.0965785e-06 -388.72925 0 Loop time of 0.60883 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.720638011 -388.729251606 -388.729251606 Force two-norm initial, final = 0.912002 2.91424e-08 Force max component initial, final = 0.798982 9.53488e-09 Final line search alpha, max atom move = 1 9.53488e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48854 | 0.48854 | 0.48854 | 0.0 | 80.24 Neigh | 0.039553 | 0.039553 | 0.039553 | 0.0 | 6.50 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 3.39 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.13 Other | | 0.05918 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 122 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 : 669028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669028 -388.6639 -388.6639 283.2535 251.56795 70.462611 527.72992 -388.6639 0 669100 -388.67222 -388.67222 -0.82588473 1.4396557 -2.5749199 -1.34239 -388.67222 0 669200 -388.67257 -388.67257 -4.4897899 0.44887158 -5.0414256 -8.8768158 -388.67257 0 669300 -388.67259 -388.67259 0.066244115 2.3203176 -1.1087975 -1.0127877 -388.67259 0 669400 -388.67259 -388.67259 -0.042426948 -0.64919978 0.29459166 0.22732728 -388.67259 0 669500 -388.67259 -388.67259 0.036437247 -0.071755467 0.14520107 0.035866143 -388.67259 0 669600 -388.67259 -388.67259 -0.012539445 -0.032807063 0.0051895506 -0.010000822 -388.67259 0 669700 -388.67259 -388.67259 -0.0080855547 -0.007781795 -0.0089140433 -0.0075608258 -388.67259 0 669800 -388.67259 -388.67259 0.00041309636 0.0004193281 0.00043637842 0.00038358255 -388.67259 0 669900 -388.67259 -388.67259 7.4512088e-08 -2.8743461e-07 -1.083366e-06 1.5943369e-06 -388.67259 0 Loop time of 0.573309 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663902349 -388.672587317 -388.672587317 Force two-norm initial, final = 0.733136 4.05884e-09 Force max component initial, final = 0.629462 1.90126e-09 Final line search alpha, max atom move = 1 1.90126e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47692 | 0.47692 | 0.47692 | 0.0 | 83.19 Neigh | 0.020211 | 0.020211 | 0.020211 | 0.0 | 3.53 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 3.19 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.13 Other | | 0.05697 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14239 ave 14239 max 14239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14239 Ave neighs/atom = 122.75 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669900 -388.6286 -388.6286 170.39397 222.62853 -10.159316 298.71269 -388.6286 0 670000 -388.63335 -388.63335 -39.389831 -35.634653 -45.612215 -36.922624 -388.63335 0 670100 -388.63345 -388.63345 0.10795106 0.6160304 -0.46397864 0.17180143 -388.63345 0 670200 -388.63346 -388.63346 -0.2286768 -0.34936428 0.066728149 -0.40339428 -388.63346 0 670300 -388.63346 -388.63346 0.0038357656 0.024433971 -0.0039741691 -0.0089525052 -388.63346 0 670400 -388.63346 -388.63346 0.0036155955 0.00026934335 0.0053339154 0.0052435276 -388.63346 0 670500 -388.63346 -388.63346 -3.5807352e-05 -0.00020457145 -0.00017032754 0.00026747693 -388.63346 0 670600 -388.63346 -388.63346 4.6203668e-06 -1.912011e-05 7.6114897e-06 2.5369721e-05 -388.63346 0 670616 -388.63346 -388.63346 6.8289341e-09 -5.216014e-07 -3.8835035e-07 9.3043856e-07 -388.63346 0 Loop time of 0.496112 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628602744 -388.633456679 -388.633456679 Force two-norm initial, final = 0.468765 1.64098e-08 Force max component initial, final = 0.356661 3.98682e-09 Final line search alpha, max atom move = 1 3.98682e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41734 | 0.41734 | 0.41734 | 0.0 | 84.12 Neigh | 0.011073 | 0.011073 | 0.011073 | 0.0 | 2.23 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 3.22 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.13 Other | | 0.05093 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 670616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670616 -388.6067 -388.6067 228.05394 320.33174 -41.149905 404.97997 -388.6067 0 670700 -388.61135 -388.61135 -33.368876 4.3673112 -82.97403 -21.49991 -388.61135 0 670800 -388.61161 -388.61161 2.751252 6.5894623 -0.48947317 2.153767 -388.61161 0 670900 -388.61163 -388.61163 0.17431518 0.59531847 -0.057292237 -0.015080695 -388.61163 0 671000 -388.61163 -388.61163 -0.32570953 -1.4803884 -0.37459233 0.87785217 -388.61163 0 671100 -388.61163 -388.61163 -0.0042407343 0.0055767468 -0.010572336 -0.0077266132 -388.61163 0 671200 -388.61163 -388.61163 -0.00015803533 0.00017293172 -0.00066765647 2.0618766e-05 -388.61163 0 671300 -388.61163 -388.61163 -0.00016768045 -0.00011181269 -0.00013392443 -0.00025730422 -388.61163 0 671400 -388.61163 -388.61163 -5.2737144e-07 -3.5321091e-07 -6.1941331e-07 -6.0949011e-07 -388.61163 0 671500 -388.61163 -388.61163 4.9598269e-10 1.1870867e-09 1.2219659e-09 -9.2110449e-10 -388.61163 0 671510 -388.61163 -388.61163 4.2057693e-09 4.546199e-09 4.3831981e-09 3.6879108e-09 -388.61163 0 Loop time of 0.619341 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 = -388.606698232 -388.611630148 -388.611630148 Force two-norm initial, final = 0.632376 9.68555e-12 Force max component initial, final = 0.483876 5.43521e-12 Final line search alpha, max atom move = 1 5.43521e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51081 | 0.51081 | 0.51081 | 0.0 | 82.48 Neigh | 0.025195 | 0.025195 | 0.025195 | 0.0 | 4.07 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 3.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.15 Other | | 0.06206 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671510 -388.60454 -388.60454 167.83563 217.9499 -28.69012 314.24711 -388.60454 0 671600 -388.60766 -388.60766 70.994449 50.339349 48.604965 114.03903 -388.60766 0 671700 -388.61144 -388.61144 -3.0760317 -49.841305 22.108359 18.504851 -388.61144 0 671800 -388.61161 -388.61161 6.4936014 2.2198805 10.481142 6.7797821 -388.61161 0 671900 -388.61162 -388.61162 -5.151862 -6.2994165 -4.2255438 -4.9306259 -388.61162 0 672000 -388.61162 -388.61162 -0.16474146 -0.62521813 -0.13846793 0.26946167 -388.61162 0 672100 -388.61162 -388.61162 -0.048546391 0.0432322 -0.19383175 0.0049603757 -388.61162 0 672200 -388.61162 -388.61162 -0.067735846 -0.085012644 -0.040158716 -0.078036178 -388.61162 0 672295 -388.61162 -388.61162 0.0073772546 0.033156622 0.014037578 -0.025062436 -388.61162 0 Loop time of 0.607552 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 = -388.604541151 -388.611621435 -388.611621435 Force two-norm initial, final = 0.466311 5.26544e-05 Force max component initial, final = 0.375818 3.975e-05 Final line search alpha, max atom move = 1 3.975e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45136 | 0.45136 | 0.45136 | 0.0 | 74.29 Neigh | 0.077171 | 0.077171 | 0.077171 | 0.0 | 12.70 Comm | 0.022166 | 0.022166 | 0.022166 | 0.0 | 3.65 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.12 Other | | 0.05596 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672295 -388.61399 -388.61399 -15.76326 31.743272 -21.662825 -57.370228 -388.61399 0 672300 -388.614 -388.614 -32.494673 -24.238918 -34.225131 -39.019969 -388.614 0 672400 -388.61403 -388.61403 -0.82520457 -1.0680616 -0.8808297 -0.52672243 -388.61403 0 672500 -388.61403 -388.61403 0.96486581 0.92172776 0.86533255 1.1075371 -388.61403 0 672600 -388.61403 -388.61403 0.012463786 0.042414275 -0.040805941 0.035783024 -388.61403 0 672700 -388.61403 -388.61403 0.020518313 0.032757083 0.012048563 0.016749294 -388.61403 0 672800 -388.61403 -388.61403 0.0013224524 0.00061529466 0.0019710739 0.0013809887 -388.61403 0 672900 -388.61403 -388.61403 2.023567e-05 1.6049479e-05 4.9712044e-05 -5.0545128e-06 -388.61403 0 673000 -388.61403 -388.61403 3.1078386e-07 4.317355e-07 3.9408803e-07 1.0652805e-07 -388.61403 0 673100 -388.61403 -388.61403 3.4187753e-09 4.5443549e-09 -2.0826596e-08 2.6538567e-08 -388.61403 0 673200 -388.61403 -388.61403 1.7462973e-08 7.0259586e-09 9.8260509e-09 3.5536911e-08 -388.61403 0 673290 -388.61403 -388.61403 2.1620537e-09 -1.1880581e-09 -1.2081182e-10 7.7950311e-09 -388.61403 0 Loop time of 0.68778 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613991467 -388.614031282 -388.614031282 Force two-norm initial, final = 0.0836195 1.04366e-11 Force max component initial, final = 0.0687709 9.34454e-12 Final line search alpha, max atom move = 1 9.34454e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58089 | 0.58089 | 0.58089 | 0.0 | 84.46 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.81 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.16 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.0716 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 673290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673290 -388.61397 -388.61397 -55.46493 -16.800259 1.9582726 -151.5528 -388.61397 0 673300 -388.61418 -388.61418 -138.48186 -168.03968 -138.57802 -108.82789 -388.61418 0 673400 -388.61469 -388.61469 -1.6802889 -0.70775852 -3.7563145 -0.5767936 -388.61469 0 673500 -388.6147 -388.6147 0.56854457 0.5985846 0.5883649 0.5186842 -388.6147 0 673600 -388.6147 -388.6147 0.0162346 0.034237455 0.17655596 -0.16208962 -388.6147 0 673700 -388.6147 -388.6147 -0.1297612 -0.1450657 -0.12833852 -0.11587938 -388.6147 0 673800 -388.6147 -388.6147 -0.017103736 -0.019672436 -0.015884491 -0.015754282 -388.6147 0 673900 -388.6147 -388.6147 -0.00011692124 -0.00010482375 -0.00031453999 6.8600007e-05 -388.6147 0 674000 -388.6147 -388.6147 -2.3443327e-05 1.55315e-05 -3.3680951e-05 -5.218053e-05 -388.6147 0 674100 -388.6147 -388.6147 4.0377309e-06 1.340416e-06 1.3889373e-05 -3.1165964e-06 -388.6147 0 674200 -388.6147 -388.6147 1.0410271e-08 1.3943739e-08 9.8111397e-10 1.630596e-08 -388.6147 0 674300 -388.6147 -388.6147 1.3834348e-08 1.3933626e-08 1.2367875e-08 1.5201544e-08 -388.6147 0 674341 -388.6147 -388.6147 5.7304854e-09 8.8467975e-09 3.5366674e-09 4.8079913e-09 -388.6147 0 Loop time of 0.748428 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613971421 -388.614698516 -388.614698516 Force two-norm initial, final = 0.183888 1.3198e-11 Force max component initial, final = 0.181646 1.05971e-11 Final line search alpha, max atom move = 1 1.05971e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61303 | 0.61303 | 0.61303 | 0.0 | 81.91 Neigh | 0.034916 | 0.034916 | 0.034916 | 0.0 | 4.67 Comm | 0.024734 | 0.024734 | 0.024734 | 0.0 | 3.30 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.13 Other | | 0.07454 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 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 : 674341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674341 -388.61443 -388.61443 -91.667835 -67.693456 10.945583 -218.25563 -388.61443 0 674400 -388.61565 -388.61565 1.706646 -5.4915696 -1.2939465 11.905454 -388.61565 0 674500 -388.61582 -388.61582 1.6388745 2.5285003 6.7500642 -4.3619409 -388.61582 0 674600 -388.61582 -388.61582 -2.6396461 -3.4637225 -3.091733 -1.363483 -388.61582 0 674700 -388.61583 -388.61583 0.070820039 0.069736962 0.082850361 0.059872796 -388.61583 0 674800 -388.61583 -388.61583 -0.00092338273 -0.00093721031 -0.0010384134 -0.0007945245 -388.61583 0 674880 -388.61583 -388.61583 -0.00019720022 -0.00016672551 -0.00029986609 -0.00012500906 -388.61583 0 Loop time of 0.416238 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614434664 -388.615825728 -388.615825728 Force two-norm initial, final = 0.277899 4.46127e-07 Force max component initial, final = 0.261456 3.58991e-07 Final line search alpha, max atom move = 1 3.58991e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33014 | 0.33014 | 0.33014 | 0.0 | 79.31 Neigh | 0.030778 | 0.030778 | 0.030778 | 0.0 | 7.39 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 3.38 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.12 Other | | 0.04066 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 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 : 674880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674880 -388.61862 -388.61862 -253.72021 -313.31019 -49.283485 -398.56694 -388.61862 0 674900 -388.62208 -388.62208 -224.6645 -303.30207 -181.44221 -189.24922 -388.62208 0 675000 -388.62308 -388.62308 -1.6290243 -0.76160146 -0.15027407 -3.9751975 -388.62308 0 675100 -388.62322 -388.62322 1.2194687 1.0877731 1.0982743 1.4723585 -388.62322 0 675200 -388.62322 -388.62322 0.80169877 0.23690407 2.0472068 0.12098542 -388.62322 0 675300 -388.62322 -388.62322 0.041348563 0.045397431 0.022407144 0.056241113 -388.62322 0 675400 -388.62322 -388.62322 -0.10198995 -0.078465101 -0.21825352 -0.0092512451 -388.62322 0 675500 -388.62322 -388.62322 6.1306351e-05 -0.0034561897 0.00037244457 0.0032676642 -388.62322 0 675600 -388.62322 -388.62322 0.00018883384 0.0016301585 0.0010662383 -0.0021298953 -388.62322 0 675700 -388.62322 -388.62322 1.4614126e-06 1.526175e-06 1.4852959e-06 1.3727668e-06 -388.62322 0 675800 -388.62322 -388.62322 -1.1711137e-08 -1.9189845e-08 -6.7676907e-09 -9.1758762e-09 -388.62322 0 675900 -388.62322 -388.62322 -2.6615405e-08 -4.5906395e-08 -1.0146501e-08 -2.379332e-08 -388.62322 0 675958 -388.62322 -388.62322 5.5985667e-10 5.2232981e-10 1.4134295e-09 -2.5618932e-10 -388.62322 0 Loop time of 0.732984 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618618169 -388.623220767 -388.623220767 Force two-norm initial, final = 0.619116 5.035e-12 Force max component initial, final = 0.47719 1.69038e-12 Final line search alpha, max atom move = 1 1.69038e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61628 | 0.61628 | 0.61628 | 0.0 | 84.08 Neigh | 0.01877 | 0.01877 | 0.01877 | 0.0 | 2.56 Comm | 0.023115 | 0.023115 | 0.023115 | 0.0 | 3.15 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.13 Other | | 0.07368 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 675958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675958 -388.64077 -388.64077 -317.00533 -380.16169 -70.220307 -500.63398 -388.64077 0 676000 -388.64914 -388.64914 -113.77858 -219.64409 -120.54451 -1.1471274 -388.64914 0 676100 -388.65074 -388.65074 -28.117843 -20.503973 -17.733457 -46.1161 -388.65074 0 676200 -388.6508 -388.6508 -1.4236848 -1.2956154 -3.063752 0.088312798 -388.6508 0 676300 -388.6508 -388.6508 3.4042645 3.6254573 3.7669509 2.8203854 -388.6508 0 676400 -388.6508 -388.6508 0.1512408 0.14627766 0.13358027 0.17386446 -388.6508 0 676500 -388.6508 -388.6508 0.036410926 0.034394742 0.039570886 0.03526715 -388.6508 0 676600 -388.6508 -388.6508 0.010739797 0.017902906 0.002992787 0.011323697 -388.6508 0 676622 -388.6508 -388.6508 0.0086430295 0.029717343 0.010316029 -0.014104284 -388.6508 0 Loop time of 0.484953 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640773039 -388.650800535 -388.650800535 Force two-norm initial, final = 0.771089 4.27881e-05 Force max component initial, final = 0.598863 3.54995e-05 Final line search alpha, max atom move = 1 3.54995e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37665 | 0.37665 | 0.37665 | 0.0 | 77.67 Neigh | 0.045281 | 0.045281 | 0.045281 | 0.0 | 9.34 Comm | 0.016828 | 0.016828 | 0.016828 | 0.0 | 3.47 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.13 Other | | 0.04546 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 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 : 676622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676622 -388.69217 -388.69217 -253.83702 -234.5427 -92.236026 -434.73233 -388.69217 0 676700 -388.70026 -388.70026 -24.685852 -61.681955 -16.656856 4.2812562 -388.70026 0 676800 -388.70072 -388.70072 -2.3454634 0.54983478 0.12510135 -7.7113264 -388.70072 0 676900 -388.70075 -388.70075 0.42080317 0.27658468 0.4374504 0.54837442 -388.70075 0 677000 -388.70075 -388.70075 0.19869293 0.19980969 0.21800409 0.17826503 -388.70075 0 677100 -388.70075 -388.70075 -0.0050568438 -0.0034134245 -0.0024493729 -0.009307734 -388.70075 0 677200 -388.70075 -388.70075 0.00028110785 0.00025618775 0.00041430659 0.00017282922 -388.70075 0 677300 -388.70075 -388.70075 4.4247841e-06 4.3672134e-06 4.2509836e-06 4.6561553e-06 -388.70075 0 677400 -388.70075 -388.70075 -1.6620104e-07 -1.6044398e-07 -1.8869497e-07 -1.4946418e-07 -388.70075 0 677500 -388.70075 -388.70075 3.6366876e-08 4.3126136e-08 4.1559055e-08 2.4415436e-08 -388.70075 0 677600 -388.70075 -388.70075 -1.171959e-08 -1.0245781e-08 -1.9932792e-08 -4.9801971e-09 -388.70075 0 677673 -388.70075 -388.70075 6.6054906e-09 -4.3174654e-09 1.3565915e-08 1.0568022e-08 -388.70075 0 Loop time of 0.708686 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692170957 -388.700745899 -388.700745899 Force two-norm initial, final = 0.623744 2.21552e-11 Force max component initial, final = 0.519276 1.61813e-11 Final line search alpha, max atom move = 1 1.61813e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56698 | 0.56698 | 0.56698 | 0.0 | 80.00 Neigh | 0.051132 | 0.051132 | 0.051132 | 0.0 | 7.22 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 3.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.12 Other | | 0.06592 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 153 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 : 677673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677673 -388.76266 -388.76266 -256.83217 -237.84639 -120.71661 -411.93351 -388.76266 0 677700 -388.76886 -388.76886 -240.96086 -311.52495 -149.87066 -261.48697 -388.76886 0 677800 -388.77048 -388.77048 -2.101026 -2.3056459 -0.38027275 -3.6171593 -388.77048 0 677900 -388.77053 -388.77053 1.3449323 1.8202153 0.83334136 1.3812403 -388.77053 0 678000 -388.77053 -388.77053 -0.093563746 0.28088281 -0.49832654 -0.063247503 -388.77053 0 678100 -388.77053 -388.77053 -0.013130936 -0.011615291 -0.014247858 -0.013529661 -388.77053 0 678157 -388.77053 -388.77053 -1.987111e-05 0.00064864184 -0.0036378521 0.0029295969 -388.77053 0 Loop time of 0.384413 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 = -388.762662467 -388.770529714 -388.770529714 Force two-norm initial, final = 0.617657 5.69807e-06 Force max component initial, final = 0.491488 4.3363e-06 Final line search alpha, max atom move = 1 4.3363e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29251 | 0.29251 | 0.29251 | 0.0 | 76.09 Neigh | 0.041943 | 0.041943 | 0.041943 | 0.0 | 10.91 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.50 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.12 Other | | 0.03595 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678157 -388.84792 -388.84792 -290.27853 -241.18048 -126.57262 -503.0825 -388.84792 0 678200 -388.8549 -388.8549 -4.4420495 -69.125723 40.773472 15.026102 -388.8549 0 678300 -388.85532 -388.85532 -3.1189953 -20.236254 3.7191484 7.1601193 -388.85532 0 678400 -388.85535 -388.85535 -1.6727626 -1.0914209 -1.6546425 -2.2722244 -388.85535 0 678500 -388.85535 -388.85535 0.73036377 0.28959037 1.5870954 0.31440552 -388.85535 0 678600 -388.85535 -388.85535 0.021002517 0.11271685 -0.049607362 -0.00010193967 -388.85535 0 678700 -388.85535 -388.85535 0.144368 0.14735197 0.19123383 0.094518198 -388.85535 0 678800 -388.85535 -388.85535 0.15803613 0.15590485 0.037253804 0.28094975 -388.85535 0 678900 -388.85535 -388.85535 -0.049242495 -0.044679536 -0.046092377 -0.056955572 -388.85535 0 679000 -388.85535 -388.85535 0.037668351 0.019755515 0.022856696 0.070392841 -388.85535 0 679100 -388.85535 -388.85535 -1.8291132e-05 2.3537395e-05 2.1504007e-05 -9.99148e-05 -388.85535 0 679200 -388.85535 -388.85535 5.2587025e-06 2.8716698e-05 2.562247e-05 -3.8563061e-05 -388.85535 0 679300 -388.85535 -388.85535 1.1943373e-07 1.3361893e-07 9.6223522e-08 1.2845873e-07 -388.85535 0 679400 -388.85535 -388.85535 -3.9960194e-09 3.243293e-09 -9.3803369e-09 -5.8510145e-09 -388.85535 0 679475 -388.85535 -388.85535 -5.7506446e-09 -2.2997794e-09 -1.0182869e-08 -4.7692858e-09 -388.85535 0 Loop time of 0.968742 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847921482 -388.855349629 -388.855349629 Force two-norm initial, final = 0.71931 1.48347e-11 Force max component initial, final = 0.599736 1.21302e-11 Final line search alpha, max atom move = 1 1.21302e-11 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79311 | 0.79311 | 0.79311 | 0.0 | 81.87 Neigh | 0.044894 | 0.044894 | 0.044894 | 0.0 | 4.63 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 3.29 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.14 Other | | 0.09731 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679475 -388.94497 -388.94497 -395.02891 -381.9944 -173.35954 -629.7328 -388.94497 0 679500 -388.95391 -388.95391 -9.1497943 -70.924292 -26.305912 69.780821 -388.95391 0 679600 -388.95661 -388.95661 8.6538063 2.7097713 4.2576823 18.993965 -388.95661 0 679700 -388.95667 -388.95667 -0.10478954 -0.1003256 -0.17881733 -0.0352257 -388.95667 0 679800 -388.95667 -388.95667 0.029670195 -0.055499108 -0.0018875835 0.14639728 -388.95667 0 679900 -388.95667 -388.95667 -0.03432196 -0.064195013 0.0016776034 -0.040448469 -388.95667 0 680000 -388.95667 -388.95667 -0.0019631938 -0.011554784 0.0081138966 -0.0024486941 -388.95667 0 680071 -388.95667 -388.95667 0.0022972817 0.013232568 -0.0073704778 0.0010297547 -388.95667 0 Loop time of 0.474884 on 1 procs for 596 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 = -388.944967279 -388.956674767 -388.956674767 Force two-norm initial, final = 0.941916 1.89028e-05 Force max component initial, final = 0.750189 1.57488e-05 Final line search alpha, max atom move = 1 1.57488e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3708 | 0.3708 | 0.3708 | 0.0 | 78.08 Neigh | 0.041331 | 0.041331 | 0.041331 | 0.0 | 8.70 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 3.45 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.12 Other | | 0.04568 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 680071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680071 -389.06658 -389.06658 -464.55721 -287.65245 -202.14931 -903.86985 -389.06658 0 680100 -389.0775 -389.0775 -1.4392807 6.3598601 -5.2662922 -5.4114098 -389.0775 0 680200 -389.07922 -389.07922 -14.758666 7.2787393 -34.483139 -17.071599 -389.07922 0 680300 -389.07929 -389.07929 -0.033589211 -0.12319039 0.83775539 -0.81533264 -389.07929 0 680400 -389.07929 -389.07929 -0.53161963 -0.36482566 -0.83807334 -0.3919599 -389.07929 0 680500 -389.07929 -389.07929 -0.11518871 -0.32750677 0.28794668 -0.30600604 -389.07929 0 680600 -389.07929 -389.07929 -0.061092524 -0.048503048 -0.10862594 -0.026148584 -389.07929 0 680700 -389.07929 -389.07929 -0.013659644 -0.050945651 0.017864937 -0.0078982167 -389.07929 0 680800 -389.07929 -389.07929 0.004291364 0.0051054051 0.0044169374 0.0033517495 -389.07929 0 680900 -389.07929 -389.07929 -1.3188228e-06 2.4173962e-05 -1.6746341e-05 -1.138409e-05 -389.07929 0 681000 -389.07929 -389.07929 8.6009682e-08 8.4702067e-08 1.0138357e-07 7.1943404e-08 -389.07929 0 681038 -389.07929 -389.07929 1.9844664e-08 2.0492114e-08 2.3892872e-08 1.5149005e-08 -389.07929 0 Loop time of 0.690537 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066583909 -389.079294194 -389.079294194 Force two-norm initial, final = 1.19664 6.4322e-11 Force max component initial, final = 1.07562 2.84079e-11 Final line search alpha, max atom move = 1 2.84079e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56026 | 0.56026 | 0.56026 | 0.0 | 81.13 Neigh | 0.040282 | 0.040282 | 0.040282 | 0.0 | 5.83 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 3.28 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.12 Other | | 0.06628 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681038 -389.19677 -389.19677 -335.06866 -126.26489 -113.31852 -765.62256 -389.19677 0 681100 -389.2054 -389.2054 -9.8946106 -34.180032 15.781137 -11.284937 -389.2054 0 681200 -389.20556 -389.20556 0.44896408 0.62842153 0.45423161 0.2642391 -389.20556 0 681300 -389.20556 -389.20556 0.095360516 -0.44400064 0.41173698 0.31834521 -389.20556 0 681400 -389.20556 -389.20556 0.089427235 0.068277736 0.096664253 0.10333971 -389.20556 0 681500 -389.20556 -389.20556 0.0080729997 0.0093661589 0.009524697 0.0053281432 -389.20556 0 681600 -389.20556 -389.20556 -0.00014205535 -0.00015102302 -0.00012999949 -0.00014514353 -389.20556 0 681700 -389.20556 -389.20556 2.9515995e-06 2.6355285e-06 3.1872044e-06 3.0320655e-06 -389.20556 0 681800 -389.20556 -389.20556 -9.7435758e-08 -7.574741e-08 -3.4034303e-07 1.2378316e-07 -389.20556 0 681900 -389.20556 -389.20556 -1.3554165e-10 2.6016486e-09 -1.0948286e-09 -1.9134449e-09 -389.20556 0 681989 -389.20556 -389.20556 5.8560048e-10 6.8896865e-10 7.0106217e-10 3.6677062e-10 -389.20556 0 Loop time of 0.665591 on 1 procs for 951 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 = -389.196773752 -389.205560375 -389.205560375 Force two-norm initial, final = 0.979711 2.45792e-12 Force max component initial, final = 0.910279 8.33085e-13 Final line search alpha, max atom move = 1 8.33085e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55065 | 0.55065 | 0.55065 | 0.0 | 82.73 Neigh | 0.028147 | 0.028147 | 0.028147 | 0.0 | 4.23 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 3.19 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.06459 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 681989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681989 -389.31566 -389.31566 -245.61193 -55.414297 -63.054365 -618.36713 -389.31566 0 682000 -389.32101 -389.32101 53.334771 126.71558 133.4705 -100.18177 -389.32101 0 682100 -389.32202 -389.32202 6.2884661 -2.6946264 8.9718228 12.588202 -389.32202 0 682200 -389.32205 -389.32205 1.8165522 4.571343 2.2456657 -1.3673521 -389.32205 0 682300 -389.32206 -389.32206 3.0733933 -0.90281728 6.0626085 4.0603886 -389.32206 0 682400 -389.32208 -389.32208 1.8817325 2.8006928 1.3585431 1.4859617 -389.32208 0 682500 -389.32208 -389.32208 0.0019617499 -0.00062376235 0.0036443821 0.00286463 -389.32208 0 682564 -389.32208 -389.32208 -0.00014167294 -0.0010814835 0.0016449584 -0.0009884937 -389.32208 0 Loop time of 0.426933 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315656276 -389.322075947 -389.322075947 Force two-norm initial, final = 0.78993 6.3327e-06 Force max component initial, final = 0.734791 1.95392e-06 Final line search alpha, max atom move = 1 1.95392e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3273 | 0.3273 | 0.3273 | 0.0 | 76.66 Neigh | 0.04632 | 0.04632 | 0.04632 | 0.0 | 10.85 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 3.45 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.03798 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682564 -389.4172 -389.4172 -238.93179 -104.62242 -107.54151 -504.63144 -389.4172 0 682600 -389.42181 -389.42181 2.268243 31.929358 -19.742738 -5.3818905 -389.42181 0 682700 -389.42205 -389.42205 0.61726869 -0.10158631 1.858533 0.094859345 -389.42205 0 682800 -389.42205 -389.42205 -0.45194031 -0.34497416 -0.24212501 -0.76872177 -389.42205 0 682900 -389.42205 -389.42205 -0.3305185 -0.35531691 -0.55063006 -0.085608542 -389.42205 0 683000 -389.42205 -389.42205 0.25180248 0.23912678 0.20747671 0.30880394 -389.42205 0 683100 -389.42205 -389.42205 -0.016098756 -0.05195979 0.051198818 -0.047535295 -389.42205 0 683200 -389.42205 -389.42205 -0.013303542 0.06258286 -0.016173852 -0.086319635 -389.42205 0 683300 -389.42205 -389.42205 0.0021615759 0.0027966054 0.0019150161 0.0017731062 -389.42205 0 683400 -389.42205 -389.42205 6.1064709e-05 9.8138983e-06 0.00031674027 -0.00014336004 -389.42205 0 683500 -389.42205 -389.42205 1.6243403e-07 2.3044152e-07 -2.3988072e-06 2.6556678e-06 -389.42205 0 683587 -389.42205 -389.42205 -1.5742112e-09 -4.4444509e-09 -1.5438582e-09 1.2656755e-09 -389.42205 0 Loop time of 0.754096 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417198077 -389.422049412 -389.422049412 Force two-norm initial, final = 0.669256 7.54169e-12 Force max component initial, final = 0.599404 5.27631e-12 Final line search alpha, max atom move = 1 5.27631e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61901 | 0.61901 | 0.61901 | 0.0 | 82.09 Neigh | 0.034791 | 0.034791 | 0.034791 | 0.0 | 4.61 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 3.26 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.07453 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683587 -389.49715 -389.49715 -107.2994 24.661742 -53.276084 -293.28385 -389.49715 0 683600 -389.49907 -389.49907 -1.1938358 79.263557 46.671728 -129.51679 -389.49907 0 683700 -389.49931 -389.49931 2.3670848 9.549767 6.3675346 -8.8160473 -389.49931 0 683800 -389.49931 -389.49931 0.0050633561 0.10449208 -0.079137784 -0.010164227 -389.49931 0 683900 -389.49931 -389.49931 0.019959606 0.0035493959 0.028580243 0.027749179 -389.49931 0 684000 -389.49931 -389.49931 0.00480682 -0.0029905257 0.02868716 -0.011276175 -389.49931 0 684100 -389.49931 -389.49931 -2.5357675e-05 -1.1140819e-05 -6.3525562e-05 -1.4066427e-06 -389.49931 0 684200 -389.49931 -389.49931 4.2118664e-07 5.5790135e-07 4.0282438e-07 3.028342e-07 -389.49931 0 684300 -389.49931 -389.49931 -7.2305604e-09 -3.8024617e-09 -1.255282e-08 -5.3363998e-09 -389.49931 0 684379 -389.49931 -389.49931 2.2067589e-09 1.7316208e-09 2.4633539e-09 2.425302e-09 -389.49931 0 Loop time of 0.555909 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497154629 -389.499313753 -389.499313753 Force two-norm initial, final = 0.391886 6.8275e-12 Force max component initial, final = 0.348229 2.92445e-12 Final line search alpha, max atom move = 1 2.92445e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46102 | 0.46102 | 0.46102 | 0.0 | 82.93 Neigh | 0.022515 | 0.022515 | 0.022515 | 0.0 | 4.05 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 3.22 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.13 Other | | 0.05361 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 684379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684379 -389.54496 -389.54496 -50.18564 78.616486 9.5330407 -238.70645 -389.54496 0 684400 -389.54569 -389.54569 14.63638 10.860403 18.079341 14.969396 -389.54569 0 684500 -389.54577 -389.54577 -1.2724353 -0.4761487 -2.8387132 -0.5024441 -389.54577 0 684600 -389.54577 -389.54577 1.1690415 0.91992191 1.3817343 1.2054683 -389.54577 0 684700 -389.54577 -389.54577 0.28522539 0.43939245 0.16197843 0.25430529 -389.54577 0 684800 -389.54577 -389.54577 -0.00021435889 -0.00020345142 -0.00020605231 -0.00023357294 -389.54577 0 684880 -389.54577 -389.54577 -0.0008631729 -0.00065534295 -0.00098953021 -0.00094464555 -389.54577 0 Loop time of 0.344741 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544964386 -389.545766989 -389.545766989 Force two-norm initial, final = 0.311175 1.81159e-06 Force max component initial, final = 0.283373 1.17458e-06 Final line search alpha, max atom move = 1 1.17458e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29114 | 0.29114 | 0.29114 | 0.0 | 84.45 Neigh | 0.0083075 | 0.0083075 | 0.0083075 | 0.0 | 2.41 Comm | 0.010756 | 0.010756 | 0.010756 | 0.0 | 3.12 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.034 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 684880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684880 -389.55795 -389.55795 35.810255 70.581735 63.54651 -26.69748 -389.55795 0 684900 -389.55796 -389.55796 -0.71400192 2.8366281 -3.0013674 -1.9772665 -389.55796 0 685000 -389.55796 -389.55796 -0.054490188 -0.0080893421 -0.107787 -0.047594223 -389.55796 0 685100 -389.55796 -389.55796 -0.086671348 -0.15826511 -0.01179375 -0.089955185 -389.55796 0 685200 -389.55796 -389.55796 -0.0063193132 -0.011667134 -0.00067582392 -0.0066149813 -389.55796 0 685300 -389.55796 -389.55796 -1.0606115e-05 2.4307182e-05 -3.7133749e-05 -1.8991777e-05 -389.55796 0 685400 -389.55796 -389.55796 1.5810978e-06 -1.7775026e-06 4.0009132e-06 2.5198828e-06 -389.55796 0 685500 -389.55796 -389.55796 3.1406147e-08 4.0289017e-07 -3.7223484e-08 -2.7144824e-07 -389.55796 0 685531 -389.55796 -389.55796 -7.351631e-09 -3.9367238e-09 -1.1844972e-08 -6.2731973e-09 -389.55796 0 Loop time of 0.425292 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557945811 -389.557959599 -389.557959599 Force two-norm initial, final = 0.117592 2.97265e-11 Force max component initial, final = 0.0837823 1.40601e-11 Final line search alpha, max atom move = 1 1.40601e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36679 | 0.36679 | 0.36679 | 0.0 | 86.25 Neigh | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.44 Comm | 0.01304 | 0.01304 | 0.01304 | 0.0 | 3.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.14 Other | | 0.04287 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 685531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685531 -389.54028 -389.54028 99.917178 35.584676 87.375083 176.79177 -389.54028 0 685600 -389.54081 -389.54081 7.5820927 9.5394654 10.494077 2.7127353 -389.54081 0 685700 -389.54082 -389.54082 -0.32790413 -0.15504023 -0.39442994 -0.43424222 -389.54082 0 685800 -389.54082 -389.54082 0.0069783511 -0.0046543511 0.017711611 0.007877793 -389.54082 0 685900 -389.54082 -389.54082 0.0047554923 0.0064023799 0.018613699 -0.010749602 -389.54082 0 686000 -389.54082 -389.54082 -1.2425505e-05 0.00012995663 -6.9715926e-05 -9.7517218e-05 -389.54082 0 686014 -389.54082 -389.54082 2.143445e-05 1.6663836e-05 0.00029246449 -0.00024482498 -389.54082 0 Loop time of 0.350575 on 1 procs for 483 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 = -389.540281219 -389.54081683 -389.54081683 Force two-norm initial, final = 0.251147 4.71101e-07 Force max component initial, final = 0.209865 3.47207e-07 Final line search alpha, max atom move = 1 3.47207e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2883 | 0.2883 | 0.2883 | 0.0 | 82.24 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 4.23 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 3.25 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.13 Other | | 0.0355 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 686014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686014 -389.50046 -389.50046 83.19074 -4.502145 69.906848 184.16752 -389.50046 0 686100 -389.50133 -389.50133 -2.3161892 -3.2299023 -0.96728258 -2.7513827 -389.50133 0 686200 -389.50134 -389.50134 -0.40011986 -0.26547588 -0.73138723 -0.20349647 -389.50134 0 686300 -389.50134 -389.50134 -0.12423594 0.19913054 -0.39926087 -0.17257749 -389.50134 0 686400 -389.50134 -389.50134 0.11534258 0.21569415 -0.30111988 0.43145346 -389.50134 0 686500 -389.50134 -389.50134 -0.00035263534 0.00025260127 -0.0011250006 -0.00018550664 -389.50134 0 686600 -389.50134 -389.50134 0.00044785902 0.00030458532 0.00060764803 0.0004313437 -389.50134 0 686700 -389.50134 -389.50134 -5.4129919e-06 -6.0604624e-06 2.2083517e-06 -1.2386865e-05 -389.50134 0 686800 -389.50134 -389.50134 -6.4533998e-08 -2.4448562e-10 -1.8907717e-07 -4.2803392e-09 -389.50134 0 686841 -389.50134 -389.50134 -1.9755935e-09 -5.2818764e-09 -5.3526198e-09 4.7077157e-09 -389.50134 0 Loop time of 0.585283 on 1 procs for 827 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 = -389.500462513 -389.501337028 -389.501337028 Force two-norm initial, final = 0.259238 1.09112e-11 Force max component initial, final = 0.218649 6.35536e-12 Final line search alpha, max atom move = 1 6.35536e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4929 | 0.4929 | 0.4929 | 0.0 | 84.22 Neigh | 0.013355 | 0.013355 | 0.013355 | 0.0 | 2.28 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 3.20 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.13 Other | | 0.05938 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 686841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686841 -389.44676 -389.44676 84.17759 -56.262464 64.638279 244.15696 -389.44676 0 686900 -389.44792 -389.44792 -38.06096 -57.514185 -18.921587 -37.747109 -389.44792 0 687000 -389.44794 -389.44794 0.097310722 -2.8585971 2.3007927 0.84973656 -389.44794 0 687100 -389.44794 -389.44794 -0.25298509 -0.43010554 -0.083169508 -0.24568023 -389.44794 0 687200 -389.44794 -389.44794 0.50911166 0.4744567 0.53402335 0.51885492 -389.44794 0 687300 -389.44794 -389.44794 -0.0026464135 -0.0055533327 0.0038528856 -0.0062387935 -389.44794 0 687400 -389.44794 -389.44794 0.0011707501 -0.0028819386 0.00099416376 0.0054000252 -389.44794 0 687500 -389.44794 -389.44794 -3.9655518e-07 3.605427e-07 -2.5209938e-09 -1.5476872e-06 -389.44794 0 687600 -389.44794 -389.44794 -5.1303341e-09 5.5350037e-09 -3.75827e-08 1.6656694e-08 -389.44794 0 687700 -389.44794 -389.44794 -4.8951433e-09 -1.7246262e-08 -4.0723512e-09 6.6331836e-09 -389.44794 0 687742 -389.44794 -389.44794 8.4597799e-09 6.1027041e-09 9.1201586e-09 1.0156477e-08 -389.44794 0 Loop time of 0.62623 on 1 procs for 901 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446761967 -389.447943229 -389.447943229 Force two-norm initial, final = 0.332664 1.87458e-11 Force max component initial, final = 0.289905 1.20581e-11 Final line search alpha, max atom move = 1 1.20581e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52658 | 0.52658 | 0.52658 | 0.0 | 84.09 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.68 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 3.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.13 Other | | 0.06212 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 687742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687742 -389.38773 -389.38773 81.104295 -90.208797 52.058998 281.46269 -389.38773 0 687800 -389.38898 -389.38898 0.25336774 12.176213 -0.057833114 -11.358277 -389.38898 0 687900 -389.389 -389.389 0.013291205 -0.076437141 -0.0042146871 0.12052544 -389.389 0 688000 -389.389 -389.389 0.58604418 0.75426213 0.74874885 0.25512157 -389.389 0 688100 -389.389 -389.389 -0.085597017 -0.096935564 -0.0916935 -0.068161988 -389.389 0 688200 -389.389 -389.389 -0.0018970726 -0.0052205035 0.0059918083 -0.0064625227 -389.389 0 688232 -389.389 -389.389 -0.00011571008 -7.0188141e-05 -0.00022839456 -4.8547553e-05 -389.389 0 Loop time of 0.346151 on 1 procs for 490 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 = -389.387726969 -389.389002965 -389.389002965 Force two-norm initial, final = 0.379045 1.03629e-06 Force max component initial, final = 0.334244 2.71264e-07 Final line search alpha, max atom move = 1 2.71264e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28307 | 0.28307 | 0.28307 | 0.0 | 81.78 Neigh | 0.018605 | 0.018605 | 0.018605 | 0.0 | 5.37 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 3.24 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.13 Other | | 0.03273 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 688232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688232 -389.33033 -389.33033 56.52173 -126.61724 39.102792 257.07964 -389.33033 0 688300 -389.33127 -389.33127 1.5510971 8.0274412 -5.6669072 2.2927574 -389.33127 0 688400 -389.3313 -389.3313 0.69683638 0.58557896 1.5115769 -0.0066466726 -389.3313 0 688500 -389.3313 -389.3313 -0.35310275 -0.67010902 0.016815766 -0.40601498 -389.3313 0 688600 -389.3313 -389.3313 -0.037065995 -0.22083689 0.38544678 -0.27580788 -389.3313 0 688700 -389.3313 -389.3313 -0.0017789074 -0.0012851144 0.0010748243 -0.005126432 -389.3313 0 688800 -389.3313 -389.3313 -0.0001263437 -0.00012675022 -0.00023466801 -1.7612858e-05 -389.3313 0 688900 -389.3313 -389.3313 -8.9765796e-06 -9.6741368e-06 -5.9836558e-05 4.2580956e-05 -389.3313 0 689000 -389.3313 -389.3313 -4.2095958e-08 1.0914703e-08 3.0080678e-08 -1.6728326e-07 -389.3313 0 689005 -389.3313 -389.3313 3.9232931e-07 4.3186715e-07 4.2030779e-07 3.2481298e-07 -389.3313 0 Loop time of 0.530897 on 1 procs for 773 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 = -389.330326203 -389.331301615 -389.331301615 Force two-norm initial, final = 0.36101 1.13916e-09 Force max component initial, final = 0.305328 5.13054e-10 Final line search alpha, max atom move = 1 5.13054e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45597 | 0.45597 | 0.45597 | 0.0 | 85.89 Neigh | 0.0041614 | 0.0041614 | 0.0041614 | 0.0 | 0.78 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 3.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.0538 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 689005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689005 -389.27956 -389.27956 65.81706 -79.775477 38.202465 239.02419 -389.27956 0 689100 -389.28031 -389.28031 -1.0764297 -0.92405705 -0.96456371 -1.3406683 -389.28031 0 689200 -389.28031 -389.28031 0.65474811 1.4782412 -0.23512097 0.72112407 -389.28031 0 689300 -389.28031 -389.28031 0.4712279 -0.081064865 1.0266051 0.46814348 -389.28031 0 689400 -389.28031 -389.28031 0.011928304 -0.019909543 0.0038556303 0.051838825 -389.28031 0 689500 -389.28031 -389.28031 0.035776197 0.030962928 0.047376438 0.028989225 -389.28031 0 689600 -389.28031 -389.28031 0.004703941 0.017184012 -0.0063526131 0.0032804245 -389.28031 0 689605 -389.28031 -389.28031 -0.00024398338 0.0016008639 -0.002172442 -0.00016037205 -389.28031 0 Loop time of 0.440864 on 1 procs for 600 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 = -389.279556779 -389.280314469 -389.280314469 Force two-norm initial, final = 0.317752 4.71151e-06 Force max component initial, final = 0.283913 2.5808e-06 Final line search alpha, max atom move = 1 2.5808e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36307 | 0.36307 | 0.36307 | 0.0 | 82.35 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 4.51 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 3.18 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04321 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 689605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689605 -389.23944 -389.23944 122.58735 65.40754 44.423584 257.93094 -389.23944 0 689700 -389.24021 -389.24021 0.67061208 1.0458455 -0.54260475 1.5085955 -389.24021 0 689800 -389.24021 -389.24021 0.14843594 0.31194771 0.095911068 0.037449039 -389.24021 0 689900 -389.24021 -389.24021 -0.02756841 -0.02248323 -0.019774466 -0.040447535 -389.24021 0 690000 -389.24021 -389.24021 0.0062119794 0.0051193326 0.0074051368 0.0061114689 -389.24021 0 690100 -389.24021 -389.24021 7.8228957e-07 -7.1344517e-08 -1.8314183e-06 4.2496315e-06 -389.24021 0 690200 -389.24021 -389.24021 5.8999234e-09 -4.1142076e-09 1.4216369e-08 7.5976084e-09 -389.24021 0 690300 -389.24021 -389.24021 3.3257977e-08 -1.6917252e-09 5.1089548e-08 5.037611e-08 -389.24021 0 690377 -389.24021 -389.24021 -3.1258222e-09 -2.4144026e-09 -3.5246641e-09 -3.4383999e-09 -389.24021 0 Loop time of 0.536094 on 1 procs for 772 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 = -389.239442599 -389.240212473 -389.240212473 Force two-norm initial, final = 0.333917 8.45213e-12 Force max component initial, final = 0.306404 4.18823e-12 Final line search alpha, max atom move = 1 4.18823e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44679 | 0.44679 | 0.44679 | 0.0 | 83.34 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 3.63 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 3.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.13 Other | | 0.05203 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 690377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690377 -389.21061 -389.21061 58.851596 -17.371871 7.7877945 186.13887 -389.21061 0 690400 -389.21093 -389.21093 -1.310479 -1.2979208 -4.1071204 1.4736043 -389.21093 0 690500 -389.21097 -389.21097 -4.9927988 -5.8092208 -4.3046223 -4.8645535 -389.21097 0 690600 -389.21097 -389.21097 -0.15766087 -0.12063245 -0.18478169 -0.16756847 -389.21097 0 690700 -389.21097 -389.21097 -0.11396623 -0.083193512 -0.13718053 -0.12152464 -389.21097 0 690800 -389.21097 -389.21097 -0.040628159 -0.083964812 0.10624482 -0.14416449 -389.21097 0 690900 -389.21097 -389.21097 0.040565418 -0.0154803 0.083675488 0.053501065 -389.21097 0 690932 -389.21097 -389.21097 -0.0043340381 -0.016679754 -0.014024342 0.017701982 -389.21097 0 Loop time of 0.398125 on 1 procs for 555 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 = -389.210612931 -389.210969529 -389.210969529 Force two-norm initial, final = 0.230896 4.91894e-05 Force max component initial, final = 0.22116 2.10306e-05 Final line search alpha, max atom move = 1 2.10306e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3306 | 0.3306 | 0.3306 | 0.0 | 83.04 Neigh | 0.014952 | 0.014952 | 0.014952 | 0.0 | 3.76 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 3.18 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03928 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 690932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690932 -389.19144 -389.19144 115.07935 146.4266 14.413797 184.39766 -389.19144 0 691000 -389.19174 -389.19174 -0.57597721 0.18635115 -3.3727745 1.4584917 -389.19174 0 691100 -389.19175 -389.19175 -0.40174789 -0.99019079 -0.22354306 0.0084901855 -389.19175 0 691200 -389.19175 -389.19175 -0.17113493 -0.42668053 -0.17650709 0.089782843 -389.19175 0 691300 -389.19175 -389.19175 0.044855467 0.044287783 0.060671734 0.029606884 -389.19175 0 691371 -389.19175 -389.19175 -0.020198451 -0.024619632 -0.0086658406 -0.02730988 -389.19175 0 Loop time of 0.309561 on 1 procs for 439 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 = -389.191444784 -389.191752846 -389.191752846 Force two-norm initial, final = 0.285057 4.56469e-05 Force max component initial, final = 0.219111 3.2452e-05 Final line search alpha, max atom move = 1 3.2452e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25606 | 0.25606 | 0.25606 | 0.0 | 82.72 Neigh | 0.012875 | 0.012875 | 0.012875 | 0.0 | 4.16 Comm | 0.0098794 | 0.0098794 | 0.0098794 | 0.0 | 3.19 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.13 Other | | 0.03027 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 691371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691371 -389.1819 -389.1819 51.1299 26.649482 0.13168545 126.60853 -389.1819 0 691400 -389.18197 -389.18197 -26.583827 -7.6806624 -15.94166 -56.129159 -389.18197 0 691500 -389.18199 -389.18199 -0.028594241 -0.37702833 0.13042189 0.16082372 -389.18199 0 691600 -389.18199 -389.18199 0.11763916 0.16881507 0.13750546 0.046596967 -389.18199 0 691672 -389.18199 -389.18199 0.0048758211 0.005666323 0.0043189842 0.004642156 -389.18199 0 Loop time of 0.230682 on 1 procs for 301 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 = -389.18189759 -389.181989113 -389.181989113 Force two-norm initial, final = 0.15501 1.01181e-05 Force max component initial, final = 0.150467 6.73451e-06 Final line search alpha, max atom move = 1 6.73451e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18449 | 0.18449 | 0.18449 | 0.0 | 79.98 Neigh | 0.015353 | 0.015353 | 0.015353 | 0.0 | 6.66 Comm | 0.0076964 | 0.0076964 | 0.0076964 | 0.0 | 3.34 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.12 Other | | 0.0228 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691672 -389.17941 -389.17941 -32.612809 -136.32828 -24.622404 63.112256 -389.17941 0 691700 -389.17947 -389.17947 -0.20881334 -0.58295392 -0.10620361 0.0627175 -389.17947 0 691800 -389.17947 -389.17947 0.0021265275 -0.074090905 0.067638805 0.012831683 -389.17947 0 691900 -389.17947 -389.17947 -0.00030244062 -0.00018484119 0.00063374577 -0.0013562264 -389.17947 0 692000 -389.17947 -389.17947 1.0661752e-05 -0.00014647792 4.993135e-05 0.00012853183 -389.17947 0 692100 -389.17947 -389.17947 2.9032404e-08 2.6678126e-07 -3.3998742e-07 1.6030337e-07 -389.17947 0 692200 -389.17947 -389.17947 -3.8754587e-09 6.312655e-09 -4.7462046e-09 -1.3192827e-08 -389.17947 0 692269 -389.17947 -389.17947 5.8732848e-09 3.4702762e-09 5.7230869e-09 8.4264912e-09 -389.17947 0 Loop time of 0.402522 on 1 procs for 597 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 = -389.179412978 -389.17947412 -389.17947412 Force two-norm initial, final = 0.182482 1.30727e-11 Force max component initial, final = 0.16203 1.00135e-11 Final line search alpha, max atom move = 1 1.00135e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34432 | 0.34432 | 0.34432 | 0.0 | 85.54 Neigh | 0.0041811 | 0.0041811 | 0.0041811 | 0.0 | 1.04 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 3.12 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.13 Other | | 0.04085 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692269 -389.1879 -389.1879 2.4563346 -43.522909 -12.453931 63.345844 -389.1879 0 692300 -389.18799 -389.18799 -1.2348293 0.81556939 -3.5941555 -0.92590189 -389.18799 0 692400 -389.18799 -389.18799 -0.42138933 -0.28749047 -0.86311331 -0.11356422 -389.18799 0 692500 -389.18799 -389.18799 -0.21916536 -0.33601844 -0.31909846 -0.0023791875 -389.18799 0 692600 -389.18799 -389.18799 -0.33124367 -0.40586685 0.020735364 -0.60859954 -389.18799 0 692700 -389.18799 -389.18799 -0.004688241 0.01619341 -0.025624906 -0.0046332266 -389.18799 0 692800 -389.18799 -389.18799 -0.00011431326 -0.00080095621 -0.00014538087 0.0006033973 -389.18799 0 692900 -389.18799 -389.18799 -7.143424e-07 -4.4658179e-06 1.1715295e-06 1.1512612e-06 -389.18799 0 693000 -389.18799 -389.18799 -2.4114307e-08 -8.8211627e-07 8.3600717e-07 -2.6233826e-08 -389.18799 0 693083 -389.18799 -389.18799 -4.9098985e-09 -1.136963e-09 -9.6446252e-09 -3.9481074e-09 -389.18799 0 Loop time of 0.565012 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 = -389.187899114 -389.187993585 -389.187993585 Force two-norm initial, final = 0.100045 1.46116e-11 Force max component initial, final = 0.075286 1.14628e-11 Final line search alpha, max atom move = 1 1.14628e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48284 | 0.48284 | 0.48284 | 0.0 | 85.46 Neigh | 0.0065339 | 0.0065339 | 0.0065339 | 0.0 | 1.16 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 3.08 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.05737 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 693083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693083 -389.20637 -389.20637 -0.55297895 -24.089644 -23.231622 45.662329 -389.20637 0 693100 -389.20654 -389.20654 -1.5721063 5.1162779 -8.2106877 -1.6219091 -389.20654 0 693200 -389.20654 -389.20654 0.048880788 -0.11379719 0.11927451 0.14116505 -389.20654 0 693300 -389.20654 -389.20654 0.039847047 -0.04028198 0.075182589 0.084640532 -389.20654 0 693400 -389.20654 -389.20654 0.025550536 0.01859599 0.065176416 -0.007120798 -389.20654 0 693500 -389.20654 -389.20654 0.00032228863 -0.0043247185 0.0010879637 0.0042036207 -389.20654 0 693600 -389.20654 -389.20654 -7.8482278e-05 -6.7252267e-05 -0.0001094956 -5.8698963e-05 -389.20654 0 693700 -389.20654 -389.20654 -4.0489033e-09 7.017276e-09 -8.0342464e-09 -1.1129739e-08 -389.20654 0 693726 -389.20654 -389.20654 -9.187952e-09 -8.858093e-09 -1.1000735e-08 -7.7050277e-09 -389.20654 0 Loop time of 0.424603 on 1 procs for 643 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 = -389.206370858 -389.206542541 -389.206542541 Force two-norm initial, final = 0.0866094 2.26621e-11 Force max component initial, final = 0.0542698 1.30747e-11 Final line search alpha, max atom move = 1 1.30747e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36337 | 0.36337 | 0.36337 | 0.0 | 85.58 Neigh | 0.0050745 | 0.0050745 | 0.0050745 | 0.0 | 1.20 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 3.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.13 Other | | 0.04254 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 693726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693726 -389.23723 -389.23723 20.940549 32.445553 -26.496987 56.87308 -389.23723 0 693800 -389.23745 -389.23745 -0.22901979 -0.11274404 -0.27224594 -0.30206939 -389.23745 0 693900 -389.23745 -389.23745 -0.096418973 -0.029159649 -0.12096627 -0.13913101 -389.23745 0 694000 -389.23745 -389.23745 -0.061720374 -0.067985369 -0.068486842 -0.048688912 -389.23745 0 694100 -389.23745 -389.23745 0.0048885152 -0.032834327 -0.036953271 0.084453144 -389.23745 0 694200 -389.23745 -389.23745 -0.010932633 -0.013567077 -0.017189901 -0.0020409203 -389.23745 0 694300 -389.23745 -389.23745 4.3655733e-05 -0.00015470573 -0.00012947577 0.0004151487 -389.23745 0 694400 -389.23745 -389.23745 0.00035237264 0.0004290558 0.00058162867 4.6433435e-05 -389.23745 0 694500 -389.23745 -389.23745 -1.1287642e-05 -1.1925377e-05 -1.0810725e-05 -1.1126824e-05 -389.23745 0 694565 -389.23745 -389.23745 3.2910627e-09 -7.0654998e-09 1.4330532e-08 2.6081561e-09 -389.23745 0 Loop time of 0.549434 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 = linesearch alpha is zero Energy initial, next-to-last, final = -389.237230781 -389.237454427 -389.237454427 Force two-norm initial, final = 0.104233 1.082e-10 Force max component initial, final = 0.0675938 2.84506e-11 Final line search alpha, max atom move = 0.5 1.42253e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47114 | 0.47114 | 0.47114 | 0.0 | 85.75 Neigh | 0.0057914 | 0.0057914 | 0.0057914 | 0.0 | 1.05 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.06 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.13 Other | | 0.05477 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 694565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694565 -389.2777 -389.2777 47.639324 99.374656 -16.373107 59.916423 -389.2777 0 694600 -389.27798 -389.27798 -8.7368155 -5.7357194 -13.83008 -6.644647 -389.27798 0 694700 -389.27798 -389.27798 0.087800107 -0.24069214 0.24658056 0.2575119 -389.27798 0 694800 -389.27798 -389.27798 0.090918144 0.20316802 0.11051639 -0.040929972 -389.27798 0 694900 -389.27798 -389.27798 0.030485589 -0.050166726 0.071628724 0.069994768 -389.27798 0 694982 -389.27798 -389.27798 -0.00041872849 0.0018446124 -0.0020099349 -0.0010908629 -389.27798 0 Loop time of 0.271284 on 1 procs for 417 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 = -389.277701205 -389.277980341 -389.277980341 Force two-norm initial, final = 0.15505 5.51309e-06 Force max component initial, final = 0.11811 2.38918e-06 Final line search alpha, max atom move = 1 2.38918e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23178 | 0.23178 | 0.23178 | 0.0 | 85.44 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 1.45 Comm | 0.0084364 | 0.0084364 | 0.0084364 | 0.0 | 3.11 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.12 Other | | 0.02674 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694982 -389.3211 -389.3211 -47.397779 51.878653 -44.300797 -149.77119 -389.3211 0 695000 -389.32168 -389.32168 -4.6935726 -7.8681758 9.2094912 -15.422033 -389.32168 0 695100 -389.32172 -389.32172 -0.18028125 0.83587652 -2.2136103 0.83689006 -389.32172 0 695200 -389.32172 -389.32172 0.064715828 0.053158884 -0.092613409 0.23360201 -389.32172 0 695300 -389.32172 -389.32172 0.11199262 0.066455801 0.16987305 0.09964902 -389.32172 0 695400 -389.32172 -389.32172 -0.1435877 -0.16903818 -0.126755 -0.13496991 -389.32172 0 695500 -389.32172 -389.32172 -0.0044050403 -0.0024808709 -0.004818193 -0.0059160572 -389.32172 0 695600 -389.32172 -389.32172 8.1541555e-05 4.9033484e-05 9.8291285e-05 9.7299896e-05 -389.32172 0 695700 -389.32172 -389.32172 2.099748e-06 1.0905663e-06 3.0621817e-06 2.146496e-06 -389.32172 0 695782 -389.32172 -389.32172 6.8238267e-09 5.8265586e-09 2.973186e-09 1.1671736e-08 -389.32172 0 Loop time of 0.558586 on 1 procs for 800 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 = -389.321096725 -389.321717962 -389.321717962 Force two-norm initial, final = 0.214642 4.4624e-11 Force max component initial, final = 0.178018 1.3874e-11 Final line search alpha, max atom move = 1 1.3874e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46951 | 0.46951 | 0.46951 | 0.0 | 84.05 Neigh | 0.014128 | 0.014128 | 0.014128 | 0.0 | 2.53 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 3.18 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05635 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 695782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695782 -389.36333 -389.36333 -164.79909 -58.976181 -61.567669 -373.85341 -389.36333 0 695800 -389.36475 -389.36475 59.526805 20.272813 -12.581064 170.88867 -389.36475 0 695900 -389.36512 -389.36512 -0.227467 1.5453346 -5.9292767 3.7015411 -389.36512 0 696000 -389.36514 -389.36514 -0.748591 -0.95536883 1.2686361 -2.5590402 -389.36514 0 696100 -389.36515 -389.36515 0.014293048 0.62238241 0.061135099 -0.64063837 -389.36515 0 696200 -389.36515 -389.36515 -0.16931318 -0.010524588 -0.3298603 -0.16755466 -389.36515 0 696300 -389.36515 -389.36515 -0.090635276 -0.13162374 -0.059656617 -0.080625472 -389.36515 0 696400 -389.36515 -389.36515 -0.023677306 -0.03312589 -0.0015881563 -0.03631787 -389.36515 0 696500 -389.36515 -389.36515 -0.40167236 -0.44392837 -0.34044929 -0.42063942 -389.36515 0 696600 -389.36515 -389.36515 -0.00059744494 -0.0033515406 0.0045129568 -0.002953751 -389.36515 0 696650 -389.36515 -389.36515 -1.6794587e-05 -1.5364834e-05 5.9526089e-06 -4.0971537e-05 -389.36515 0 Loop time of 0.640249 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 = -389.36332966 -389.365149164 -389.365149164 Force two-norm initial, final = 0.469521 1.79717e-07 Force max component initial, final = 0.44433 4.87031e-08 Final line search alpha, max atom move = 1 4.87031e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51496 | 0.51496 | 0.51496 | 0.0 | 80.43 Neigh | 0.040305 | 0.040305 | 0.040305 | 0.0 | 6.30 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 3.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.06257 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696650 -389.40332 -389.40332 -140.05695 -53.57613 -60.681699 -305.91301 -389.40332 0 696700 -389.40455 -389.40455 -14.290142 -21.271262 -17.598381 -4.0007819 -389.40455 0 696800 -389.40463 -389.40463 3.2134804 3.4874179 3.3262116 2.8268117 -389.40463 0 696900 -389.40463 -389.40463 0.19997031 0.015277949 0.088128644 0.49650432 -389.40463 0 697000 -389.40463 -389.40463 0.2343614 0.24261756 0.48078241 -0.020315777 -389.40463 0 697100 -389.40463 -389.40463 0.099303457 0.10640194 0.094004704 0.09750373 -389.40463 0 697200 -389.40463 -389.40463 0.0025632967 0.0027804993 0.0024282517 0.002481139 -389.40463 0 697300 -389.40463 -389.40463 2.1417178e-06 1.9858433e-05 -4.7005817e-05 3.3572538e-05 -389.40463 0 697321 -389.40463 -389.40463 -2.6963326e-08 -7.9050999e-08 4.0323563e-08 -4.2162542e-08 -389.40463 0 Loop time of 0.50652 on 1 procs for 671 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 = -389.403321734 -389.404627276 -389.404627276 Force two-norm initial, final = 0.389213 1.55807e-09 Force max component initial, final = 0.363472 3.38186e-10 Final line search alpha, max atom move = 1 3.38186e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40534 | 0.40534 | 0.40534 | 0.0 | 80.02 Neigh | 0.032988 | 0.032988 | 0.032988 | 0.0 | 6.51 Comm | 0.017217 | 0.017217 | 0.017217 | 0.0 | 3.40 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.13 Other | | 0.05017 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 697321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697321 -389.43092 -389.43092 -74.465582 -37.055399 -48.179253 -138.16209 -389.43092 0 697400 -389.43135 -389.43135 -3.3431301 -3.1571129 -2.5404919 -4.3317856 -389.43135 0 697500 -389.43136 -389.43136 -0.66863744 -1.0075503 -0.27548055 -0.72288143 -389.43136 0 697600 -389.43136 -389.43136 -0.33714722 -0.27779951 -0.44504556 -0.28859658 -389.43136 0 697700 -389.43136 -389.43136 -0.016925942 0.050124354 0.14039639 -0.24129857 -389.43136 0 697800 -389.43136 -389.43136 -0.011921384 -0.010371836 -0.0095933972 -0.015798918 -389.43136 0 697900 -389.43136 -389.43136 0.00053483947 0.0012725305 0.001100723 -0.00076873516 -389.43136 0 698000 -389.43136 -389.43136 0.00071131894 0.00071930022 0.00075497114 0.00065968545 -389.43136 0 698100 -389.43136 -389.43136 2.9331475e-06 3.8399232e-06 6.006243e-06 -1.0467238e-06 -389.43136 0 698200 -389.43136 -389.43136 7.7133563e-08 9.1762773e-08 7.7874653e-08 6.1763264e-08 -389.43136 0 698250 -389.43136 -389.43136 -2.9930454e-09 -3.1657526e-09 -3.3272048e-09 -2.4861788e-09 -389.43136 0 Loop time of 0.638577 on 1 procs for 929 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430918244 -389.431359488 -389.431359488 Force two-norm initial, final = 0.190834 7.437e-12 Force max component initial, final = 0.164119 3.95178e-12 Final line search alpha, max atom move = 1 3.95178e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53183 | 0.53183 | 0.53183 | 0.0 | 83.28 Neigh | 0.020666 | 0.020666 | 0.020666 | 0.0 | 3.24 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 3.22 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.13 Other | | 0.0645 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 698250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698250 -389.43862 -389.43862 -52.987805 -54.009997 -38.247372 -66.706048 -389.43862 0 698300 -389.43871 -389.43871 3.1960449 2.4524144 3.9825557 3.1531646 -389.43871 0 698400 -389.43872 -389.43872 0.13788114 -0.023941918 0.23750654 0.20007882 -389.43872 0 698500 -389.43872 -389.43872 0.077636856 0.022828636 0.15128243 0.058799499 -389.43872 0 698600 -389.43872 -389.43872 0.067759531 0.018793996 0.11547564 0.069008959 -389.43872 0 698700 -389.43872 -389.43872 -0.0026818203 -0.0082632102 0.016356742 -0.016138993 -389.43872 0 698800 -389.43872 -389.43872 0.022268703 0.019350523 0.022535643 0.024919944 -389.43872 0 698900 -389.43872 -389.43872 -4.9208977e-05 -0.00026154736 0.00042953439 -0.00031561396 -389.43872 0 699000 -389.43872 -389.43872 3.0444285e-06 1.1062086e-05 -5.6127858e-06 3.6839852e-06 -389.43872 0 699100 -389.43872 -389.43872 4.6018815e-07 1.0117609e-06 -7.2141488e-08 4.4094501e-07 -389.43872 0 699200 -389.43872 -389.43872 1.2685085e-07 1.3019738e-07 1.3887739e-07 1.1147777e-07 -389.43872 0 699300 -389.43872 -389.43872 2.5633644e-08 -1.0185975e-08 1.2371794e-07 -3.6631029e-08 -389.43872 0 699400 -389.43872 -389.43872 2.3454104e-08 7.5809822e-08 -1.7321549e-08 1.1874038e-08 -389.43872 0 699500 -389.43872 -389.43872 2.2186057e-10 -1.6837688e-09 4.8042456e-09 -2.4548952e-09 -389.43872 0 699534 -389.43872 -389.43872 -3.3692875e-09 -3.7217204e-09 -2.3365898e-09 -4.0495522e-09 -389.43872 0 Loop time of 0.84063 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438621174 -389.438719199 -389.438719199 Force two-norm initial, final = 0.114495 1.06746e-11 Force max component initial, final = 0.079228 4.80969e-12 Final line search alpha, max atom move = 1 4.80969e-12 Iterations, force evaluations = 1284 2567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7219 | 0.7219 | 0.7219 | 0.0 | 85.88 Neigh | 0.0068111 | 0.0068111 | 0.0068111 | 0.0 | 0.81 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 3.05 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.03 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.13 Other | | 0.08492 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 699534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699534 -389.42364 -389.42364 -69.333925 -94.246892 -23.167349 -90.587535 -389.42364 0 699600 -389.42368 -389.42368 -8.0793615 -8.9790068 -6.2347577 -9.0243201 -389.42368 0 699700 -389.42369 -389.42369 -0.34742906 -0.1444757 -0.49096009 -0.40685139 -389.42369 0 699800 -389.42369 -389.42369 -0.083217854 -0.049379363 -0.1108377 -0.089436501 -389.42369 0 699900 -389.42369 -389.42369 0.017715959 0.65421484 0.029451412 -0.63051837 -389.42369 0 700000 -389.42369 -389.42369 0.0011095819 -0.00086851768 -0.0093800757 0.013577339 -389.42369 0 700100 -389.42369 -389.42369 2.1568367e-05 -1.8652297e-05 -0.00023718726 0.00032054466 -389.42369 0 700200 -389.42369 -389.42369 -5.3225967e-06 -8.5994185e-05 -4.1024151e-05 0.00011105055 -389.42369 0 700300 -389.42369 -389.42369 -1.8900855e-07 -7.04984e-06 5.2334429e-06 1.2493714e-06 -389.42369 0 700320 -389.42369 -389.42369 1.4619684e-07 -4.080958e-06 -1.7166799e-05 2.1686348e-05 -389.42369 0 Loop time of 0.51401 on 1 procs for 786 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 = -389.423639373 -389.423693854 -389.423693854 Force two-norm initial, final = 0.158907 3.4135e-08 Force max component initial, final = 0.111927 2.57539e-08 Final line search alpha, max atom move = 1 2.57539e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43768 | 0.43768 | 0.43768 | 0.0 | 85.15 Neigh | 0.0074162 | 0.0074162 | 0.0074162 | 0.0 | 1.44 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 3.15 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.05189 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700320 -389.37819 -389.37819 40.674362 -8.214178 20.651147 109.58612 -389.37819 0 700400 -389.37906 -389.37906 0.20607729 0.90303565 -0.72567956 0.44087577 -389.37906 0 700500 -389.37906 -389.37906 -0.063300711 0.069965485 -0.50945757 0.24958995 -389.37906 0 700600 -389.37906 -389.37906 -0.0061273017 -0.0035600962 -0.012043948 -0.0027778611 -389.37906 0 700700 -389.37906 -389.37906 -0.0093645324 -0.0044190967 -0.017224663 -0.0064498374 -389.37906 0 700800 -389.37906 -389.37906 -3.4182151e-06 -4.2419881e-05 -3.6191549e-05 6.8356785e-05 -389.37906 0 700900 -389.37906 -389.37906 1.6399037e-07 2.1334171e-07 1.4707665e-07 1.3155273e-07 -389.37906 0 700934 -389.37906 -389.37906 1.1413166e-08 6.5750804e-09 1.2788004e-08 1.4876413e-08 -389.37906 0 Loop time of 0.407494 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378185152 -389.379063172 -389.379063172 Force two-norm initial, final = 0.179762 2.97183e-11 Force max component initial, final = 0.130132 1.76651e-11 Final line search alpha, max atom move = 1 1.76651e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34568 | 0.34568 | 0.34568 | 0.0 | 84.83 Neigh | 0.0076389 | 0.0076389 | 0.0076389 | 0.0 | 1.87 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 3.12 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.13 Other | | 0.04086 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 700934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700934 -389.3038 -389.3038 216.65127 141.94794 81.490816 426.51506 -389.3038 0 701000 -389.30714 -389.30714 -39.328808 -39.326024 -20.95064 -57.709759 -389.30714 0 701100 -389.30719 -389.30719 -0.091031012 -0.30873843 -0.035664654 0.07131005 -389.30719 0 701200 -389.3072 -389.3072 0.060163039 0.13945584 -0.1005687 0.14160198 -389.3072 0 701300 -389.3072 -389.3072 0.15166802 0.45309791 0.35355208 -0.35164594 -389.3072 0 701400 -389.3072 -389.3072 -0.029225021 -0.037776115 -0.034300187 -0.015598763 -389.3072 0 701422 -389.3072 -389.3072 -0.0034581409 -0.0022322986 -0.0030842071 -0.0050579168 -389.3072 0 Loop time of 0.353903 on 1 procs for 488 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 = -389.303795267 -389.307196198 -389.307196198 Force two-norm initial, final = 0.587142 1.12123e-05 Force max component initial, final = 0.506508 6.00658e-06 Final line search alpha, max atom move = 1 6.00658e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 78.18 Neigh | 0.030893 | 0.030893 | 0.030893 | 0.0 | 8.73 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 3.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.03368 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 701422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701422 -389.20908 -389.20908 275.34322 141.5704 61.886332 622.57293 -389.20908 0 701500 -389.21468 -389.21468 -36.340835 -66.104591 -33.637937 -9.2799766 -389.21468 0 701600 -389.21471 -389.21471 0.54469328 0.81962956 -0.16760176 0.98205205 -389.21471 0 701700 -389.21471 -389.21471 0.17684737 -0.55215463 0.35706233 0.7256344 -389.21471 0 701800 -389.21472 -389.21472 0.16378895 0.15085916 0.12347476 0.21703291 -389.21472 0 701867 -389.21472 -389.21472 -0.038253962 -0.020466005 -0.051647694 -0.042648189 -389.21472 0 Loop time of 0.326381 on 1 procs for 445 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 = -389.209081357 -389.214715794 -389.214715794 Force two-norm initial, final = 0.813155 0.000117653 Force max component initial, final = 0.739548 6.13704e-05 Final line search alpha, max atom move = 1 6.13704e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25659 | 0.25659 | 0.25659 | 0.0 | 78.62 Neigh | 0.027484 | 0.027484 | 0.027484 | 0.0 | 8.42 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 3.41 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.11 Other | | 0.03074 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 87 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 : 701867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701867 -389.09892 -389.09892 332.35575 141.49673 84.175044 771.39547 -389.09892 0 701900 -389.10631 -389.10631 -7.6450917 -7.8581387 -7.1486894 -7.9284469 -389.10631 0 702000 -389.10675 -389.10675 14.690905 27.556588 39.301261 -22.785135 -389.10675 0 702100 -389.10678 -389.10678 -1.8717239 -2.6222682 -1.0966327 -1.8962709 -389.10678 0 702200 -389.10678 -389.10678 0.23652138 0.30610661 0.18255805 0.22089948 -389.10678 0 702300 -389.10678 -389.10678 0.45387441 0.81624933 0.74473069 -0.1993568 -389.10678 0 702400 -389.10678 -389.10678 -0.00012274327 -0.00061072975 -0.00015876334 0.00040126329 -389.10678 0 702500 -389.10678 -389.10678 -2.5938662e-06 1.0407158e-06 1.1967693e-06 -1.0019084e-05 -389.10678 0 702584 -389.10678 -389.10678 2.1236394e-06 2.9446687e-06 2.6752453e-06 7.5100412e-07 -389.10678 0 Loop time of 0.500829 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098916996 -389.106776641 -389.106776641 Force two-norm initial, final = 0.991677 5.38712e-09 Force max component initial, final = 0.916664 3.50173e-09 Final line search alpha, max atom move = 1 3.50173e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39443 | 0.39443 | 0.39443 | 0.0 | 78.76 Neigh | 0.041619 | 0.041619 | 0.041619 | 0.0 | 8.31 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 3.44 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.04682 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 126 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 : 702584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702584 -388.98321 -388.98321 415.23103 209.15674 154.1207 882.41566 -388.98321 0 702600 -388.99175 -388.99175 -117.51032 16.923319 -120.23517 -249.21911 -388.99175 0 702700 -388.99346 -388.99346 13.02198 17.269979 -4.1771758 25.973135 -388.99346 0 702800 -388.99357 -388.99357 -1.3775124 -1.7021385 0.30619791 -2.7365964 -388.99357 0 702900 -388.99358 -388.99358 -0.58950317 -1.4945836 0.12522145 -0.39914733 -388.99358 0 703000 -388.99358 -388.99358 0.0064737882 -0.34350276 0.32713423 0.035789886 -388.99358 0 703100 -388.99358 -388.99358 -0.30315862 -0.31298641 -0.35875555 -0.23773389 -388.99358 0 703200 -388.99358 -388.99358 -0.1600324 -0.26601229 -0.1073827 -0.10670222 -388.99358 0 703300 -388.99358 -388.99358 -0.0010878036 0.013636637 -0.021500643 0.0046005957 -388.99358 0 703400 -388.99358 -388.99358 -0.00025649274 9.4439595e-05 -0.0028283473 0.0019644295 -388.99358 0 703477 -388.99358 -388.99358 -0.00010265619 -2.0205389e-05 -0.00041219388 0.0001244307 -388.99358 0 Loop time of 0.627222 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983208636 -388.993576895 -388.993576895 Force two-norm initial, final = 1.14699 5.13466e-07 Force max component initial, final = 1.04911 4.90348e-07 Final line search alpha, max atom move = 1 4.90348e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50209 | 0.50209 | 0.50209 | 0.0 | 80.05 Neigh | 0.04314 | 0.04314 | 0.04314 | 0.0 | 6.88 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 3.35 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06001 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 703477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703477 -388.87698 -388.87698 494.08274 323.85964 206.48673 951.90186 -388.87698 0 703500 -388.88776 -388.88776 45.523994 33.595916 55.474642 47.501423 -388.88776 0 703600 -388.88941 -388.88941 -0.42507264 67.011065 -23.818528 -44.467756 -388.88941 0 703700 -388.88949 -388.88949 1.0934908 -1.6909361 0.99428966 3.9771189 -388.88949 0 703800 -388.88949 -388.88949 -0.61905673 -1.1797257 -1.9178342 1.2403898 -388.88949 0 703900 -388.88949 -388.88949 -0.00053720042 0.0041695425 -0.0016695606 -0.0041115832 -388.88949 0 704000 -388.88949 -388.88949 6.1154257e-06 8.9675933e-05 1.0414359e-05 -8.1744015e-05 -388.88949 0 704032 -388.88949 -388.88949 -2.0590731e-05 3.552474e-05 -0.00024156076 0.00014426383 -388.88949 0 Loop time of 0.442573 on 1 procs for 555 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 = -388.876975847 -388.889494027 -388.889494027 Force two-norm initial, final = 1.26953 3.62774e-07 Force max component initial, final = 1.13256 2.87655e-07 Final line search alpha, max atom move = 1 2.87655e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32525 | 0.32525 | 0.32525 | 0.0 | 73.49 Neigh | 0.059982 | 0.059982 | 0.059982 | 0.0 | 13.55 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 3.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.04029 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 165 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 : 704032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704032 -388.86042 -388.86042 110.92583 47.123084 103.07552 182.57889 -388.86042 0 704100 -388.86111 -388.86111 0.11088182 2.5252253 -2.1154249 -0.077154932 -388.86111 0 704200 -388.86112 -388.86112 -0.32990248 -0.96802149 0.1945237 -0.21620963 -388.86112 0 704300 -388.86112 -388.86112 -0.31016178 0.20444656 -0.45490165 -0.68003023 -388.86112 0 704400 -388.86112 -388.86112 -0.69542241 -0.54640977 -0.7955698 -0.74428767 -388.86112 0 704500 -388.86112 -388.86112 -0.057905745 0.23698377 -0.16460485 -0.24609616 -388.86112 0 704600 -388.86112 -388.86112 0.18814903 0.13442737 0.29222146 0.13779825 -388.86112 0 704700 -388.86112 -388.86112 0.016932274 0.064883533 -0.052801725 0.038715014 -388.86112 0 704800 -388.86112 -388.86112 0.0011387623 -0.00088146623 0.0002455519 0.0040522014 -388.86112 0 704900 -388.86112 -388.86112 2.3425911e-05 3.3340036e-05 -1.6986686e-05 5.3924382e-05 -388.86112 0 705000 -388.86112 -388.86112 3.183457e-09 -4.3544512e-07 8.9539146e-08 3.5545635e-07 -388.86112 0 705064 -388.86112 -388.86112 5.6924903e-07 2.1672973e-07 9.4686592e-07 5.4415142e-07 -388.86112 0 Loop time of 0.715083 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860417281 -388.861121703 -388.861121703 Force two-norm initial, final = 0.268853 1.32786e-09 Force max component initial, final = 0.217429 1.12772e-09 Final line search alpha, max atom move = 1 1.12772e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60173 | 0.60173 | 0.60173 | 0.0 | 84.15 Neigh | 0.015569 | 0.015569 | 0.015569 | 0.0 | 2.18 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 3.20 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.13 Other | | 0.07373 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 705064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705064 -388.76328 -388.76328 400.43394 289.77415 124.2374 787.29027 -388.76328 0 705100 -388.77217 -388.77217 11.728815 14.882475 -6.12952 26.43349 -388.77217 0 705200 -388.77309 -388.77309 19.500918 22.243248 21.617016 14.642491 -388.77309 0 705300 -388.77313 -388.77313 0.013492624 -0.0074184708 0.011154603 0.036741741 -388.77313 0 705400 -388.77313 -388.77313 0.14088507 -0.48401562 1.004617 -0.097946199 -388.77313 0 705500 -388.77313 -388.77313 -0.028413009 -0.023288761 0.0014804815 -0.063430748 -388.77313 0 705509 -388.77313 -388.77313 -0.0504086 -0.0005225065 -0.15270727 0.0020039769 -388.77313 0 Loop time of 0.355348 on 1 procs for 445 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 = -388.763283953 -388.773133125 -388.773133125 Force two-norm initial, final = 1.05312 0.000183852 Force max component initial, final = 0.937775 0.000182052 Final line search alpha, max atom move = 1 0.000182052 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25206 | 0.25206 | 0.25206 | 0.0 | 70.93 Neigh | 0.058913 | 0.058913 | 0.058913 | 0.0 | 16.58 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 3.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.11 Other | | 0.03046 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 172 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 : 705509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705509 -388.69153 -388.69153 366.78861 304.85093 112.00644 683.50846 -388.69153 0 705600 -388.70081 -388.70081 -41.081109 -50.760652 -46.153148 -26.329525 -388.70081 0 705700 -388.70124 -388.70124 -1.0916576 -3.2959348 1.8705989 -1.8496368 -388.70124 0 705800 -388.70126 -388.70126 -0.053868753 -0.15457449 0.30189052 -0.3089223 -388.70126 0 705900 -388.70126 -388.70126 -0.007982574 -0.01069291 -0.0020704001 -0.011184412 -388.70126 0 706000 -388.70126 -388.70126 -0.003941719 -0.003671293 -0.005559492 -0.0025943719 -388.70126 0 706100 -388.70126 -388.70126 -0.0020318111 -0.002129195 -0.0018650372 -0.0021012012 -388.70126 0 706200 -388.70126 -388.70126 -0.01069559 -0.024660971 0.024291119 -0.031716916 -388.70126 0 706300 -388.70126 -388.70126 -0.00024783686 -6.5343993e-05 -0.00040170423 -0.00027646235 -388.70126 0 706400 -388.70126 -388.70126 5.5832713e-09 -1.6252045e-08 -3.3316329e-08 6.6318189e-08 -388.70126 0 706500 -388.70126 -388.70126 -5.1203054e-09 -3.6248371e-08 -1.175724e-08 3.2644695e-08 -388.70126 0 706513 -388.70126 -388.70126 2.3992522e-09 9.131592e-09 -4.3124923e-10 -1.5025861e-09 -388.70126 0 Loop time of 0.690217 on 1 procs for 1004 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69152726 -388.701257039 -388.701257039 Force two-norm initial, final = 0.938452 1.2596e-11 Force max component initial, final = 0.81481 1.0896e-11 Final line search alpha, max atom move = 1 1.0896e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57878 | 0.57878 | 0.57878 | 0.0 | 83.85 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 2.68 Comm | 0.022073 | 0.022073 | 0.022073 | 0.0 | 3.20 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.13 Other | | 0.0697 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 706513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706513 -388.64114 -388.64114 302.75423 298.61215 99.794476 509.85608 -388.64114 0 706600 -388.65063 -388.65063 23.892859 17.55488 30.18335 23.940347 -388.65063 0 706700 -388.65121 -388.65121 -2.553189 -1.7605566 -5.3264193 -0.57259118 -388.65121 0 706800 -388.65123 -388.65123 1.0733898 2.0009236 0.11437672 1.104869 -388.65123 0 706900 -388.65123 -388.65123 -0.018487421 -0.018038642 -0.016464206 -0.020959415 -388.65123 0 707000 -388.65123 -388.65123 -0.028418208 -0.040538793 -0.010732842 -0.033982991 -388.65123 0 707041 -388.65123 -388.65123 0.027888833 0.028605569 0.018556208 0.036504721 -388.65123 0 Loop time of 0.408632 on 1 procs for 528 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 = -388.641143372 -388.65123264 -388.65123264 Force two-norm initial, final = 0.744905 7.55972e-05 Force max component initial, final = 0.608386 4.35484e-05 Final line search alpha, max atom move = 1 4.35484e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30034 | 0.30034 | 0.30034 | 0.0 | 73.50 Neigh | 0.056372 | 0.056372 | 0.056372 | 0.0 | 13.80 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.66 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03639 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 169 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707041 -388.61202 -388.61202 258.70147 299.1138 68.785052 408.20555 -388.61202 0 707100 -388.61816 -388.61816 15.327367 12.075411 22.428048 11.478643 -388.61816 0 707200 -388.61853 -388.61853 9.3128039 6.8032051 12.783665 8.3515417 -388.61853 0 707300 -388.61856 -388.61856 -0.040970327 -0.030007422 -0.070420039 -0.022483522 -388.61856 0 707400 -388.61856 -388.61856 -0.00014973037 -0.00052426753 -0.0020768368 0.0021519132 -388.61856 0 707500 -388.61856 -388.61856 0.003883481 0.0015162305 0.0018874382 0.0082467741 -388.61856 0 707600 -388.61856 -388.61856 0.00031240357 -0.00037911077 0.00036101134 0.00095531012 -388.61856 0 707700 -388.61856 -388.61856 1.2628969e-06 -9.6373907e-06 8.5173485e-06 4.908733e-06 -388.61856 0 707800 -388.61856 -388.61856 5.948269e-08 1.1889638e-07 -8.1621418e-07 8.7576586e-07 -388.61856 0 707900 -388.61856 -388.61856 2.9040911e-09 1.8202625e-09 3.2989128e-09 3.5930979e-09 -388.61856 0 708000 -388.61856 -388.61856 3.3451124e-09 5.8616344e-09 4.832854e-09 -6.5915112e-10 -388.61856 0 708017 -388.61856 -388.61856 -3.5642659e-08 -3.1576354e-08 -1.8439865e-08 -5.6911759e-08 -388.61856 0 Loop time of 0.694068 on 1 procs for 976 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612022979 -388.618557985 -388.618557985 Force two-norm initial, final = 0.631792 8.09293e-11 Force max component initial, final = 0.487621 6.79782e-11 Final line search alpha, max atom move = 1 6.79782e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57706 | 0.57706 | 0.57706 | 0.0 | 83.14 Neigh | 0.022574 | 0.022574 | 0.022574 | 0.0 | 3.25 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 3.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.13 Other | | 0.07086 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 708017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708017 -388.59784 -388.59784 329.57614 424.45537 83.388498 480.88455 -388.59784 0 708100 -388.60662 -388.60662 -7.8915138 -31.608575 19.053996 -11.119962 -388.60662 0 708200 -388.61338 -388.61338 14.51665 15.469436 5.1235247 22.956989 -388.61338 0 708300 -388.6139 -388.6139 0.68532066 1.0375304 0.4735716 0.54486003 -388.6139 0 708400 -388.61391 -388.61391 2.5954844 3.7148583 5.56622 -1.4946251 -388.61391 0 708500 -388.61391 -388.61391 0.85969381 0.71719501 0.3833876 1.4784988 -388.61391 0 708600 -388.61391 -388.61391 0.73320135 -0.57343641 2.0147078 0.75833264 -388.61391 0 708700 -388.61391 -388.61391 0.99510518 1.0047793 1.8130244 0.16751187 -388.61391 0 708800 -388.61392 -388.61392 0.03555007 0.22194515 0.00033543053 -0.11563037 -388.61392 0 708900 -388.61392 -388.61392 0.011103457 0.014537971 0.018563995 0.00020840457 -388.61392 0 708993 -388.61392 -388.61392 -0.00069465325 -0.0020727898 -0.00073739776 0.00072622782 -388.61392 0 Loop time of 0.6849 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597836436 -388.613915656 -388.613915656 Force two-norm initial, final = 0.788023 4.60171e-06 Force max component initial, final = 0.574953 2.48452e-06 Final line search alpha, max atom move = 1 2.48452e-06 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54015 | 0.54015 | 0.54015 | 0.0 | 78.87 Neigh | 0.054936 | 0.054936 | 0.054936 | 0.0 | 8.02 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.50 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Other | | 0.06484 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 161 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 : 708993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708993 -388.62164 -388.62164 173.37906 161.10452 122.00305 237.0296 -388.62164 0 709000 -388.62231 -388.62231 -15.40968 -12.725906 -15.17254 -18.330594 -388.62231 0 709100 -388.62303 -388.62303 -0.67986193 0.88238126 -1.593419 -1.3285481 -388.62303 0 709200 -388.62307 -388.62307 -0.3087922 -0.13668488 -0.2142061 -0.57548562 -388.62307 0 709300 -388.62307 -388.62307 -0.22848425 0.3159554 -0.094826118 -0.90658204 -388.62307 0 709400 -388.62307 -388.62307 -0.0889516 -0.12172919 -0.089203822 -0.055921783 -388.62307 0 709500 -388.62307 -388.62307 -0.087100773 -0.050228623 -0.1711874 -0.03988629 -388.62307 0 709600 -388.62307 -388.62307 -0.030612684 -0.0030618194 -0.041369129 -0.047407103 -388.62307 0 709700 -388.62307 -388.62307 0.0027550979 0.0052009058 0.0033201125 -0.0002557247 -388.62307 0 709800 -388.62307 -388.62307 -6.8613416e-05 -1.8784132e-07 -0.00024713918 4.1486775e-05 -388.62307 0 709900 -388.62307 -388.62307 6.1610479e-06 -6.8715148e-05 3.4985328e-05 5.2212964e-05 -388.62307 0 709909 -388.62307 -388.62307 3.308771e-07 8.6608397e-06 -1.0701088e-05 3.0328791e-06 -388.62307 0 Loop time of 0.664978 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621638365 -388.623065793 -388.623065793 Force two-norm initial, final = 0.379549 3.41038e-08 Force max component initial, final = 0.284164 1.28348e-08 Final line search alpha, max atom move = 1 1.28348e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54669 | 0.54669 | 0.54669 | 0.0 | 82.21 Neigh | 0.026631 | 0.026631 | 0.026631 | 0.0 | 4.00 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 3.32 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.13 Other | | 0.06852 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709909 -388.62748 -388.62748 125.36018 101.24345 129.5159 145.32119 -388.62748 0 710000 -388.62794 -388.62794 -5.4665374 -9.6821085 -2.5685041 -4.1489996 -388.62794 0 710100 -388.62796 -388.62796 -1.4532525 -1.7462905 -1.4049031 -1.2085638 -388.62796 0 710200 -388.62796 -388.62796 -0.55357326 -0.89363024 -0.4565369 -0.31055264 -388.62796 0 710300 -388.62796 -388.62796 -0.37308048 0.085148762 -0.77340102 -0.43098918 -388.62796 0 710400 -388.62796 -388.62796 0.11082241 0.18457875 0.011391896 0.13649658 -388.62796 0 710500 -388.62796 -388.62796 0.094812186 0.045182992 0.17736293 0.061890637 -388.62796 0 710600 -388.62796 -388.62796 0.00066291949 -0.0010141085 0.0024044204 0.00059844661 -388.62796 0 710700 -388.62796 -388.62796 2.5469425e-05 2.4152699e-05 2.7534316e-05 2.4721259e-05 -388.62796 0 710773 -388.62796 -388.62796 2.358122e-08 1.3169352e-05 -1.1713787e-05 -1.3848211e-06 -388.62796 0 Loop time of 0.599379 on 1 procs for 864 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 = -388.62747858 -388.627960835 -388.627960835 Force two-norm initial, final = 0.266295 2.13218e-08 Force max component initial, final = 0.174309 1.58006e-08 Final line search alpha, max atom move = 1 1.58006e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48629 | 0.48629 | 0.48629 | 0.0 | 81.13 Neigh | 0.032368 | 0.032368 | 0.032368 | 0.0 | 5.40 Comm | 0.020037 | 0.020037 | 0.020037 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.13 Other | | 0.05978 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 710773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710773 -388.62501 -388.62501 -67.062445 -54.014211 -71.577884 -75.595239 -388.62501 0 710800 -388.62513 -388.62513 -9.4282351 -5.0569234 -9.759622 -13.46816 -388.62513 0 710900 -388.62516 -388.62516 -1.6117595 -1.8823894 -0.90296589 -2.0499231 -388.62516 0 711000 -388.62516 -388.62516 -0.055324519 0.15434304 -0.19872898 -0.12158761 -388.62516 0 711100 -388.62516 -388.62516 -0.047265668 -0.14186607 0.043534048 -0.043464978 -388.62516 0 711200 -388.62516 -388.62516 0.0096964251 0.02202325 0.01254245 -0.0054764247 -388.62516 0 711300 -388.62516 -388.62516 0.00029235553 0.00039298591 0.00027788685 0.00020619383 -388.62516 0 711367 -388.62516 -388.62516 0.00013457591 0.00016150495 9.1715127e-05 0.00015050767 -388.62516 0 Loop time of 0.40361 on 1 procs for 594 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 = -388.625014859 -388.62515808 -388.62515808 Force two-norm initial, final = 0.142268 3.19369e-07 Force max component initial, final = 0.0907022 1.93749e-07 Final line search alpha, max atom move = 1 1.93749e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33437 | 0.33437 | 0.33437 | 0.0 | 82.84 Neigh | 0.015135 | 0.015135 | 0.015135 | 0.0 | 3.75 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 3.29 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.04017 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 711367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711367 -388.61595 -388.61595 -156.94946 -143.41424 -126.62166 -200.81247 -388.61595 0 711400 -388.61676 -388.61676 -27.843893 5.2080249 -45.720992 -43.018711 -388.61676 0 711500 -388.61747 -388.61747 3.1498931 0.92273769 3.8144578 4.7124839 -388.61747 0 711600 -388.61755 -388.61755 -0.47450722 -0.81069962 -0.44076535 -0.1720567 -388.61755 0 711700 -388.61755 -388.61755 -0.31434059 -0.2504946 -0.61220822 -0.080318942 -388.61755 0 711800 -388.61756 -388.61756 -0.078272172 -0.11996842 -0.10015456 -0.01469354 -388.61756 0 711900 -388.61756 -388.61756 -0.0040322063 -0.0082894497 -0.054455499 0.05064833 -388.61756 0 712000 -388.61756 -388.61756 0.038361185 0.056659659 -0.00067176159 0.059095657 -388.61756 0 712100 -388.61756 -388.61756 -0.022552902 -0.027091429 -0.033449567 -0.007117711 -388.61756 0 712200 -388.61756 -388.61756 -0.00090257335 0.00082581338 -0.0032632137 -0.00027031976 -388.61756 0 712300 -388.61756 -388.61756 -1.366681e-05 0.00012814925 -0.00019384883 2.4699151e-05 -388.61756 0 712338 -388.61756 -388.61756 0.00032646148 0.00074779149 -0.0002375951 0.00046918805 -388.61756 0 Loop time of 0.667954 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 = -388.615954391 -388.617555507 -388.617555507 Force two-norm initial, final = 0.337397 1.29293e-06 Force max component initial, final = 0.240899 8.96256e-07 Final line search alpha, max atom move = 1 8.96256e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54272 | 0.54272 | 0.54272 | 0.0 | 81.25 Neigh | 0.038231 | 0.038231 | 0.038231 | 0.0 | 5.72 Comm | 0.022026 | 0.022026 | 0.022026 | 0.0 | 3.30 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.06397 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 712338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712338 -388.6093 -388.6093 -269.84487 -274.03929 -118.45276 -417.04254 -388.6093 0 712400 -388.61606 -388.61606 6.010989 -0.9342413 26.881134 -7.9139261 -388.61606 0 712500 -388.61683 -388.61683 0.87174312 2.0368716 -0.45783325 1.036191 -388.61683 0 712600 -388.61687 -388.61687 -3.6087706 -2.6423834 -1.6569149 -6.5270136 -388.61687 0 712700 -388.61687 -388.61687 2.0722915 2.24898 -2.1596319 6.1275264 -388.61687 0 712800 -388.61687 -388.61687 0.59478068 1.0960237 0.94306937 -0.25475101 -388.61687 0 712900 -388.61687 -388.61687 0.38044672 0.40917929 -0.031564878 0.76372575 -388.61687 0 713000 -388.61687 -388.61687 0.31623643 0.39251854 -0.31116908 0.86735983 -388.61687 0 713100 -388.61687 -388.61687 0.0028108019 0.003688873 0.12286939 -0.11812586 -388.61687 0 713200 -388.61687 -388.61687 0.0074111569 0.010905567 0.0077420322 0.0035858711 -388.61687 0 713300 -388.61687 -388.61687 -0.00016447306 -0.00021332464 0.0019422704 -0.002222365 -388.61687 0 713400 -388.61687 -388.61687 -7.2519569e-07 6.0773448e-06 1.017271e-05 -1.8425642e-05 -388.61687 0 713500 -388.61687 -388.61687 -5.7451433e-08 -3.2181634e-08 -1.4334622e-07 3.1735564e-09 -388.61687 0 713598 -388.61687 -388.61687 5.5564007e-10 3.1633702e-09 -2.0709435e-09 5.744936e-10 -388.61687 0 Loop time of 0.87842 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 = -388.60929807 -388.616873477 -388.616873477 Force two-norm initial, final = 0.62327 6.33143e-12 Force max component initial, final = 0.499844 3.78693e-12 Final line search alpha, max atom move = 1 3.78693e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71316 | 0.71316 | 0.71316 | 0.0 | 81.19 Neigh | 0.050385 | 0.050385 | 0.050385 | 0.0 | 5.74 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 3.30 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.13 Other | | 0.08457 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713598 -388.62723 -388.62723 -352.80092 -424.06443 -92.54973 -541.78861 -388.62723 0 713600 -388.62747 -388.62747 -43.373291 -32.810415 -107.08123 9.7717683 -388.62747 0 713700 -388.63765 -388.63765 -149.56496 -116.15462 -87.286063 -245.25419 -388.63765 0 713800 -388.6381 -388.6381 -2.5710405 -1.9481111 -3.234024 -2.5309865 -388.6381 0 713900 -388.63811 -388.63811 -0.098749427 -1.545319 1.1404596 0.10861111 -388.63811 0 714000 -388.63811 -388.63811 -0.47429867 0.71838489 -0.82859106 -1.3126898 -388.63811 0 714100 -388.63811 -388.63811 -0.29233033 -0.16539474 -0.16129172 -0.55030452 -388.63811 0 714200 -388.63811 -388.63811 -0.10926619 -0.15262713 -0.14692378 -0.028247664 -388.63811 0 714300 -388.63811 -388.63811 -0.017673072 -0.019289958 -0.020477262 -0.013251997 -388.63811 0 714386 -388.63811 -388.63811 -0.00034653898 -0.00067007581 -4.7566103e-05 -0.00032197501 -388.63811 0 Loop time of 0.598121 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627228201 -388.638107191 -388.638107191 Force two-norm initial, final = 0.845403 1.15752e-06 Force max component initial, final = 0.648452 8.00935e-07 Final line search alpha, max atom move = 1 8.00935e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48919 | 0.48919 | 0.48919 | 0.0 | 81.79 Neigh | 0.027683 | 0.027683 | 0.027683 | 0.0 | 4.63 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 3.30 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.13 Other | | 0.06055 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 714386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714386 -388.67205 -388.67205 -331.15264 -291.97824 -88.346814 -613.13285 -388.67205 0 714400 -388.67872 -388.67872 397.52245 312.53962 395.54201 484.48571 -388.67872 0 714500 -388.682 -388.682 -32.608166 -37.284033 -13.070403 -47.470062 -388.682 0 714600 -388.68236 -388.68236 -0.19320197 -8.1844474 -0.70918142 8.3140229 -388.68236 0 714700 -388.68238 -388.68238 0.21076335 -0.28630694 2.0486905 -1.1300936 -388.68238 0 714800 -388.68238 -388.68238 0.15104064 0.33006888 0.0010305185 0.12202252 -388.68238 0 714876 -388.68238 -388.68238 0.0051111033 0.034097025 -0.010994319 -0.0077693959 -388.68238 0 Loop time of 0.468949 on 1 procs for 490 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 = -388.672052659 -388.682378124 -388.682378124 Force two-norm initial, final = 0.83866 4.43695e-05 Force max component initial, final = 0.732766 4.06982e-05 Final line search alpha, max atom move = 1 4.06982e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32853 | 0.32853 | 0.32853 | 0.0 | 70.06 Neigh | 0.079015 | 0.079015 | 0.079015 | 0.0 | 16.85 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 3.86 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.04268 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714876 -388.73934 -388.73934 -283.30281 -274.11317 -111.65141 -464.14387 -388.73934 0 714900 -388.74635 -388.74635 -34.434951 -45.449832 -98.366313 40.511293 -388.74635 0 715000 -388.74916 -388.74916 -5.2953026 -3.8938285 -1.2944099 -10.697669 -388.74916 0 715100 -388.74923 -388.74923 2.2898908 1.1660101 -0.0015822482 5.7052446 -388.74923 0 715200 -388.74924 -388.74924 2.2289687 2.1892127 1.0748299 3.4228634 -388.74924 0 715300 -388.74924 -388.74924 -0.46514125 0.063815631 -0.33746889 -1.1217705 -388.74924 0 715400 -388.74924 -388.74924 -0.043616905 0.063281477 -0.15377284 -0.040359349 -388.74924 0 715500 -388.74924 -388.74924 -0.0056657528 -0.029285699 0.00015982288 0.012128618 -388.74924 0 715541 -388.74924 -388.74924 -0.0048783335 -0.0069101621 -0.019275118 0.01155028 -388.74924 0 Loop time of 0.499163 on 1 procs for 665 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 = -388.739335683 -388.749243315 -388.749243315 Force two-norm initial, final = 0.688405 2.86798e-05 Force max component initial, final = 0.554034 2.29806e-05 Final line search alpha, max atom move = 1 2.29806e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3813 | 0.3813 | 0.3813 | 0.0 | 76.39 Neigh | 0.05394 | 0.05394 | 0.05394 | 0.0 | 10.81 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.47 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.04588 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715541 -388.82506 -388.82506 -292.45949 -266.39734 -118.78886 -492.19227 -388.82506 0 715600 -388.8328 -388.8328 -29.213225 -48.761742 40.423369 -79.301301 -388.8328 0 715700 -388.8332 -388.8332 6.8986332 4.1879749 9.4513815 7.0565432 -388.8332 0 715800 -388.83321 -388.83321 -0.54288954 -0.47156373 -0.68963041 -0.46747447 -388.83321 0 715900 -388.83321 -388.83321 0.098945061 0.23095468 0.11364409 -0.047763582 -388.83321 0 716000 -388.83321 -388.83321 -0.0034386793 -0.015030733 0.029446751 -0.024732056 -388.83321 0 716100 -388.83321 -388.83321 0.00091522186 0.00089552991 0.00098616701 0.00086396865 -388.83321 0 716200 -388.83321 -388.83321 1.0693404e-05 1.0666107e-05 1.1144073e-05 1.0270032e-05 -388.83321 0 716241 -388.83321 -388.83321 6.6166044e-08 9.1392829e-08 -1.1683867e-07 2.2394397e-07 -388.83321 0 Loop time of 0.51798 on 1 procs for 700 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825057368 -388.833208868 -388.833208868 Force two-norm initial, final = 0.71942 1.50314e-09 Force max component initial, final = 0.586913 3.15267e-10 Final line search alpha, max atom move = 1 3.15267e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41747 | 0.41747 | 0.41747 | 0.0 | 80.59 Neigh | 0.030223 | 0.030223 | 0.030223 | 0.0 | 5.83 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 3.35 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.13 Other | | 0.05216 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716241 -388.9212 -388.9212 -388.27477 -343.23323 -210.01255 -611.57852 -388.9212 0 716300 -388.93271 -388.93271 27.215662 31.65661 29.461263 20.529113 -388.93271 0 716400 -388.93379 -388.93379 -14.64457 -2.5077898 -18.229048 -23.196873 -388.93379 0 716500 -388.93383 -388.93383 -0.042122066 -0.65288983 -0.26981948 0.79634311 -388.93383 0 716600 -388.93384 -388.93384 -0.12952434 0.69397857 -0.35850044 -0.72405115 -388.93384 0 716700 -388.93384 -388.93384 -0.0013661753 -0.00052291105 -0.001007911 -0.0025677038 -388.93384 0 716721 -388.93384 -388.93384 0.054290573 0.061721458 0.056138097 0.045012165 -388.93384 0 Loop time of 0.385321 on 1 procs for 480 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 = -388.921202643 -388.933835358 -388.933835358 Force two-norm initial, final = 0.914014 0.000112936 Force max component initial, final = 0.728711 7.34561e-05 Final line search alpha, max atom move = 1 7.34561e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28615 | 0.28615 | 0.28615 | 0.0 | 74.26 Neigh | 0.049624 | 0.049624 | 0.049624 | 0.0 | 12.88 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 3.61 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.11 Other | | 0.0351 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716721 -389.04578 -389.04578 -462.96472 -296.07727 -184.48083 -908.33607 -389.04578 0 716800 -389.05872 -389.05872 -39.116538 -56.235746 -22.212838 -38.90103 -389.05872 0 716900 -389.05902 -389.05902 -0.046801047 6.1375111 -3.265873 -3.0120412 -389.05902 0 717000 -389.05904 -389.05904 3.6224538 2.9347871 2.7832261 5.1493482 -389.05904 0 717100 -389.05904 -389.05904 0.16046728 0.11904 -0.27739431 0.63975617 -389.05904 0 717200 -389.05904 -389.05904 0.32850798 0.20137221 0.3668001 0.41735162 -389.05904 0 717300 -389.05904 -389.05904 0.020426785 0.083473004 0.015621839 -0.037814487 -389.05904 0 717400 -389.05904 -389.05904 0.025311512 0.022298014 0.059926185 -0.0062896614 -389.05904 0 717500 -389.05904 -389.05904 0.0090856271 0.017974672 0.0047723576 0.0045098513 -389.05904 0 717600 -389.05904 -389.05904 -0.0040171184 -0.003904639 -0.0034961122 -0.0046506042 -389.05904 0 717700 -389.05904 -389.05904 8.6991983e-06 5.486628e-05 -0.00010112554 7.2356859e-05 -389.05904 0 717799 -389.05904 -389.05904 4.1509486e-07 8.1238586e-07 7.1272894e-07 -2.7983021e-07 -389.05904 0 Loop time of 0.795805 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 = -389.045775412 -389.059040708 -389.059040708 Force two-norm initial, final = 1.20107 1.11249e-08 Force max component initial, final = 1.08102 2.45277e-09 Final line search alpha, max atom move = 1 2.45277e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6457 | 0.6457 | 0.6457 | 0.0 | 81.14 Neigh | 0.045125 | 0.045125 | 0.045125 | 0.0 | 5.67 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 3.29 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.13 Other | | 0.07759 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 717799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717799 -389.1801 -389.1801 -324.5449 -115.92343 -90.921452 -766.78982 -389.1801 0 717800 -389.18039 -389.18039 192.38153 312.21067 320.54291 -55.608999 -389.18039 0 717900 -389.18899 -389.18899 5.832964 6.602293 5.5477119 5.3488872 -389.18899 0 718000 -389.18906 -389.18906 -1.9297945 0.065659234 -4.3083519 -1.5466909 -389.18906 0 718100 -389.18907 -389.18907 -0.79164693 -1.4772038 -0.7380668 -0.15967017 -389.18907 0 718200 -389.18907 -389.18907 -0.75643737 -1.9959539 -0.025676432 -0.24768182 -389.18907 0 718300 -389.18907 -389.18907 -0.48696197 -1.258151 -0.26119865 0.05846374 -389.18907 0 718400 -389.18907 -389.18907 -0.096476528 -0.075749666 -0.1102504 -0.10342951 -389.18907 0 718500 -389.18907 -389.18907 -0.15444605 0.09197284 -0.16696651 -0.38834449 -389.18907 0 718600 -389.18907 -389.18907 0.0038707259 0.0035131042 0.0033150217 0.0047840518 -389.18907 0 718700 -389.18907 -389.18907 0.00097894459 0.001030396 0.0016972275 0.00020921035 -389.18907 0 718800 -389.18907 -389.18907 1.6665192e-06 -4.7128277e-06 6.1042961e-06 3.6080891e-06 -389.18907 0 718900 -389.18907 -389.18907 1.2211899e-06 1.7052729e-06 6.2223613e-07 1.3360606e-06 -389.18907 0 718986 -389.18907 -389.18907 -5.8852181e-08 -3.4199105e-08 -5.2758273e-08 -8.9599163e-08 -389.18907 0 Loop time of 0.878696 on 1 procs for 1187 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180096289 -389.189066642 -389.189066642 Force two-norm initial, final = 0.976429 1.30696e-10 Force max component initial, final = 0.911716 1.06557e-10 Final line search alpha, max atom move = 1 1.06557e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72453 | 0.72453 | 0.72453 | 0.0 | 82.46 Neigh | 0.037087 | 0.037087 | 0.037087 | 0.0 | 4.22 Comm | 0.027971 | 0.027971 | 0.027971 | 0.0 | 3.18 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.20 Other | | 0.08717 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 718986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718986 -389.30366 -389.30366 -251.68748 -62.085543 -55.905419 -637.07147 -389.30366 0 719000 -389.30953 -389.30953 -20.617543 -37.545694 -39.028203 14.72127 -389.30953 0 719100 -389.31057 -389.31057 2.2293761 -8.9866123 14.378227 1.2965137 -389.31057 0 719200 -389.31066 -389.31066 1.0989971 1.4491565 1.0825132 0.7653217 -389.31066 0 719300 -389.31066 -389.31066 0.34235578 -0.36493572 0.91367218 0.47833088 -389.31066 0 719400 -389.31066 -389.31066 0.026092352 -0.014820907 0.023602829 0.069495135 -389.31066 0 719500 -389.31066 -389.31066 -0.037722219 -0.072938825 0.083221849 -0.12344968 -389.31066 0 719600 -389.31066 -389.31066 -0.01042076 -0.0038394019 -0.014704702 -0.012718177 -389.31066 0 719700 -389.31066 -389.31066 -0.00084665609 0.0020142928 -0.0028156202 -0.0017386409 -389.31066 0 719800 -389.31066 -389.31066 -4.2187823e-05 -5.5774338e-05 -4.7002777e-05 -2.3786356e-05 -389.31066 0 719830 -389.31066 -389.31066 -1.2103208e-05 3.6730968e-05 -4.7057755e-05 -2.5982835e-05 -389.31066 0 Loop time of 0.587986 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303664278 -389.310656972 -389.310656972 Force two-norm initial, final = 0.812975 7.80325e-08 Force max component initial, final = 0.757058 5.58967e-08 Final line search alpha, max atom move = 1 5.58967e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4816 | 0.4816 | 0.4816 | 0.0 | 81.91 Neigh | 0.03044 | 0.03044 | 0.03044 | 0.0 | 5.18 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 3.22 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.13 Other | | 0.05608 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719830 -389.4137 -389.4137 -226.41246 -81.356659 -77.265951 -520.61478 -389.4137 0 719900 -389.41873 -389.41873 41.915648 35.529205 32.929555 57.288182 -389.41873 0 720000 -389.41883 -389.41883 0.20503879 0.062695626 -0.0239146 0.57633536 -389.41883 0 720100 -389.41883 -389.41883 0.044970422 -0.77834821 0.79519644 0.11806304 -389.41883 0 720200 -389.41883 -389.41883 -0.029834207 -0.033628985 -0.037652864 -0.018220772 -389.41883 0 720300 -389.41883 -389.41883 0.0070174859 0.014954501 -0.0204666 0.026564556 -389.41883 0 720400 -389.41883 -389.41883 0.0016975401 0.0015339621 0.0019586857 0.0015999724 -389.41883 0 720500 -389.41883 -389.41883 3.1017659e-06 1.310055e-05 -3.7042249e-07 -3.42483e-06 -389.41883 0 720600 -389.41883 -389.41883 -1.8213585e-07 -5.917676e-06 8.0883775e-06 -2.7171091e-06 -389.41883 0 720700 -389.41883 -389.41883 -1.1127911e-09 -1.340577e-08 -2.4940241e-08 3.5007638e-08 -389.41883 0 720789 -389.41883 -389.41883 1.9907818e-10 -1.1634727e-10 4.7354726e-10 2.4003455e-10 -389.41883 0 Loop time of 0.68679 on 1 procs for 959 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413696432 -389.418832967 -389.418832967 Force two-norm initial, final = 0.678321 3.47999e-12 Force max component initial, final = 0.618392 9.32431e-13 Final line search alpha, max atom move = 1 9.32431e-13 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55257 | 0.55257 | 0.55257 | 0.0 | 80.46 Neigh | 0.046026 | 0.046026 | 0.046026 | 0.0 | 6.70 Comm | 0.022588 | 0.022588 | 0.022588 | 0.0 | 3.29 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.13 Other | | 0.06459 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 138 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 : 720789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720789 -389.50192 -389.50192 -91.498633 53.065137 -13.633702 -313.92734 -389.50192 0 720800 -389.50395 -389.50395 62.679631 64.842601 30.701498 92.494793 -389.50395 0 720900 -389.50425 -389.50425 2.522579 9.755974 -2.3956151 0.20737797 -389.50425 0 721000 -389.50426 -389.50426 1.2921904 0.019281868 1.6200013 2.2372881 -389.50426 0 721100 -389.50426 -389.50426 1.5081922 3.6005193 2.6687056 -1.7446482 -389.50426 0 721200 -389.50427 -389.50427 -0.089786849 0.031430461 -0.15571214 -0.14507887 -389.50427 0 721285 -389.50427 -389.50427 0.00066991432 0.0022902819 -0.00053135345 0.00025081456 -389.50427 0 Loop time of 0.377973 on 1 procs for 496 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 = -389.501920283 -389.504265665 -389.504265665 Force two-norm initial, final = 0.415694 6.71365e-06 Force max component initial, final = 0.372746 2.71834e-06 Final line search alpha, max atom move = 1 2.71834e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30482 | 0.30482 | 0.30482 | 0.0 | 80.65 Neigh | 0.024051 | 0.024051 | 0.024051 | 0.0 | 6.36 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 3.32 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.12 Other | | 0.03598 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721285 -389.5578 -389.5578 -46.968378 87.055451 39.717447 -267.67803 -389.5578 0 721300 -389.55864 -389.55864 -106.3791 -83.461381 -152.46046 -83.21546 -389.55864 0 721400 -389.5588 -389.5588 1.8511352 2.3314529 1.5220794 1.6998733 -389.5588 0 721500 -389.5588 -389.5588 0.04104386 0.030138645 0.046482788 0.046510148 -389.5588 0 721600 -389.5588 -389.5588 0.11393827 0.072284189 0.19632853 0.073202074 -389.5588 0 721700 -389.5588 -389.5588 -0.17021581 -0.23314917 -0.030628941 -0.24686933 -389.5588 0 721800 -389.5588 -389.5588 -5.9328442e-05 -4.819389e-05 -0.00027200412 0.00014221268 -389.5588 0 721900 -389.5588 -389.5588 -1.7103488e-06 -3.6029023e-06 1.0068636e-05 -1.159678e-05 -389.5588 0 721905 -389.5588 -389.5588 2.662658e-06 6.3778759e-05 -3.7926578e-05 -1.7864207e-05 -389.5588 0 Loop time of 0.498774 on 1 procs for 620 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.55780279 -389.558799917 -389.558799917 Force two-norm initial, final = 0.351384 9.72196e-08 Force max component initial, final = 0.317778 7.5694e-08 Final line search alpha, max atom move = 1 7.5694e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41467 | 0.41467 | 0.41467 | 0.0 | 83.14 Neigh | 0.015278 | 0.015278 | 0.015278 | 0.0 | 3.06 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.05213 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 721905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721905 -389.5794 -389.5794 6.6867984 49.904929 71.475897 -101.32043 -389.5794 0 722000 -389.57949 -389.57949 -0.37269121 -0.028576265 -0.74015515 -0.3493422 -389.57949 0 722100 -389.57949 -389.57949 -0.041588102 -0.031968356 -0.017484831 -0.075311119 -389.57949 0 722200 -389.57949 -389.57949 -0.081335738 -0.1832829 -0.083006834 0.022282515 -389.57949 0 722300 -389.57949 -389.57949 -0.0018213769 0.018412538 -0.048726323 0.024849654 -389.57949 0 722400 -389.57949 -389.57949 -0.0063469295 -0.0061377517 -0.0072655706 -0.005637466 -389.57949 0 722500 -389.57949 -389.57949 0.0005166245 0.0030744358 -0.0034245857 0.0019000235 -389.57949 0 722600 -389.57949 -389.57949 0.011134957 0.012530481 0.011031276 0.0098431132 -389.57949 0 722700 -389.57949 -389.57949 -7.6712904e-07 -3.4687907e-05 -1.6401501e-05 4.8788021e-05 -389.57949 0 722800 -389.57949 -389.57949 -6.8174844e-09 -1.784752e-07 6.4271407e-08 9.3751345e-08 -389.57949 0 722900 -389.57949 -389.57949 -2.9416365e-09 7.0773831e-09 2.8842796e-09 -1.8786572e-08 -389.57949 0 722982 -389.57949 -389.57949 1.2583451e-09 2.0899319e-09 5.7530338e-10 1.1098001e-09 -389.57949 0 Loop time of 0.885421 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.579404897 -389.579486256 -389.579486256 Force two-norm initial, final = 0.159852 4.49883e-12 Force max component initial, final = 0.120275 2.48073e-12 Final line search alpha, max atom move = 1 2.48073e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75091 | 0.75091 | 0.75091 | 0.0 | 84.81 Neigh | 0.0079579 | 0.0079579 | 0.0079579 | 0.0 | 0.90 Comm | 0.027934 | 0.027934 | 0.027934 | 0.0 | 3.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.14 Other | | 0.0972 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 722982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722982 -389.57163 -389.57163 82.151987 20.102961 101.69476 124.65824 -389.57163 0 723000 -389.57186 -389.57186 -1.5037618 -8.1936583 3.2680532 0.41431985 -389.57186 0 723100 -389.57188 -389.57188 -1.3912511 -1.759721 -1.0029273 -1.4111052 -389.57188 0 723200 -389.57188 -389.57188 -0.27156533 -0.66083265 -0.65997998 0.50611666 -389.57188 0 723300 -389.57188 -389.57188 -0.15339152 -0.031541811 -0.033325932 -0.39530683 -389.57188 0 723400 -389.57188 -389.57188 0.014941614 0.043886912 -0.075810879 0.076748808 -389.57188 0 723430 -389.57188 -389.57188 0.0080711171 -0.023499882 0.017503764 0.030209469 -389.57188 0 Loop time of 0.37744 on 1 procs for 448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571626835 -389.571877036 -389.571877036 Force two-norm initial, final = 0.200063 5.02176e-05 Force max component initial, final = 0.147978 3.58615e-05 Final line search alpha, max atom move = 1 3.58615e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3149 | 0.3149 | 0.3149 | 0.0 | 83.43 Neigh | 0.0092187 | 0.0092187 | 0.0092187 | 0.0 | 2.44 Comm | 0.01217 | 0.01217 | 0.01217 | 0.0 | 3.22 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.04056 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723430 -389.5411 -389.5411 96.156476 -11.529856 86.617259 213.38203 -389.5411 0 723500 -389.5418 -389.5418 -8.0718824 -7.9235861 -12.035195 -4.2568657 -389.5418 0 723600 -389.54182 -389.54182 -0.078443912 0.70907213 -0.35318274 -0.59122112 -389.54182 0 723700 -389.54182 -389.54182 0.14509231 0.1204354 0.20071481 0.11412671 -389.54182 0 723800 -389.54182 -389.54182 -0.21286725 -0.19108911 -0.24210071 -0.20541194 -389.54182 0 723896 -389.54182 -389.54182 -0.00063405974 -0.00037035264 -0.00053289694 -0.00099892965 -389.54182 0 Loop time of 0.394385 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 = -389.541099836 -389.541816032 -389.541816032 Force two-norm initial, final = 0.288134 3.48908e-06 Force max component initial, final = 0.253325 1.18583e-06 Final line search alpha, max atom move = 1 1.18583e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32437 | 0.32437 | 0.32437 | 0.0 | 82.25 Neigh | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.65 Comm | 0.013002 | 0.013002 | 0.013002 | 0.0 | 3.30 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.04202 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 723896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723896 -389.49603 -389.49603 41.907115 -82.761683 38.0812 170.40183 -389.49603 0 723900 -389.4962 -389.4962 -145.21875 -304.72815 -176.07496 45.146874 -389.4962 0 724000 -389.49671 -389.49671 -0.38035084 -0.94714037 0.25244209 -0.44635422 -389.49671 0 724100 -389.49671 -389.49671 0.05373947 -0.022404187 0.10038645 0.08323615 -389.49671 0 724200 -389.49671 -389.49671 -0.0017029 -0.014687736 0.022917636 -0.013338601 -389.49671 0 724300 -389.49671 -389.49671 -0.00022204101 -8.0275625e-05 -0.000120046 -0.00046580141 -389.49671 0 724400 -389.49671 -389.49671 -3.5446007e-07 -2.6471775e-07 -2.7498695e-07 -5.2367552e-07 -389.49671 0 724500 -389.49671 -389.49671 2.148719e-08 2.4154584e-08 2.1464776e-08 1.884221e-08 -389.49671 0 724587 -389.49671 -389.49671 -1.34216e-08 -1.9874681e-08 -1.9754128e-08 -6.3599111e-10 -389.49671 0 Loop time of 0.587269 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496030232 -389.496706746 -389.496706746 Force two-norm initial, final = 0.248726 3.44818e-11 Force max component initial, final = 0.202327 2.36031e-11 Final line search alpha, max atom move = 1 2.36031e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48444 | 0.48444 | 0.48444 | 0.0 | 82.49 Neigh | 0.021138 | 0.021138 | 0.021138 | 0.0 | 3.60 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 3.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.13 Other | | 0.06197 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 724587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724587 -389.44414 -389.44414 41.967042 -117.19408 33.113513 209.98169 -389.44414 0 724600 -389.44482 -389.44482 1.4789939 -2.4875967 -0.47153089 7.3961093 -389.44482 0 724700 -389.44493 -389.44493 11.699263 15.330929 3.3549864 16.411873 -389.44493 0 724800 -389.44494 -389.44494 0.62834872 0.60930841 0.62555728 0.65018048 -389.44494 0 724900 -389.44494 -389.44494 0.044661591 0.042646779 0.046055268 0.045282727 -389.44494 0 725000 -389.44494 -389.44494 0.047684383 0.057019915 0.048393188 0.037640046 -389.44494 0 725100 -389.44494 -389.44494 0.012179822 -0.0015933888 0.014585768 0.023547087 -389.44494 0 725200 -389.44494 -389.44494 -0.0035486937 -0.0042240173 -0.0040677276 -0.0023543363 -389.44494 0 725300 -389.44494 -389.44494 -9.5419597e-05 -9.1698706e-05 -9.5704034e-05 -9.8856052e-05 -389.44494 0 725400 -389.44494 -389.44494 -4.6983465e-05 -6.9616812e-05 -4.1175093e-05 -3.015849e-05 -389.44494 0 725480 -389.44494 -389.44494 2.5958102e-08 2.1757545e-08 2.9960044e-08 2.6156716e-08 -389.44494 0 Loop time of 0.78671 on 1 procs for 893 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444135669 -389.444938106 -389.444938106 Force two-norm initial, final = 0.305872 9.91278e-11 Force max component initial, final = 0.249341 3.55788e-11 Final line search alpha, max atom move = 1 3.55788e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65025 | 0.65025 | 0.65025 | 0.0 | 82.65 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 3.27 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 3.24 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.14 Other | | 0.08396 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 725480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725480 -389.39234 -389.39234 16.21473 -170.4554 22.948236 196.15135 -389.39234 0 725500 -389.39291 -389.39291 11.213282 -0.18348499 -18.159699 51.98303 -389.39291 0 725600 -389.39296 -389.39296 -6.0955754 -4.4116688 -6.1130996 -7.7619578 -389.39296 0 725700 -389.39296 -389.39296 -0.15142844 -0.26097565 -0.086727082 -0.1065826 -389.39296 0 725800 -389.39296 -389.39296 -0.022410594 -0.0064520277 -0.024132898 -0.036646855 -389.39296 0 725838 -389.39296 -389.39296 -0.043865563 -0.11849351 0.017304062 -0.030407239 -389.39296 0 Loop time of 0.313447 on 1 procs for 358 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 = -389.392344013 -389.392960114 -389.392960114 Force two-norm initial, final = 0.321941 0.000147131 Force max component initial, final = 0.232936 0.000140749 Final line search alpha, max atom move = 1 0.000140749 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25273 | 0.25273 | 0.25273 | 0.0 | 80.63 Neigh | 0.017641 | 0.017641 | 0.017641 | 0.0 | 5.63 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 3.31 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.12 Other | | 0.03224 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 725838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725838 -389.34535 -389.34535 30.631424 -121.05259 19.211036 193.73583 -389.34535 0 725900 -389.34584 -389.34584 -20.583159 -39.48153 -17.960945 -4.3070034 -389.34584 0 726000 -389.34586 -389.34586 -0.16822903 -0.48596048 0.12005153 -0.13877813 -389.34586 0 726100 -389.34586 -389.34586 -0.31158487 -0.21863648 -0.055896351 -0.66022177 -389.34586 0 726200 -389.34586 -389.34586 0.12160744 0.11875404 0.1292886 0.11677969 -389.34586 0 726300 -389.34586 -389.34586 0.00015756015 -0.0064174286 -0.0020066907 0.0088967998 -389.34586 0 726400 -389.34586 -389.34586 -2.3897284e-06 -1.5941767e-05 -1.0931402e-05 1.9703983e-05 -389.34586 0 726500 -389.34586 -389.34586 -4.6080372e-08 5.1589494e-08 6.0362057e-07 -7.9345118e-07 -389.34586 0 726600 -389.34586 -389.34586 2.1166933e-08 -1.9333822e-10 -8.5440775e-08 1.4913491e-07 -389.34586 0 726603 -389.34586 -389.34586 -1.4378961e-08 1.1305753e-07 1.3431051e-09 -1.5753752e-07 -389.34586 0 Loop time of 0.606978 on 1 procs for 765 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345352484 -389.345857608 -389.345857608 Force two-norm initial, final = 0.283291 2.40696e-10 Force max component initial, final = 0.230077 1.87058e-10 Final line search alpha, max atom move = 1 1.87058e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4918 | 0.4918 | 0.4918 | 0.0 | 81.02 Neigh | 0.024442 | 0.024442 | 0.024442 | 0.0 | 4.03 Comm | 0.021186 | 0.021186 | 0.021186 | 0.0 | 3.49 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.14 Other | | 0.0685 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9723 ave 9723 max 9723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9723 Ave neighs/atom = 83.819 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 : 726603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726603 -389.30694 -389.30694 99.482114 34.539271 34.017761 229.88931 -389.30694 0 726700 -389.30752 -389.30752 -2.2528542 -4.5548285 2.7400219 -4.9437559 -389.30752 0 726800 -389.30753 -389.30753 0.24979609 -0.024977163 0.56503356 0.20933185 -389.30753 0 726900 -389.30753 -389.30753 0.028301028 0.034022956 0.078638584 -0.027758456 -389.30753 0 727000 -389.30753 -389.30753 -0.0037043198 -0.013229057 -0.0080579527 0.01017405 -389.30753 0 727094 -389.30753 -389.30753 -0.00025865631 -0.0010919401 0.0012286386 -0.00091266747 -389.30753 0 Loop time of 0.428973 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306940407 -389.307527518 -389.307527518 Force two-norm initial, final = 0.290624 2.68306e-06 Force max component initial, final = 0.273028 1.45954e-06 Final line search alpha, max atom move = 1 1.45954e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34934 | 0.34934 | 0.34934 | 0.0 | 81.44 Neigh | 0.020143 | 0.020143 | 0.020143 | 0.0 | 4.70 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 3.30 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.13 Other | | 0.04469 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 727094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727094 -389.28004 -389.28004 87.327803 46.429244 18.898868 196.6553 -389.28004 0 727100 -389.28027 -389.28027 -87.179758 -111.1468 -134.26977 -16.122696 -389.28027 0 727200 -389.28041 -389.28041 3.7752525 2.4998128 3.5431928 5.2827519 -389.28041 0 727300 -389.28041 -389.28041 0.041108052 0.014199701 0.031272593 0.077851862 -389.28041 0 727400 -389.28041 -389.28041 0.084113654 0.08497046 0.16201762 0.0053528831 -389.28041 0 727500 -389.28041 -389.28041 -0.11861089 0.16434924 -0.27824292 -0.241939 -389.28041 0 727600 -389.28041 -389.28041 0.032885522 0.013486913 0.038242073 0.046927581 -389.28041 0 727700 -389.28041 -389.28041 -0.01957675 0.0084849174 -0.023381008 -0.043834159 -389.28041 0 727800 -389.28041 -389.28041 0.0075784894 -0.006271129 0.015666343 0.013340254 -389.28041 0 727900 -389.28041 -389.28041 -0.016020612 -0.016600409 -0.015374392 -0.016087034 -389.28041 0 728000 -389.28041 -389.28041 -8.5925826e-08 1.9624751e-05 -1.1310473e-05 -8.5720556e-06 -389.28041 0 728100 -389.28041 -389.28041 9.4779036e-06 6.8946735e-06 5.6844603e-06 1.5854577e-05 -389.28041 0 728198 -389.28041 -389.28041 -9.254499e-08 -4.052919e-08 1.1485753e-07 -3.5196331e-07 -389.28041 0 Loop time of 0.916626 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280043037 -389.280408648 -389.280408648 Force two-norm initial, final = 0.248796 4.47606e-10 Force max component initial, final = 0.233592 4.18052e-10 Final line search alpha, max atom move = 1 4.18052e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77131 | 0.77131 | 0.77131 | 0.0 | 84.15 Neigh | 0.014896 | 0.014896 | 0.014896 | 0.0 | 1.63 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 3.19 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.03 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.13 Other | | 0.09974 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 728198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728198 -389.26234 -389.26234 103.29857 137.10695 9.1122993 163.67647 -389.26234 0 728200 -389.26236 -389.26236 -9.3901764 -10.59121 -0.22588758 -17.353432 -389.26236 0 728300 -389.26256 -389.26256 0.052060961 -0.23791422 1.9470762 -1.5529791 -389.26256 0 728400 -389.26256 -389.26256 0.16052148 -0.0025704838 0.49289924 -0.0087643052 -389.26256 0 728500 -389.26256 -389.26256 0.18688696 0.26396032 0.10440498 0.19229558 -389.26256 0 728600 -389.26256 -389.26256 0.00019898345 -0.001243819 0.0020854051 -0.00024463583 -389.26256 0 728700 -389.26256 -389.26256 -3.643385e-05 -5.2024654e-06 -7.0968157e-05 -3.3130928e-05 -389.26256 0 728800 -389.26256 -389.26256 -2.4215595e-05 -2.6777571e-05 -2.216279e-05 -2.3706422e-05 -389.26256 0 728900 -389.26256 -389.26256 -6.901076e-08 -2.9514744e-07 1.3450615e-07 -4.6390988e-08 -389.26256 0 729000 -389.26256 -389.26256 1.3672145e-09 1.9832626e-09 9.0737521e-10 1.2110055e-09 -389.26256 0 729029 -389.26256 -389.26256 -2.97744e-08 -2.5529783e-08 -1.8492448e-08 -4.5300968e-08 -389.26256 0 Loop time of 0.696763 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 = -389.262340502 -389.262564472 -389.262564472 Force two-norm initial, final = 0.257551 6.63429e-11 Force max component initial, final = 0.194443 5.38176e-11 Final line search alpha, max atom move = 1 5.38176e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5867 | 0.5867 | 0.5867 | 0.0 | 84.20 Neigh | 0.010338 | 0.010338 | 0.010338 | 0.0 | 1.48 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 3.20 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.13 Other | | 0.07637 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 729029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729029 -389.25193 -389.25193 34.684024 5.0798153 -7.4587296 106.43099 -389.25193 0 729100 -389.25199 -389.25199 -1.4181215 -1.4877699 -3.1509372 0.38434246 -389.25199 0 729200 -389.25199 -389.25199 0.14904478 0.079100503 0.67389179 -0.30585796 -389.25199 0 729300 -389.25199 -389.25199 0.84912972 1.08336 0.46324708 1.0007821 -389.25199 0 729400 -389.25199 -389.25199 0.39015934 0.45393872 0.34731543 0.36922386 -389.25199 0 729500 -389.25199 -389.25199 -0.014526781 -0.013939312 -0.015417467 -0.014223563 -389.25199 0 729600 -389.25199 -389.25199 4.8234139e-05 6.7505432e-05 6.7755298e-05 9.4416876e-06 -389.25199 0 729700 -389.25199 -389.25199 -1.1716684e-08 -2.7225109e-08 -1.0914986e-07 1.0122492e-07 -389.25199 0 729800 -389.25199 -389.25199 -1.5053094e-08 -1.086226e-07 -5.1665348e-08 1.1512867e-07 -389.25199 0 729867 -389.25199 -389.25199 2.3551911e-08 2.7859864e-08 1.8791364e-08 2.4004505e-08 -389.25199 0 Loop time of 0.695261 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 = -389.251927607 -389.251987882 -389.251987882 Force two-norm initial, final = 0.127823 5.48406e-11 Force max component initial, final = 0.126454 3.31031e-11 Final line search alpha, max atom move = 1 3.31031e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5819 | 0.5819 | 0.5819 | 0.0 | 83.70 Neigh | 0.013748 | 0.013748 | 0.013748 | 0.0 | 1.98 Comm | 0.022608 | 0.022608 | 0.022608 | 0.0 | 3.25 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.13 Other | | 0.07591 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 729867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729867 -389.24686 -389.24686 -29.482041 -129.85539 -23.575989 64.98525 -389.24686 0 729900 -389.24691 -389.24691 -4.7046993 -3.2731877 -4.098957 -6.7419534 -389.24691 0 730000 -389.24691 -389.24691 -1.966988 -0.99453422 -2.2314243 -2.6750055 -389.24691 0 730100 -389.24692 -389.24692 -0.84745784 -0.74195272 -0.43814233 -1.3622785 -389.24692 0 730200 -389.24692 -389.24692 -0.77687131 -0.42173398 -1.3805763 -0.52830363 -389.24692 0 730300 -389.24692 -389.24692 -0.048235431 -0.052529677 -0.047833485 -0.044343133 -389.24692 0 730368 -389.24692 -389.24692 -0.0089385888 -0.011493379 -0.0078632675 -0.0074591198 -389.24692 0 Loop time of 0.412638 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246864789 -389.24691638 -389.24691638 Force two-norm initial, final = 0.175925 2.50907e-05 Force max component initial, final = 0.154293 1.36581e-05 Final line search alpha, max atom move = 1 1.36581e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34958 | 0.34958 | 0.34958 | 0.0 | 84.72 Neigh | 0.0036528 | 0.0036528 | 0.0036528 | 0.0 | 0.89 Comm | 0.013162 | 0.013162 | 0.013162 | 0.0 | 3.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.13 Other | | 0.04559 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 730368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730368 -389.25149 -389.25149 9.4783369 -23.700037 -16.938431 69.073479 -389.25149 0 730400 -389.25156 -389.25156 4.178684 6.387598 2.340833 3.8076209 -389.25156 0 730500 -389.25156 -389.25156 -0.26447693 -0.26386374 -0.44519793 -0.084369131 -389.25156 0 730600 -389.25156 -389.25156 -0.14669625 -0.48032089 0.16414578 -0.12391363 -389.25156 0 730700 -389.25156 -389.25156 -0.044079984 -0.12831632 -0.031885173 0.027961537 -389.25156 0 730800 -389.25156 -389.25156 0.0097496198 0.0087532921 0.010084666 0.010410901 -389.25156 0 730813 -389.25156 -389.25156 0.00034108553 0.0072076959 0.0083016382 -0.014486077 -389.25156 0 Loop time of 0.363751 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251487875 -389.251560861 -389.251560861 Force two-norm initial, final = 0.0946149 2.1716e-05 Force max component initial, final = 0.0820702 1.72103e-05 Final line search alpha, max atom move = 1 1.72103e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30574 | 0.30574 | 0.30574 | 0.0 | 84.05 Neigh | 0.0068727 | 0.0068727 | 0.0068727 | 0.0 | 1.89 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 3.21 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.0389 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 730813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730813 -389.26656 -389.26656 -33.644029 -93.525762 -38.666102 31.259777 -389.26656 0 730900 -389.26674 -389.26674 0.036804314 -0.065840133 0.133688 0.042565079 -389.26674 0 731000 -389.26674 -389.26674 -0.00029055186 0.00028800766 -0.00024745173 -0.00091221151 -389.26674 0 731100 -389.26674 -389.26674 -8.4197662e-06 -8.8546711e-06 -8.9588823e-05 7.3184196e-05 -389.26674 0 731200 -389.26674 -389.26674 -3.680632e-06 -3.6291237e-06 -3.867274e-06 -3.5454983e-06 -389.26674 0 731219 -389.26674 -389.26674 2.09572e-06 2.0229404e-06 1.9703802e-06 2.2938395e-06 -389.26674 0 Loop time of 0.343413 on 1 procs for 406 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 = -389.266562838 -389.266738285 -389.266738285 Force two-norm initial, final = 0.137171 4.99834e-09 Force max component initial, final = 0.111125 2.72512e-09 Final line search alpha, max atom move = 1 2.72512e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28822 | 0.28822 | 0.28822 | 0.0 | 83.93 Neigh | 0.0063796 | 0.0063796 | 0.0063796 | 0.0 | 1.86 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 3.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.13 Other | | 0.03727 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 731219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731219 -389.29256 -389.29256 46.739931 77.905524 -18.506853 80.821122 -389.29256 0 731300 -389.29271 -389.29271 1.5055335 2.4870734 2.5065546 -0.4770274 -389.29271 0 731400 -389.29272 -389.29272 -0.045437171 -0.44368244 -0.13390193 0.44127287 -389.29272 0 731500 -389.29272 -389.29272 -0.050944274 -0.18925114 -0.01677013 0.053188447 -389.29272 0 731600 -389.29272 -389.29272 0.0019723283 0.0020287541 0.0029423267 0.00094590405 -389.29272 0 731700 -389.29272 -389.29272 -0.00057910311 -0.00059139307 -0.00052536391 -0.00062055235 -389.29272 0 731800 -389.29272 -389.29272 7.5125064e-06 -0.00029609309 9.0424651e-05 0.00022820596 -389.29272 0 731900 -389.29272 -389.29272 4.7047965e-06 6.7518946e-06 6.9531108e-06 4.0938402e-07 -389.29272 0 731940 -389.29272 -389.29272 1.1431659e-08 1.4448958e-08 -2.2853892e-08 4.2699911e-08 -389.29272 0 Loop time of 0.597369 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292563782 -389.292716862 -389.292716862 Force two-norm initial, final = 0.143641 7.43305e-10 Force max component initial, final = 0.0960263 2.39225e-10 Final line search alpha, max atom move = 1 2.39225e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50776 | 0.50776 | 0.50776 | 0.0 | 85.00 Neigh | 0.00442 | 0.00442 | 0.00442 | 0.0 | 0.74 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 3.13 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.13 Other | | 0.06553 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 731940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731940 -389.32596 -389.32596 90.060051 149.92323 -5.5395712 125.7965 -389.32596 0 732000 -389.32616 -389.32616 3.9645966 4.6463448 3.2077826 4.0396624 -389.32616 0 732100 -389.32616 -389.32616 0.60216866 0.6354659 0.53854909 0.63249097 -389.32616 0 732200 -389.32616 -389.32616 0.055511104 0.15600723 0.065987076 -0.055460989 -389.32616 0 732300 -389.32616 -389.32616 0.0012218271 0.00046842543 0.0092172893 -0.0060202335 -389.32616 0 732377 -389.32616 -389.32616 0.00069164385 0.0021354804 0.00058546373 -0.0006460126 -389.32616 0 Loop time of 0.33123 on 1 procs for 437 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 = -389.325959383 -389.326163323 -389.326163323 Force two-norm initial, final = 0.237942 7.62123e-06 Force max component initial, final = 0.17814 2.53742e-06 Final line search alpha, max atom move = 1 2.53742e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27465 | 0.27465 | 0.27465 | 0.0 | 82.92 Neigh | 0.012051 | 0.012051 | 0.012051 | 0.0 | 3.64 Comm | 0.010746 | 0.010746 | 0.010746 | 0.0 | 3.24 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.13 Other | | 0.03329 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 732377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732377 -389.36223 -389.36223 63.299672 113.89438 -7.0687692 83.073404 -389.36223 0 732400 -389.36244 -389.36244 12.308927 14.619976 10.140896 12.165909 -389.36244 0 732500 -389.36245 -389.36245 0.024076009 0.013963115 0.055684765 0.0025801475 -389.36245 0 732600 -389.36245 -389.36245 0.083654842 0.080172779 0.071203624 0.099588122 -389.36245 0 732700 -389.36245 -389.36245 -0.017634926 0.024763327 -0.02019175 -0.057476356 -389.36245 0 732800 -389.36245 -389.36245 -0.0029701769 -0.0032783542 -0.0026712161 -0.0029609604 -389.36245 0 732900 -389.36245 -389.36245 -0.0001054083 -0.00015702894 -5.4333795e-05 -0.00010486215 -389.36245 0 732910 -389.36245 -389.36245 -8.7765434e-07 -5.4579271e-07 -1.4888787e-06 -5.9829161e-07 -389.36245 0 Loop time of 0.347587 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362228125 -389.362446818 -389.362446818 Force two-norm initial, final = 0.177385 7.98078e-09 Force max component initial, final = 0.135347 1.82215e-09 Final line search alpha, max atom move = 1 1.82215e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29674 | 0.29674 | 0.29674 | 0.0 | 85.37 Neigh | 0.0053952 | 0.0053952 | 0.0053952 | 0.0 | 1.55 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 3.05 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.13 Other | | 0.03427 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 732910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732910 -389.39615 -389.39615 -111.96224 -32.942817 -34.025035 -268.91887 -389.39615 0 733000 -389.39714 -389.39714 -1.913269 -2.5423917 -0.68334581 -2.5140696 -389.39714 0 733100 -389.39715 -389.39715 -1.3055356 -1.0439904 -1.1838051 -1.6888112 -389.39715 0 733200 -389.39715 -389.39715 -1.2122779 -0.68735847 -1.0250225 -1.9244527 -389.39715 0 733300 -389.39715 -389.39715 -0.072923577 -0.069710943 -0.10360036 -0.045459434 -389.39715 0 733400 -389.39715 -389.39715 -0.031517482 -0.038064559 -0.049251807 -0.007236079 -389.39715 0 733500 -389.39715 -389.39715 -0.014339477 -0.011618465 0.01692359 -0.048323555 -389.39715 0 733600 -389.39715 -389.39715 -0.0062984742 0.0058327577 -0.031919381 0.007191201 -389.39715 0 733612 -389.39715 -389.39715 -0.0035933522 -0.00098542645 0.0028620599 -0.01265669 -389.39715 0 Loop time of 0.490194 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396145515 -389.397154667 -389.397154667 Force two-norm initial, final = 0.334391 1.85932e-05 Force max component initial, final = 0.319597 1.50441e-05 Final line search alpha, max atom move = 1 1.50441e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40496 | 0.40496 | 0.40496 | 0.0 | 82.61 Neigh | 0.020192 | 0.020192 | 0.020192 | 0.0 | 4.12 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 3.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.13 Other | | 0.04846 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 733612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733612 -389.42558 -389.42558 -86.802889 -37.566288 -27.683756 -195.15862 -389.42558 0 733700 -389.42616 -389.42616 -1.1418389 -2.0794049 -0.73677744 -0.60933431 -389.42616 0 733800 -389.42616 -389.42616 -0.2795778 -0.20348194 -0.20832892 -0.42692253 -389.42616 0 733900 -389.42616 -389.42616 0.17065396 0.11123703 0.069319146 0.3314057 -389.42616 0 734000 -389.42616 -389.42616 -0.039284436 0.12403311 -0.14600781 -0.095878608 -389.42616 0 734100 -389.42616 -389.42616 -0.00062199113 -0.032258626 0.014330479 0.016062174 -389.42616 0 734200 -389.42616 -389.42616 0.00096833582 0.00095279057 0.0011636346 0.00078858227 -389.42616 0 734300 -389.42616 -389.42616 4.1063873e-07 1.5909879e-07 4.8121801e-06 -3.7393627e-06 -389.42616 0 734400 -389.42616 -389.42616 1.2679343e-07 8.4213781e-08 1.3309245e-07 1.6307405e-07 -389.42616 0 734416 -389.42616 -389.42616 2.5201268e-08 2.816057e-08 2.1569707e-08 2.5873529e-08 -389.42616 0 Loop time of 0.569519 on 1 procs for 804 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 = -389.425578225 -389.426160973 -389.426160973 Force two-norm initial, final = 0.24663 5.65978e-11 Force max component initial, final = 0.231884 3.34531e-11 Final line search alpha, max atom move = 1 3.34531e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47997 | 0.47997 | 0.47997 | 0.0 | 84.28 Neigh | 0.011243 | 0.011243 | 0.011243 | 0.0 | 1.97 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 3.16 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.13 Other | | 0.05938 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 734416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734416 -389.44189 -389.44189 -23.062351 -14.73601 -26.775914 -27.675129 -389.44189 0 734500 -389.44196 -389.44196 -0.31219169 -0.019855475 -0.41497846 -0.50174113 -389.44196 0 734600 -389.44196 -389.44196 -0.17435974 -0.18239576 -0.088916343 -0.25176713 -389.44196 0 734700 -389.44196 -389.44196 -0.2443136 -0.42537938 -0.042952043 -0.26460939 -389.44196 0 734800 -389.44196 -389.44196 -0.014028811 0.0057718543 -0.028649753 -0.019208533 -389.44196 0 734900 -389.44196 -389.44196 -0.0088316855 -0.01175697 -0.0082193945 -0.0065186921 -389.44196 0 734958 -389.44196 -389.44196 -0.0001604582 -9.2891016e-05 -0.0003017157 -8.6767885e-05 -389.44196 0 Loop time of 0.375962 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441890797 -389.441961052 -389.441961052 Force two-norm initial, final = 0.0568882 6.93841e-07 Force max component initial, final = 0.0328776 3.58424e-07 Final line search alpha, max atom move = 1 3.58424e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31875 | 0.31875 | 0.31875 | 0.0 | 84.78 Neigh | 0.004941 | 0.004941 | 0.004941 | 0.0 | 1.31 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 3.17 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.13 Other | | 0.03977 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 734958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734958 -389.44004 -389.44004 -69.85391 -63.210043 -50.605347 -95.74634 -389.44004 0 735000 -389.44013 -389.44013 9.9163285 7.852675 1.5032938 20.393017 -389.44013 0 735100 -389.44014 -389.44014 -0.31328166 -0.323916 -0.32705744 -0.28887154 -389.44014 0 735131 -389.44014 -389.44014 -0.033756806 -0.056187147 -0.068728324 0.023645052 -389.44014 0 Loop time of 0.136569 on 1 procs for 173 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440041727 -389.440144568 -389.440144568 Force two-norm initial, final = 0.150065 0.000139533 Force max component initial, final = 0.11374 8.16334e-05 Final line search alpha, max atom move = 1 8.16334e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099015 | 0.099015 | 0.099015 | 0.0 | 72.50 Neigh | 0.020448 | 0.020448 | 0.020448 | 0.0 | 14.97 Comm | 0.0050371 | 0.0050371 | 0.0050371 | 0.0 | 3.69 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.03 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.11 Other | | 0.01188 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735131 -389.41527 -389.41527 -117.14364 -135.10696 -45.263079 -171.0609 -389.41527 0 735200 -389.41542 -389.41542 -2.0940482 0.86338024 -2.6108084 -4.5347164 -389.41542 0 735300 -389.41543 -389.41543 2.1679066 0.12730127 4.45488 1.9215385 -389.41543 0 735400 -389.41544 -389.41544 0.67035622 0.1993377 0.66947745 1.1422535 -389.41544 0 735500 -389.41544 -389.41544 -0.14550605 -0.17989625 -0.050716039 -0.20590588 -389.41544 0 735600 -389.41544 -389.41544 0.0084846163 -0.026859501 0.0033902076 0.048923142 -389.41544 0 735700 -389.41544 -389.41544 0.00013215491 0.00012490793 -0.00024858662 0.00052014341 -389.41544 0 735709 -389.41544 -389.41544 -4.8290589e-05 -0.000106229 -7.3506732e-05 3.486396e-05 -389.41544 0 Loop time of 0.412989 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415266676 -389.415436084 -389.415436084 Force two-norm initial, final = 0.2663 5.42261e-07 Force max component initial, final = 0.203181 1.26164e-07 Final line search alpha, max atom move = 1 1.26164e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 84.26 Neigh | 0.0085678 | 0.0085678 | 0.0085678 | 0.0 | 2.07 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 3.19 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.13 Other | | 0.0426 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 735709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735709 -389.35932 -389.35932 54.259445 -10.360079 -4.2271386 177.36555 -389.35932 0 735800 -389.36055 -389.36055 5.3935127 -12.51429 21.804731 6.8900971 -389.36055 0 735900 -389.36055 -389.36055 -0.0011137626 -0.0029303959 -0.0054451595 0.0050342676 -389.36055 0 736000 -389.36055 -389.36055 -0.0018897053 0.05543878 -0.019963537 -0.041144359 -389.36055 0 736100 -389.36055 -389.36055 2.2121728e-07 3.5493734e-06 1.0607388e-06 -3.9464604e-06 -389.36055 0 736146 -389.36055 -389.36055 1.1138265e-09 -5.8328139e-08 1.1101628e-06 -1.0484931e-06 -389.36055 0 Loop time of 0.312241 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359319811 -389.360550648 -389.360550648 Force two-norm initial, final = 0.252987 6.03141e-09 Force max component initial, final = 0.210636 1.31846e-09 Final line search alpha, max atom move = 1 1.31846e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.256 | 0.256 | 0.256 | 0.0 | 81.99 Neigh | 0.014773 | 0.014773 | 0.014773 | 0.0 | 4.73 Comm | 0.010202 | 0.010202 | 0.010202 | 0.0 | 3.27 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.03081 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 736146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736146 -389.27558 -389.27558 215.58137 119.68433 50.011126 477.04866 -389.27558 0 736200 -389.27941 -389.27941 -0.68375777 -2.1103834 0.30714152 -0.24803147 -389.27941 0 736300 -389.27949 -389.27949 4.7455283 4.9244786 3.229251 6.0828552 -389.27949 0 736400 -389.27949 -389.27949 -0.074931929 -0.30390392 -0.0025808114 0.08168894 -389.27949 0 736500 -389.27949 -389.27949 -0.051288722 -0.061014796 -0.051143113 -0.041708256 -389.27949 0 736600 -389.27949 -389.27949 0.0075703575 0.002522452 0.007022012 0.013166609 -389.27949 0 736603 -389.27949 -389.27949 0.0096294386 0.0069879421 0.0079475469 0.013952827 -389.27949 0 Loop time of 0.313347 on 1 procs for 457 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 = -389.275578775 -389.279486363 -389.279486363 Force two-norm initial, final = 0.633184 2.13958e-05 Force max component initial, final = 0.566578 1.65705e-05 Final line search alpha, max atom move = 1 1.65705e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25487 | 0.25487 | 0.25487 | 0.0 | 81.34 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 5.55 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 3.34 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.03012 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 736603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736603 -389.17443 -389.17443 318.15167 182.03405 79.554274 692.8667 -389.17443 0 736700 -389.18106 -389.18106 -9.5079744 -7.8246772 -12.252265 -8.446981 -389.18106 0 736800 -389.18111 -389.18111 -0.58653588 -0.56927752 -0.60232813 -0.58800199 -389.18111 0 736900 -389.18111 -389.18111 -0.008747604 0.16158756 -0.058677594 -0.12915277 -389.18111 0 737000 -389.18111 -389.18111 0.0082435921 -0.0046897274 -0.018363493 0.047783997 -389.18111 0 737100 -389.18111 -389.18111 -0.037206071 -0.035973525 -0.042394208 -0.033250481 -389.18111 0 737142 -389.18111 -389.18111 -0.00207618 -9.0589584e-05 -0.0030109337 -0.0031270168 -389.18111 0 Loop time of 0.393673 on 1 procs for 539 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174433582 -389.181113263 -389.181113263 Force two-norm initial, final = 0.908104 1.39903e-05 Force max component initial, final = 0.823141 3.71463e-06 Final line search alpha, max atom move = 1 3.71463e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3095 | 0.3095 | 0.3095 | 0.0 | 78.62 Neigh | 0.032818 | 0.032818 | 0.032818 | 0.0 | 8.34 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 3.43 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.12 Other | | 0.03729 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 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 : 737142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737142 -389.06217 -389.06217 334.41831 133.79681 71.097933 798.36019 -389.06217 0 737200 -389.07026 -389.07026 -0.22542557 -0.54004035 0.52517094 -0.66140731 -389.07026 0 737300 -389.07054 -389.07054 4.6233273 1.8807803 3.6863381 8.3028635 -389.07054 0 737400 -389.07055 -389.07055 0.071957133 0.33026132 0.17479191 -0.28918183 -389.07055 0 737500 -389.07055 -389.07055 -0.19584137 -0.20227328 -0.21700827 -0.16824257 -389.07055 0 737600 -389.07055 -389.07055 -0.0013603877 -0.0051556496 0.0044664116 -0.0033919251 -389.07055 0 737700 -389.07055 -389.07055 -1.1835144e-07 0.00029674574 -0.00055596158 0.00025886078 -389.07055 0 737800 -389.07055 -389.07055 1.374756e-05 1.4280691e-05 1.5172586e-05 1.1789403e-05 -389.07055 0 737900 -389.07055 -389.07055 8.490272e-09 1.7069761e-07 3.4176137e-07 -4.8698816e-07 -389.07055 0 737994 -389.07055 -389.07055 3.2863549e-08 2.9390689e-08 2.430211e-08 4.4897847e-08 -389.07055 0 Loop time of 0.594056 on 1 procs for 852 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 = -389.062170484 -389.070552936 -389.070552936 Force two-norm initial, final = 1.01938 7.62239e-11 Force max component initial, final = 0.948885 5.33542e-11 Final line search alpha, max atom move = 1 5.33542e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 80.27 Neigh | 0.039278 | 0.039278 | 0.039278 | 0.0 | 6.61 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 3.38 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.13 Other | | 0.05693 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 113 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737994 -388.94679 -388.94679 439.06042 243.61045 154.00722 919.56359 -388.94679 0 738000 -388.95368 -388.95368 -252.7518 -296.77106 -296.73726 -164.74707 -388.95368 0 738100 -388.95811 -388.95811 19.318776 37.979194 23.453348 -3.4762132 -388.95811 0 738200 -388.95822 -388.95822 -1.766645 -2.9201163 2.0487877 -4.4286065 -388.95822 0 738300 -388.95823 -388.95823 1.1763579 1.3242332 1.1271636 1.0776769 -388.95823 0 738400 -388.95823 -388.95823 0.22410677 0.3368032 0.24839076 0.087126351 -388.95823 0 738500 -388.95823 -388.95823 0.090722972 0.084747883 0.067790112 0.11963092 -388.95823 0 738600 -388.95823 -388.95823 0.090451903 0.11741918 0.1440148 0.0099217274 -388.95823 0 738700 -388.95823 -388.95823 -0.0051706139 0.01394585 -5.5953539e-05 -0.029401739 -388.95823 0 738800 -388.95823 -388.95823 -0.0021436558 -0.00075366335 -0.0019301232 -0.0037471808 -388.95823 0 738900 -388.95823 -388.95823 -2.1252514e-05 -0.00043867718 0.00057341828 -0.00019849865 -388.95823 0 739000 -388.95823 -388.95823 -8.4155347e-07 -3.2588483e-07 -1.5808082e-07 -2.0406948e-06 -388.95823 0 739100 -388.95823 -388.95823 -8.3731647e-07 -9.9116473e-07 -6.3240847e-07 -8.8837622e-07 -388.95823 0 739200 -388.95823 -388.95823 -2.6867195e-09 2.4123922e-08 -1.4155357e-08 -1.8028724e-08 -388.95823 0 739226 -388.95823 -388.95823 -3.6105961e-09 -2.6628501e-09 -3.87718e-09 -4.2917584e-09 -388.95823 0 Loop time of 0.896114 on 1 procs for 1232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946793765 -388.95822592 -388.95822592 Force two-norm initial, final = 1.19838 8.72016e-12 Force max component initial, final = 1.09352 5.10337e-12 Final line search alpha, max atom move = 1 5.10337e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73199 | 0.73199 | 0.73199 | 0.0 | 81.68 Neigh | 0.043561 | 0.043561 | 0.043561 | 0.0 | 4.86 Comm | 0.029618 | 0.029618 | 0.029618 | 0.0 | 3.31 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.13 Other | | 0.08956 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739226 -388.84423 -388.84423 502.07986 386.11505 226.9016 893.22293 -388.84423 0 739300 -388.85551 -388.85551 9.3193041 19.10508 11.373038 -2.5202063 -388.85551 0 739400 -388.85576 -388.85576 6.0105531 10.12955 5.1900718 2.7120378 -388.85576 0 739500 -388.85576 -388.85576 0.040609403 0.078695287 0.0020842791 0.041048642 -388.85576 0 739600 -388.85576 -388.85576 0.039867891 -0.14799914 0.1864777 0.08112511 -388.85576 0 739700 -388.85576 -388.85576 0.0070877601 0.0097735249 0.00554308 0.0059466755 -388.85576 0 739800 -388.85576 -388.85576 0.0042377111 0.0049475835 -0.0016592227 0.0094247724 -388.85576 0 739900 -388.85576 -388.85576 0.00036327492 0.0013216345 0.00016748456 -0.0003992943 -388.85576 0 740000 -388.85576 -388.85576 -1.3386984e-06 -1.4856641e-06 -1.9221414e-06 -6.0828968e-07 -388.85576 0 740004 -388.85576 -388.85576 2.4124663e-05 2.388155e-05 2.5770906e-05 2.2721534e-05 -388.85576 0 Loop time of 0.560478 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 = -388.844225539 -388.855760701 -388.855760701 Force two-norm initial, final = 1.23901 4.98718e-08 Force max component initial, final = 1.06306 3.0694e-08 Final line search alpha, max atom move = 1 3.0694e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44942 | 0.44942 | 0.44942 | 0.0 | 80.18 Neigh | 0.037185 | 0.037185 | 0.037185 | 0.0 | 6.63 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 3.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.12 Other | | 0.05428 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 740004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740004 -388.83208 -388.83208 8.784663 -36.674454 -29.070481 92.098924 -388.83208 0 740100 -388.83232 -388.83232 -3.0034669 -0.42770078 -6.1355038 -2.4471961 -388.83232 0 740200 -388.83232 -388.83232 -1.1669496 -1.6657237 -0.24595544 -1.5891696 -388.83232 0 740300 -388.83232 -388.83232 -0.91573387 -1.3411038 -1.6094472 0.20334935 -388.83232 0 740400 -388.83232 -388.83232 0.042725844 0.0025255202 -0.03259827 0.15825028 -388.83232 0 740500 -388.83232 -388.83232 0.0053709945 -0.015790395 0.0068467127 0.025056666 -388.83232 0 740548 -388.83232 -388.83232 0.00051406325 0.00066770175 0.0001458762 0.00072861181 -388.83232 0 Loop time of 0.387245 on 1 procs for 544 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 = -388.832079117 -388.832323415 -388.832323415 Force two-norm initial, final = 0.133068 1.98575e-06 Force max component initial, final = 0.10971 8.6787e-07 Final line search alpha, max atom move = 1 8.6787e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32 | 0.32 | 0.32 | 0.0 | 82.64 Neigh | 0.014327 | 0.014327 | 0.014327 | 0.0 | 3.70 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 3.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.13 Other | | 0.03989 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 740548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740548 -388.73369 -388.73369 453.87904 318.59744 200.50656 842.5331 -388.73369 0 740600 -388.74466 -388.74466 31.856771 -2.214059 68.763866 29.020507 -388.74466 0 740700 -388.74519 -388.74519 -6.4988915 -10.749469 -2.1116632 -6.6355429 -388.74519 0 740800 -388.74522 -388.74522 0.33344463 -2.0340011 1.5092058 1.5251292 -388.74522 0 740900 -388.74522 -388.74522 -0.069307126 -0.066598681 -0.034850755 -0.10647194 -388.74522 0 741000 -388.74522 -388.74522 0.18709234 0.23511258 0.18526938 0.14089506 -388.74522 0 741100 -388.74522 -388.74522 0.013400894 0.0098545346 0.015051452 0.015296695 -388.74522 0 741200 -388.74522 -388.74522 0.0089397453 0.0039618616 0.01385611 0.009001264 -388.74522 0 741256 -388.74522 -388.74522 0.028089809 0.041302854 0.030441485 0.012525088 -388.74522 0 Loop time of 0.484002 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 = -388.733686469 -388.745220466 -388.745220466 Force two-norm initial, final = 1.14277 6.31688e-05 Force max component initial, final = 1.0037 4.92511e-05 Final line search alpha, max atom move = 1 4.92511e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39964 | 0.39964 | 0.39964 | 0.0 | 82.57 Neigh | 0.020308 | 0.020308 | 0.020308 | 0.0 | 4.20 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 3.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.12 Other | | 0.04766 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 741256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741256 -388.66668 -388.66668 374.95863 335.23395 108.24258 681.39934 -388.66668 0 741300 -388.67604 -388.67604 -8.3048497 20.436311 -38.689916 -6.6609437 -388.67604 0 741400 -388.67799 -388.67799 1.2919327 0.30858149 1.8493708 1.7178457 -388.67799 0 741500 -388.67805 -388.67805 -2.376618 -2.833871 -2.4221043 -1.8738786 -388.67805 0 741600 -388.67805 -388.67805 0.00055721437 0.01708983 -0.0030428289 -0.012375358 -388.67805 0 741700 -388.67805 -388.67805 0.39991759 0.3638959 0.35613647 0.4797204 -388.67805 0 741800 -388.67805 -388.67805 0.00419599 0.007899829 0.012608835 -0.0079206944 -388.67805 0 741841 -388.67805 -388.67805 -0.0004651535 0.0019471473 -0.0061776697 0.0028350618 -388.67805 0 Loop time of 0.422513 on 1 procs for 585 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 = -388.666681833 -388.678053507 -388.678053507 Force two-norm initial, final = 0.950497 8.70418e-06 Force max component initial, final = 0.812504 7.37647e-06 Final line search alpha, max atom move = 1 7.37647e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32925 | 0.32925 | 0.32925 | 0.0 | 77.93 Neigh | 0.038602 | 0.038602 | 0.038602 | 0.0 | 9.14 Comm | 0.014611 | 0.014611 | 0.014611 | 0.0 | 3.46 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.03939 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741841 -388.62467 -388.62467 282.41072 309.99016 85.62223 451.61977 -388.62467 0 741900 -388.6341 -388.6341 -52.785484 46.826 -138.62455 -66.557898 -388.6341 0 742000 -388.63472 -388.63472 -0.67562239 3.9335817 -5.1683192 -0.79212964 -388.63472 0 742100 -388.63472 -388.63472 -1.0438408 -0.17318329 -1.3418976 -1.6164415 -388.63472 0 742200 -388.63472 -388.63472 -0.2837947 0.24864787 0.060008043 -1.16004 -388.63472 0 742300 -388.63472 -388.63472 -0.031560075 -0.008612653 -0.048559033 -0.037508539 -388.63472 0 742400 -388.63472 -388.63472 -0.0011680751 0.010976495 -0.0083265887 -0.0061541313 -388.63472 0 742500 -388.63472 -388.63472 -0.00019041258 0.001463498 -0.0012888918 -0.00074584397 -388.63472 0 742600 -388.63472 -388.63472 -4.9955212e-06 -7.8528076e-05 -2.4413109e-05 8.7954622e-05 -388.63472 0 742700 -388.63472 -388.63472 -6.772138e-08 2.9927617e-07 -8.8592682e-08 -4.1384763e-07 -388.63472 0 742751 -388.63472 -388.63472 1.092664e-08 1.2858527e-08 7.001916e-09 1.2919476e-08 -388.63472 0 Loop time of 0.617055 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624667472 -388.634723398 -388.634723398 Force two-norm initial, final = 0.690874 2.46344e-11 Force max component initial, final = 0.539145 1.54197e-11 Final line search alpha, max atom move = 1 1.54197e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50636 | 0.50636 | 0.50636 | 0.0 | 82.06 Neigh | 0.028006 | 0.028006 | 0.028006 | 0.0 | 4.54 Comm | 0.020815 | 0.020815 | 0.020815 | 0.0 | 3.37 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.06091 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 742751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742751 -388.60138 -388.60138 307.73828 342.6266 82.902374 497.68587 -388.60138 0 742800 -388.60889 -388.60889 -32.15931 -27.569978 -20.488265 -48.419689 -388.60889 0 742900 -388.61098 -388.61098 4.6919097 6.0722427 8.1950361 -0.19154972 -388.61098 0 743000 -388.61112 -388.61112 -4.7950559 -3.4173289 -3.6724576 -7.2953811 -388.61112 0 743100 -388.61136 -388.61136 -0.17204501 -0.11785019 -0.011009796 -0.38727504 -388.61136 0 743200 -388.61137 -388.61137 -1.223091 -2.1358467 -2.2437134 0.71028706 -388.61137 0 743300 -388.61137 -388.61137 -0.16834105 -0.23362184 -0.18831559 -0.083085731 -388.61137 0 743400 -388.61137 -388.61137 -0.27446376 -0.073111367 -0.20874496 -0.54153494 -388.61137 0 743500 -388.61137 -388.61137 0.28581882 0.365821 0.32690166 0.16473379 -388.61137 0 743600 -388.61137 -388.61137 -0.0046682809 0.018957863 -0.01116089 -0.021801816 -388.61137 0 743700 -388.61137 -388.61137 -0.0082567838 -0.0079911253 -0.0084457915 -0.0083334347 -388.61137 0 743800 -388.61137 -388.61137 -0.0003516105 0.0016792784 -0.00050824495 -0.0022258649 -388.61137 0 743900 -388.61137 -388.61137 9.1881806e-06 -0.00034605395 0.00044161172 -6.7993227e-05 -388.61137 0 744000 -388.61137 -388.61137 -2.6798329e-08 1.7688017e-07 -2.2749171e-07 -2.9783445e-08 -388.61137 0 744024 -388.61137 -388.61137 -6.262671e-09 -7.4883109e-09 -3.3291875e-09 -7.9705145e-09 -388.61137 0 Loop time of 0.905126 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601376842 -388.611365937 -388.611365937 Force two-norm initial, final = 0.748994 4.22856e-11 Force max component initial, final = 0.594791 1.03215e-11 Final line search alpha, max atom move = 1 1.03215e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71473 | 0.71473 | 0.71473 | 0.0 | 78.96 Neigh | 0.070696 | 0.070696 | 0.070696 | 0.0 | 7.81 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 3.44 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.13 Other | | 0.08722 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 213 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 : 744024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744024 -388.61174 -388.61174 389.97159 473.76126 128.54913 567.60437 -388.61174 0 744100 -388.62313 -388.62313 -61.338934 -122.46644 -5.9564223 -55.593945 -388.62313 0 744200 -388.62388 -388.62388 3.8493037 5.7672428 3.2816753 2.498993 -388.62388 0 744300 -388.62394 -388.62394 -0.79999263 -0.19093065 -0.67455138 -1.5344959 -388.62394 0 744400 -388.62394 -388.62394 -2.0199878 -2.2998634 -2.3895718 -1.3705283 -388.62394 0 744500 -388.62394 -388.62394 -0.85414559 -0.36451813 -0.87301438 -1.3249042 -388.62394 0 744600 -388.62394 -388.62394 -1.0529373 -1.1862423 -1.1906875 -0.78188211 -388.62394 0 744700 -388.62394 -388.62394 -1.0510687 -1.2121913 -1.2741044 -0.66691036 -388.62394 0 744800 -388.62394 -388.62394 0.0090005266 0.098619629 -0.024362008 -0.04725604 -388.62394 0 744900 -388.62394 -388.62394 -0.00025555723 -0.00021521188 -0.00024173532 -0.00030972449 -388.62394 0 745000 -388.62394 -388.62394 3.384144e-08 -1.1768484e-05 -6.0880474e-06 1.7958056e-05 -388.62394 0 745100 -388.62394 -388.62394 -1.6199377e-07 -1.0900711e-06 7.0257855e-08 5.3383191e-07 -388.62394 0 745200 -388.62394 -388.62394 -5.0595383e-09 -9.7856795e-09 -8.319617e-09 2.9266817e-09 -388.62394 0 745290 -388.62394 -388.62394 7.1149529e-10 -3.2230874e-09 5.445819e-09 -8.8245759e-11 -388.62394 0 Loop time of 0.870157 on 1 procs for 1266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611741777 -388.623943877 -388.623943877 Force two-norm initial, final = 0.910915 8.55604e-12 Force max component initial, final = 0.679786 6.53328e-12 Final line search alpha, max atom move = 1 6.53328e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7169 | 0.7169 | 0.7169 | 0.0 | 82.39 Neigh | 0.036912 | 0.036912 | 0.036912 | 0.0 | 4.24 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 3.22 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.13 Other | | 0.08697 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745290 -388.63641 -388.63641 198.7274 184.44197 152.98187 258.75837 -388.63641 0 745300 -388.63728 -388.63728 28.01297 -112.17136 47.178157 149.03211 -388.63728 0 745400 -388.63784 -388.63784 -1.5620068 1.2013932 0.03033557 -5.9177491 -388.63784 0 745500 -388.63785 -388.63785 -0.56754521 -0.52240326 -0.4610847 -0.71914766 -388.63785 0 745600 -388.63785 -388.63785 -0.13886644 -0.13368992 -0.14369942 -0.13920997 -388.63785 0 745700 -388.63785 -388.63785 -0.0019673117 -0.002671131 -0.0017000389 -0.0015307653 -388.63785 0 745800 -388.63785 -388.63785 -1.3499095e-06 -1.6064694e-05 -1.2584335e-06 1.3273399e-05 -388.63785 0 745900 -388.63785 -388.63785 8.7457514e-11 -3.9833574e-09 -6.7617057e-10 4.9219005e-09 -388.63785 0 745978 -388.63785 -388.63785 -6.4732418e-10 3.8915799e-09 8.7252068e-10 -6.7060732e-09 -388.63785 0 Loop time of 0.48401 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 = -388.636405638 -388.637851541 -388.637851541 Force two-norm initial, final = 0.429142 1.0159e-11 Force max component initial, final = 0.310387 8.04541e-12 Final line search alpha, max atom move = 1 8.04541e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39964 | 0.39964 | 0.39964 | 0.0 | 82.57 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 3.67 Comm | 0.016067 | 0.016067 | 0.016067 | 0.0 | 3.32 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04977 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 745978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745978 -388.64397 -388.64397 50.949563 61.694844 15.244962 75.908882 -388.64397 0 746000 -388.64406 -388.64406 -2.0431629 -3.8232087 -11.982784 9.6765045 -388.64406 0 746100 -388.64409 -388.64409 0.00094017874 0.063338864 -0.20014419 0.13962586 -388.64409 0 746200 -388.64409 -388.64409 -0.023523709 -0.020738494 -0.023781549 -0.026051085 -388.64409 0 746300 -388.64409 -388.64409 0.0010072514 -0.00044819072 -0.00075777224 0.0042277172 -388.64409 0 746400 -388.64409 -388.64409 5.2649177e-05 1.6999648e-05 9.0176707e-05 5.0771178e-05 -388.64409 0 746500 -388.64409 -388.64409 -1.54355e-07 -1.5224106e-07 -1.431759e-07 -1.6764804e-07 -388.64409 0 746598 -388.64409 -388.64409 -3.3257631e-09 -5.6067003e-10 -2.9724576e-09 -6.4441616e-09 -388.64409 0 Loop time of 0.41993 on 1 procs for 620 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 = -388.643973918 -388.644087042 -388.644087042 Force two-norm initial, final = 0.120598 9.77951e-12 Force max component initial, final = 0.0911002 7.73404e-12 Final line search alpha, max atom move = 1 7.73404e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35125 | 0.35125 | 0.35125 | 0.0 | 83.64 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.76 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 3.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.13 Other | | 0.04277 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 746598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746598 -388.63975 -388.63975 -33.096014 -40.775377 -9.6519916 -48.860674 -388.63975 0 746600 -388.63975 -388.63975 -4.0327016 -2.9940693 -9.2737008 0.16966524 -388.63975 0 746700 -388.6398 -388.6398 -2.0519928 -2.205958 -3.3055531 -0.64446741 -388.6398 0 746800 -388.6398 -388.6398 0.68042794 0.65880912 0.55106451 0.8314102 -388.6398 0 746900 -388.6398 -388.6398 -0.082425639 0.055552624 0.0020271001 -0.30485664 -388.6398 0 747000 -388.6398 -388.6398 -0.00010833458 -0.0002076683 -0.00032900035 0.00021166491 -388.6398 0 747100 -388.6398 -388.6398 3.848566e-07 -0.00013202172 8.3957603e-05 4.9218687e-05 -388.6398 0 747114 -388.6398 -388.6398 -1.6513908e-06 2.3942139e-05 -1.8180089e-05 -1.0716222e-05 -388.6398 0 Loop time of 0.350384 on 1 procs for 516 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 = -388.639751673 -388.639800842 -388.639800842 Force two-norm initial, final = 0.078384 5.36152e-08 Force max component initial, final = 0.0586465 2.87357e-08 Final line search alpha, max atom move = 1 2.87357e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 84.73 Neigh | 0.0058939 | 0.0058939 | 0.0058939 | 0.0 | 1.68 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.13 Other | | 0.03591 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 747114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747114 -388.62601 -388.62601 -137.84538 -145.55177 -80.263728 -187.72064 -388.62601 0 747200 -388.62685 -388.62685 5.6073976 14.704234 5.7050124 -3.5870534 -388.62685 0 747300 -388.62688 -388.62688 1.2366252 0.54907797 0.8127706 2.3480269 -388.62688 0 747400 -388.62688 -388.62688 0.43379957 0.1003536 0.5559711 0.64507403 -388.62688 0 747500 -388.62688 -388.62688 0.16543403 0.081238725 0.78058571 -0.36552236 -388.62688 0 747600 -388.62688 -388.62688 0.11382127 0.14959236 0.15493931 0.036932143 -388.62688 0 747700 -388.62688 -388.62688 -0.040514247 -0.0049260139 -0.0066249938 -0.10999173 -388.62688 0 747800 -388.62688 -388.62688 -0.033645729 -0.032372651 0.006367346 -0.074931883 -388.62688 0 747900 -388.62688 -388.62688 2.6896302e-05 -5.0834327e-05 1.801154e-06 0.00012972208 -388.62688 0 748000 -388.62688 -388.62688 1.56774e-06 1.6595274e-06 1.6638643e-06 1.3798284e-06 -388.62688 0 748100 -388.62688 -388.62688 -1.0934684e-07 5.0198411e-08 -2.5964473e-07 -1.185942e-07 -388.62688 0 748181 -388.62688 -388.62688 5.6573493e-09 4.8782343e-09 4.7197588e-09 7.3740548e-09 -388.62688 0 Loop time of 0.70898 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626014244 -388.626881322 -388.626881322 Force two-norm initial, final = 0.305247 1.27827e-11 Force max component initial, final = 0.225298 8.84898e-12 Final line search alpha, max atom move = 1 8.84898e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60143 | 0.60143 | 0.60143 | 0.0 | 84.83 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.84 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 3.15 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.13 Other | | 0.07106 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 748181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748181 -388.60863 -388.60863 -234.11373 -231.09255 -150.41079 -320.83784 -388.60863 0 748200 -388.61079 -388.61079 167.19912 104.13818 90.353119 307.10608 -388.61079 0 748300 -388.61415 -388.61415 16.430937 19.462181 21.203821 8.6268096 -388.61415 0 748400 -388.61435 -388.61435 5.7994157 -2.3140873 9.3025034 10.409831 -388.61435 0 748500 -388.61435 -388.61435 1.5045815 1.6634655 1.6373511 1.2129278 -388.61435 0 748600 -388.61435 -388.61435 0.0080366908 0.0062423588 0.012841301 0.0050264126 -388.61435 0 748700 -388.61435 -388.61435 0.00054096978 0.00065191646 0.00040229721 0.00056869568 -388.61435 0 748785 -388.61435 -388.61435 -0.00051950065 -0.00033842346 -0.00093232196 -0.00028775652 -388.61435 0 Loop time of 0.467322 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 = -388.608625044 -388.614351878 -388.614351878 Force two-norm initial, final = 0.515309 1.2413e-06 Force max component initial, final = 0.3849 1.11657e-06 Final line search alpha, max atom move = 1 1.11657e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35401 | 0.35401 | 0.35401 | 0.0 | 75.75 Neigh | 0.052843 | 0.052843 | 0.052843 | 0.0 | 11.31 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 3.55 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.13 Other | | 0.04314 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748785 -388.61458 -388.61458 -397.47303 -478.87471 -127.9485 -585.59588 -388.61458 0 748800 -388.62078 -388.62078 -97.175384 -398.04432 159.41977 -52.90161 -388.62078 0 748900 -388.62758 -388.62758 -53.552555 -13.012308 -71.611215 -76.034141 -388.62758 0 749000 -388.62824 -388.62824 -7.1171915 -7.3083362 1.8990179 -15.942256 -388.62824 0 749100 -388.62826 -388.62826 0.25265802 0.24416868 0.26923945 0.24456593 -388.62826 0 749200 -388.62826 -388.62826 -0.49570499 -0.71909521 -0.53833405 -0.2296857 -388.62826 0 749300 -388.62826 -388.62826 -0.030311188 -0.027864006 -0.037579889 -0.025489667 -388.62826 0 749400 -388.62826 -388.62826 -0.007456484 -0.0034827068 -0.014444934 -0.0044418113 -388.62826 0 749500 -388.62826 -388.62826 -0.0031514687 0.030064165 -0.065270385 0.025751814 -388.62826 0 749600 -388.62826 -388.62826 -0.00096843919 0.0044612016 -0.0030121188 -0.0043544004 -388.62826 0 749614 -388.62826 -388.62826 -0.0036274684 0.0032797409 -0.014167661 5.5151564e-06 -388.62826 0 Loop time of 0.573766 on 1 procs for 829 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 = -388.614578966 -388.62825934 -388.62825934 Force two-norm initial, final = 0.933023 1.91918e-05 Force max component initial, final = 0.70138 1.69314e-05 Final line search alpha, max atom move = 1 1.69314e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46188 | 0.46188 | 0.46188 | 0.0 | 80.50 Neigh | 0.037258 | 0.037258 | 0.037258 | 0.0 | 6.49 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 3.36 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.13 Other | | 0.05443 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749614 -388.65776 -388.65776 -350.53614 -319.64509 -93.039969 -638.92336 -388.65776 0 749700 -388.66823 -388.66823 -0.89071605 5.0452647 -5.7185248 -1.998888 -388.66823 0 749800 -388.66859 -388.66859 -1.2921091 1.7665127 -2.8560081 -2.7868318 -388.66859 0 749900 -388.66859 -388.66859 2.6802551 1.9131163 2.939768 3.187881 -388.66859 0 750000 -388.66859 -388.66859 -0.27320503 2.6424217 -1.5240806 -1.9379562 -388.66859 0 750100 -388.66859 -388.66859 -0.08806067 -0.065914595 -0.07874938 -0.11951803 -388.66859 0 750200 -388.66859 -388.66859 -0.058488367 -0.028326154 -0.081649987 -0.06548896 -388.66859 0 750300 -388.66859 -388.66859 -0.031102441 0.023130122 -0.06369023 -0.052747214 -388.66859 0 750400 -388.66859 -388.66859 -0.00068015455 -0.002037746 0.00013006307 -0.00013278074 -388.66859 0 750500 -388.66859 -388.66859 -0.0021298938 -0.0015218027 -0.0023548053 -0.0025130732 -388.66859 0 750600 -388.66859 -388.66859 3.2619238e-06 1.9802531e-05 1.9051768e-06 -1.1921937e-05 -388.66859 0 750700 -388.66859 -388.66859 2.6484987e-08 5.2752286e-09 3.930958e-08 3.4870153e-08 -388.66859 0 750761 -388.66859 -388.66859 -3.3731066e-08 -2.4677929e-08 -4.3497432e-08 -3.3017837e-08 -388.66859 0 Loop time of 0.83214 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65776258 -388.668592644 -388.668592644 Force two-norm initial, final = 0.881572 1.11985e-10 Force max component initial, final = 0.763814 5.19312e-11 Final line search alpha, max atom move = 1 5.19312e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67951 | 0.67951 | 0.67951 | 0.0 | 81.66 Neigh | 0.041486 | 0.041486 | 0.041486 | 0.0 | 4.99 Comm | 0.02729 | 0.02729 | 0.02729 | 0.0 | 3.28 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.13 Other | | 0.08261 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14245 ave 14245 max 14245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14245 Ave neighs/atom = 122.802 Neighbor list builds = 119 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 : 750761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750761 -388.71935 -388.71935 -381.48969 -342.29135 -110.81029 -691.36744 -388.71935 0 750800 -388.73018 -388.73018 11.605883 40.360694 -4.529829 -1.0132176 -388.73018 0 750900 -388.73203 -388.73203 2.967892 0.43475638 2.1954317 6.2734878 -388.73203 0 751000 -388.73204 -388.73204 -0.19674698 -0.33116845 -0.79739124 0.53831874 -388.73204 0 751100 -388.73204 -388.73204 -0.42035469 0.73156976 -1.2151224 -0.77751146 -388.73204 0 751200 -388.73204 -388.73204 0.67860797 0.04449118 1.053105 0.93822768 -388.73204 0 751300 -388.73204 -388.73204 0.60782962 0.41584869 1.1576467 0.24999347 -388.73204 0 751400 -388.73204 -388.73204 0.56482701 1.1780484 0.38633322 0.13009938 -388.73204 0 751500 -388.73204 -388.73204 -0.014191966 -0.023245521 -0.044351734 0.025021356 -388.73204 0 751600 -388.73204 -388.73204 -0.061917643 -0.089957038 -0.133122 0.037326105 -388.73204 0 751700 -388.73204 -388.73204 -0.012368002 -0.063214415 -0.045749353 0.071859763 -388.73204 0 751800 -388.73204 -388.73204 -0.026481985 -0.025188394 -0.023739893 -0.030517666 -388.73204 0 751887 -388.73204 -388.73204 -0.00017341343 -9.6612255e-05 0.00026210321 -0.00068573124 -388.73204 0 Loop time of 0.792389 on 1 procs for 1126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.719352308 -388.732039285 -388.732039285 Force two-norm initial, final = 0.957451 1.29014e-06 Force max component initial, final = 0.8256 8.19077e-07 Final line search alpha, max atom move = 1 8.19077e-07 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65401 | 0.65401 | 0.65401 | 0.0 | 82.54 Neigh | 0.031902 | 0.031902 | 0.031902 | 0.0 | 4.03 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 3.22 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.13 Other | | 0.07971 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751887 -388.80598 -388.80598 -299.30426 -293.30348 -120.48573 -484.12358 -388.80598 0 751900 -388.81244 -388.81244 5.7893567 40.341088 -23.844005 0.87098737 -388.81244 0 752000 -388.81527 -388.81527 -10.881807 3.0612538 4.1127617 -39.819436 -388.81527 0 752100 -388.81541 -388.81541 -1.0676782 -1.3634195 -0.021772278 -1.8178428 -388.81541 0 752200 -388.81541 -388.81541 0.173754 0.2025409 -0.033582215 0.35230331 -388.81541 0 752300 -388.81541 -388.81541 -0.0099448052 -0.034668013 -0.0029564434 0.0077900406 -388.81541 0 752400 -388.81541 -388.81541 -0.0050435985 -0.0073320774 0.024661764 -0.032460483 -388.81541 0 752500 -388.81541 -388.81541 7.8375514e-05 5.7468978e-05 -7.2997775e-05 0.00025065534 -388.81541 0 752600 -388.81541 -388.81541 -5.8864426e-06 -6.6048121e-06 -7.6433664e-06 -3.4111493e-06 -388.81541 0 752700 -388.81541 -388.81541 1.5371288e-07 1.3759809e-07 1.8967659e-07 1.3386396e-07 -388.81541 0 752800 -388.81541 -388.81541 2.862481e-08 1.6714183e-08 4.3236342e-08 2.5923905e-08 -388.81541 0 752900 -388.81541 -388.81541 1.4764103e-08 2.6534155e-08 5.8378949e-09 1.192026e-08 -388.81541 0 752906 -388.81541 -388.81541 -9.0927658e-10 5.8787515e-09 -4.899819e-09 -3.7067623e-09 -388.81541 0 Loop time of 0.737194 on 1 procs for 1019 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 = -388.805977346 -388.815412396 -388.815412396 Force two-norm initial, final = 0.727082 1.03396e-11 Force max component initial, final = 0.577431 7.00541e-12 Final line search alpha, max atom move = 1 7.00541e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58793 | 0.58793 | 0.58793 | 0.0 | 79.75 Neigh | 0.052608 | 0.052608 | 0.052608 | 0.0 | 7.14 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 3.43 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.13 Other | | 0.07025 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752906 -388.90416 -388.90416 -367.11893 -288.55043 -214.08459 -598.72177 -388.90416 0 753000 -388.91644 -388.91644 -4.7819566 -11.628849 0.73584784 -3.4528687 -388.91644 0 753100 -388.91676 -388.91676 16.716929 3.1769121 30.813039 16.160835 -388.91676 0 753200 -388.91686 -388.91686 -1.3154481 0.35235334 -1.0007336 -3.297964 -388.91686 0 753300 -388.91686 -388.91686 -1.1094985 -3.1764875 0.34891153 -0.50091965 -388.91686 0 753400 -388.91686 -388.91686 -0.070438215 -0.05900114 -0.086850221 -0.065463282 -388.91686 0 753500 -388.91686 -388.91686 -0.16462554 0.22976854 -0.47432762 -0.24931755 -388.91686 0 753600 -388.91686 -388.91686 -0.031095662 -0.033938041 -0.050680624 -0.0086683207 -388.91686 0 753700 -388.91686 -388.91686 0.0065903176 0.011093805 0.010980362 -0.0023032147 -388.91686 0 753800 -388.91686 -388.91686 0.00012660361 0.00022950726 0.00010450549 4.5798064e-05 -388.91686 0 753900 -388.91686 -388.91686 7.9229937e-06 4.39578e-06 1.686439e-05 2.508811e-06 -388.91686 0 753905 -388.91686 -388.91686 1.781489e-08 -5.5568911e-07 -1.9911551e-07 8.0824929e-07 -388.91686 0 Loop time of 0.717469 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904162528 -388.91686341 -388.91686341 Force two-norm initial, final = 0.874975 3.58956e-09 Force max component initial, final = 0.713465 9.70002e-10 Final line search alpha, max atom move = 1 9.70002e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56726 | 0.56726 | 0.56726 | 0.0 | 79.06 Neigh | 0.05753 | 0.05753 | 0.05753 | 0.0 | 8.02 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 3.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.06725 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 753905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753905 -389.02966 -389.02966 -457.8387 -298.90773 -170.54479 -904.06357 -389.02966 0 754000 -389.04317 -389.04317 5.3380898 5.6157032 5.5145537 4.8840127 -389.04317 0 754100 -389.04332 -389.04332 -0.11050788 -5.2106925 4.0654083 0.8137606 -389.04332 0 754200 -389.04332 -389.04332 0.19333002 0.24032338 0.18909346 0.15057322 -389.04332 0 754300 -389.04332 -389.04332 -0.041287286 -0.14471363 0.056975487 -0.03612372 -389.04332 0 754400 -389.04332 -389.04332 -0.0014881312 -0.0039220476 -0.010948327 0.010405981 -389.04332 0 754421 -389.04332 -389.04332 0.0040855622 0.0024041161 0.0026951455 0.0071574249 -389.04332 0 Loop time of 0.402932 on 1 procs for 516 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 = -389.029664708 -389.043320203 -389.043320203 Force two-norm initial, final = 1.19446 1.05365e-05 Force max component initial, final = 1.07604 8.52025e-06 Final line search alpha, max atom move = 1 8.52025e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3164 | 0.3164 | 0.3164 | 0.0 | 78.53 Neigh | 0.033696 | 0.033696 | 0.033696 | 0.0 | 8.36 Comm | 0.013714 | 0.013714 | 0.013714 | 0.0 | 3.40 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.03855 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754421 -389.1667 -389.1667 -317.64393 -112.87188 -74.657909 -765.40199 -389.1667 0 754500 -389.17559 -389.17559 -9.9709404 -5.0175227 -13.897084 -10.998214 -389.17559 0 754600 -389.17585 -389.17585 -6.5153706 -9.39698 -1.2271079 -8.922024 -389.17585 0 754700 -389.17585 -389.17585 -0.045888422 -0.082648322 0.21541472 -0.27043166 -389.17585 0 754800 -389.17585 -389.17585 -0.002099419 0.054121511 0.014192592 -0.07461236 -389.17585 0 754900 -389.17585 -389.17585 -0.00029959912 0.0024581421 -0.0068840234 0.003527084 -389.17585 0 754961 -389.17585 -389.17585 -0.0025334381 -0.0028370532 -0.0071365927 0.0023733316 -389.17585 0 Loop time of 0.409597 on 1 procs for 540 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 = -389.166703664 -389.175850571 -389.175850571 Force two-norm initial, final = 0.972563 9.61174e-06 Force max component initial, final = 0.910132 8.48126e-06 Final line search alpha, max atom move = 1 8.48126e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32608 | 0.32608 | 0.32608 | 0.0 | 79.61 Neigh | 0.030489 | 0.030489 | 0.030489 | 0.0 | 7.44 Comm | 0.013754 | 0.013754 | 0.013754 | 0.0 | 3.36 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.03864 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 754961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754961 -389.2947 -389.2947 -284.97307 -113.07328 -78.490159 -663.35579 -389.2947 0 755000 -389.30193 -389.30193 78.573241 102.24712 138.42692 -4.9543174 -389.30193 0 755100 -389.30231 -389.30231 5.0983147 8.5614804 -2.9756151 9.7090789 -389.30231 0 755200 -389.30232 -389.30232 -0.72575366 -0.82312478 -0.46881174 -0.88532445 -389.30232 0 755300 -389.30232 -389.30232 -0.4628554 -0.74588233 -0.859612 0.21692812 -389.30232 0 755400 -389.30232 -389.30232 0.19764516 0.15038673 0.30990888 0.13263987 -389.30232 0 755500 -389.30232 -389.30232 0.039801656 0.059377499 0.034252094 0.025775376 -389.30232 0 755600 -389.30232 -389.30232 0.0066112491 0.0016937082 0.009898259 0.00824178 -389.30232 0 755700 -389.30232 -389.30232 2.8613793e-05 2.8777122e-05 2.6468481e-05 3.0595776e-05 -389.30232 0 755800 -389.30232 -389.30232 4.3714348e-09 2.4388212e-08 -1.8025803e-09 -9.4713277e-09 -389.30232 0 755801 -389.30232 -389.30232 -5.1890312e-07 -1.8860666e-06 5.7022066e-07 -2.4086342e-07 -389.30232 0 Loop time of 0.604712 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294701747 -389.302322541 -389.302322541 Force two-norm initial, final = 0.855305 2.36812e-09 Force max component initial, final = 0.788344 2.2399e-09 Final line search alpha, max atom move = 1 2.2399e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49811 | 0.49811 | 0.49811 | 0.0 | 82.37 Neigh | 0.027831 | 0.027831 | 0.027831 | 0.0 | 4.60 Comm | 0.019245 | 0.019245 | 0.019245 | 0.0 | 3.18 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.05861 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755801 -389.41174 -389.41174 -203.3267 -43.040608 -42.032646 -524.90686 -389.41174 0 755900 -389.41695 -389.41695 -9.3551754 12.201554 9.2421458 -49.509226 -389.41695 0 756000 -389.41698 -389.41698 -0.26163388 1.4020549 -0.19296314 -1.9939934 -389.41698 0 756100 -389.41698 -389.41698 0.58050951 0.71127691 0.37401375 0.65623787 -389.41698 0 756200 -389.41699 -389.41699 0.0099226372 0.018347558 -0.00910621 0.020526564 -389.41699 0 756300 -389.41699 -389.41699 0.00049869615 0.0013106412 0.00015361049 3.1836754e-05 -389.41699 0 756400 -389.41699 -389.41699 0.00014624257 0.00015393429 0.00015282977 0.00013196365 -389.41699 0 756500 -389.41699 -389.41699 2.6322666e-06 2.4492342e-06 1.8679677e-06 3.5795981e-06 -389.41699 0 756600 -389.41699 -389.41699 -4.4815581e-08 -7.7824304e-07 5.9707061e-07 4.6725685e-08 -389.41699 0 756656 -389.41699 -389.41699 -4.5647776e-08 -1.0128808e-07 2.8528227e-08 -6.4183472e-08 -389.41699 0 Loop time of 0.642744 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 = -389.411744924 -389.416985455 -389.416985455 Force two-norm initial, final = 0.674222 1.50581e-10 Force max component initial, final = 0.623497 1.20245e-10 Final line search alpha, max atom move = 1 1.20245e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51603 | 0.51603 | 0.51603 | 0.0 | 80.28 Neigh | 0.042178 | 0.042178 | 0.042178 | 0.0 | 6.56 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 3.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.12 Other | | 0.06222 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756656 -389.50644 -389.50644 -82.343299 77.324099 11.942227 -336.29622 -389.50644 0 756700 -389.50884 -389.50884 6.8319895 7.1758592 7.1889674 6.1311418 -389.50884 0 756800 -389.50895 -389.50895 2.0732321 -1.8780069 2.2074814 5.8902218 -389.50895 0 756900 -389.50895 -389.50895 -0.022054012 -0.24476184 -0.26436326 0.44296306 -389.50895 0 756992 -389.50895 -389.50895 0.00080002573 0.0066886649 -0.0036314157 -0.00065717202 -389.50895 0 Loop time of 0.263372 on 1 procs for 336 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506443726 -389.508947112 -389.508947112 Force two-norm initial, final = 0.446477 2.11927e-05 Force max component initial, final = 0.39932 7.93892e-06 Final line search alpha, max atom move = 1 7.93892e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20368 | 0.20368 | 0.20368 | 0.0 | 77.33 Neigh | 0.025696 | 0.025696 | 0.025696 | 0.0 | 9.76 Comm | 0.0090744 | 0.0090744 | 0.0090744 | 0.0 | 3.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.11 Other | | 0.02458 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 756992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756992 -389.56886 -389.56886 -52.706675 85.541465 55.75222 -299.41371 -389.56886 0 757000 -389.56971 -389.56971 4.2173343 -17.930596 2.5666288 28.01597 -389.56971 0 757100 -389.57007 -389.57007 0.71107736 0.63986766 0.73167762 0.7616868 -389.57007 0 757200 -389.57007 -389.57007 -0.042259596 -0.05386757 -0.040986482 -0.031924737 -389.57007 0 757300 -389.57007 -389.57007 0.054194808 0.10532875 0.011041008 0.046214668 -389.57007 0 757400 -389.57007 -389.57007 0.0056998874 -0.062335672 0.08838264 -0.0089473061 -389.57007 0 757500 -389.57007 -389.57007 0.0026579083 0.0021937294 0.0025466613 0.0032333344 -389.57007 0 757600 -389.57007 -389.57007 2.0928413e-06 1.7106827e-06 -1.7790949e-06 6.3469362e-06 -389.57007 0 757700 -389.57007 -389.57007 1.0816548e-08 3.1687254e-07 -2.4303013e-07 -4.1392762e-08 -389.57007 0 757800 -389.57007 -389.57007 2.0171792e-08 1.0041814e-07 -4.5532769e-08 5.6300117e-09 -389.57007 0 757845 -389.57007 -389.57007 1.4340642e-09 1.6844022e-09 3.4262154e-09 -8.0842491e-10 -389.57007 0 Loop time of 0.585534 on 1 procs for 853 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 = -389.568863658 -389.570072654 -389.570072654 Force two-norm initial, final = 0.390449 6.53271e-12 Force max component initial, final = 0.355471 4.06707e-12 Final line search alpha, max atom move = 1 4.06707e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49949 | 0.49949 | 0.49949 | 0.0 | 85.31 Neigh | 0.0089016 | 0.0089016 | 0.0089016 | 0.0 | 1.52 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.06 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.13 Other | | 0.0583 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757845 -389.5978 -389.5978 -8.9926479 32.61896 79.385462 -138.98237 -389.5978 0 757900 -389.59798 -389.59798 -2.2404642 0.91022795 0.45021365 -8.0818342 -389.59798 0 758000 -389.59799 -389.59799 -0.27704658 0.35806725 -1.2676699 0.078462921 -389.59799 0 758100 -389.59799 -389.59799 -0.74070361 -0.59971255 -0.56090741 -1.0614909 -389.59799 0 758200 -389.59799 -389.59799 -0.020910481 -0.11175059 -0.054374899 0.10339404 -389.59799 0 758300 -389.59799 -389.59799 -0.14912483 -0.17422727 -0.078417692 -0.19472952 -389.59799 0 758400 -389.59799 -389.59799 -0.00041280637 -0.00063928855 -0.00049651583 -0.00010261473 -389.59799 0 758500 -389.59799 -389.59799 -0.00010304073 0.00026304095 -0.0004565739 -0.00011558924 -389.59799 0 758600 -389.59799 -389.59799 -3.1448677e-08 -2.1615644e-07 -6.9679726e-08 1.9149014e-07 -389.59799 0 758700 -389.59799 -389.59799 -1.1527097e-09 -9.9873986e-09 2.5939592e-09 3.9353104e-09 -389.59799 0 Loop time of 0.601446 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 = -389.597804718 -389.597987929 -389.597987929 Force two-norm initial, final = 0.196657 2.77401e-11 Force max component initial, final = 0.164989 1.18552e-11 Final line search alpha, max atom move = 1 1.18552e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50718 | 0.50718 | 0.50718 | 0.0 | 84.33 Neigh | 0.014401 | 0.014401 | 0.014401 | 0.0 | 2.39 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 3.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.13 Other | | 0.06005 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 758700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758700 -389.59854 -389.59854 42.491743 -2.688066 90.930783 39.232513 -389.59854 0 758800 -389.59859 -389.59859 -0.04459923 -0.010689201 -0.075574893 -0.047533598 -389.59859 0 758900 -389.59859 -389.59859 -0.043575398 -0.070020463 -0.02000003 -0.0407057 -389.59859 0 759000 -389.59859 -389.59859 -0.0028912712 0.0010484417 -0.007015961 -0.0027062943 -389.59859 0 759100 -389.59859 -389.59859 -0.0013608595 -0.0021673062 -0.00067256744 -0.0012427049 -389.59859 0 759123 -389.59859 -389.59859 2.2445694e-07 0.00017244266 -0.0001022369 -6.9532394e-05 -389.59859 0 Loop time of 0.292982 on 1 procs for 423 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 = -389.598539819 -389.5985864 -389.5985864 Force two-norm initial, final = 0.11994 2.54728e-07 Force max component initial, final = 0.107943 2.04726e-07 Final line search alpha, max atom move = 1 2.04726e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25298 | 0.25298 | 0.25298 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008997 | 0.008997 | 0.008997 | 0.0 | 3.07 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.15 Other | | 0.0305 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 759123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759123 -389.57653 -389.57653 85.562337 -25.571697 95.362141 186.89657 -389.57653 0 759200 -389.57693 -389.57693 -11.619869 -17.595082 -16.44808 -0.81644614 -389.57693 0 759300 -389.57694 -389.57694 0.10403161 -0.083199786 0.34359516 0.051699447 -389.57694 0 759400 -389.57694 -389.57694 0.40536635 0.37698593 0.51732706 0.32178605 -389.57694 0 759500 -389.57694 -389.57694 0.055995607 -0.25714608 -0.0078536606 0.43298656 -389.57694 0 759600 -389.57694 -389.57694 4.9497782e-06 0.0029787821 -0.00031197242 -0.0026519603 -389.57694 0 759700 -389.57694 -389.57694 1.7953375e-06 1.3673091e-05 -7.5462154e-05 6.7175075e-05 -389.57694 0 759709 -389.57694 -389.57694 0.00014751402 -0.0011897038 0.001044272 0.00058797384 -389.57694 0 Loop time of 0.405671 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576528653 -389.576939059 -389.576939059 Force two-norm initial, final = 0.259636 2.05645e-06 Force max component initial, final = 0.221874 1.41266e-06 Final line search alpha, max atom move = 1 1.41266e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33549 | 0.33549 | 0.33549 | 0.0 | 82.70 Neigh | 0.016858 | 0.016858 | 0.016858 | 0.0 | 4.16 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 3.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.12 Other | | 0.03953 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 759709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759709 -389.53926 -389.53926 59.442935 -89.2852 59.074815 208.53919 -389.53926 0 759800 -389.53986 -389.53986 4.6330785 5.7267416 5.3706477 2.8018462 -389.53986 0 759900 -389.53986 -389.53986 -0.027276882 -0.076801587 -0.064708119 0.059679061 -389.53986 0 760000 -389.53986 -389.53986 -0.0078328191 0.011363887 -0.056943024 0.022080679 -389.53986 0 760100 -389.53986 -389.53986 -8.1166275e-05 0.00044191088 5.8029165e-05 -0.00074343887 -389.53986 0 760200 -389.53986 -389.53986 -7.9077505e-06 -5.1537627e-06 -1.2693157e-05 -5.8763321e-06 -389.53986 0 760300 -389.53986 -389.53986 -2.095242e-08 -1.8878278e-08 -2.1961078e-08 -2.2017904e-08 -389.53986 0 760315 -389.53986 -389.53986 3.5261889e-08 -2.5005159e-07 -2.757062e-08 3.8340788e-07 -389.53986 0 Loop time of 0.406183 on 1 procs for 606 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 = -389.539258456 -389.53986495 -389.53986495 Force two-norm initial, final = 0.289351 5.46997e-10 Force max component initial, final = 0.247593 4.55141e-10 Final line search alpha, max atom move = 1 4.55141e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34034 | 0.34034 | 0.34034 | 0.0 | 83.79 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 3.38 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.13 Other | | 0.03887 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 760315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760315 -389.49437 -389.49437 6.6602123 -140.48375 14.285011 146.17938 -389.49437 0 760400 -389.49482 -389.49482 -2.2309788 -3.4534841 -1.3630054 -1.8764469 -389.49482 0 760500 -389.49483 -389.49483 0.0019431558 0.072645602 -0.016693109 -0.050123025 -389.49483 0 760600 -389.49483 -389.49483 0.16838594 0.18807304 0.019075446 0.29800935 -389.49483 0 760700 -389.49483 -389.49483 0.13917708 0.28902985 0.057996125 0.070505268 -389.49483 0 760800 -389.49483 -389.49483 -0.00096532217 0.0019632229 -0.0059064451 0.0010472557 -389.49483 0 760900 -389.49483 -389.49483 -0.00043413867 -0.00030074476 -0.00077462805 -0.00022704319 -389.49483 0 761000 -389.49483 -389.49483 -1.132753e-05 -1.0736512e-05 -1.2925851e-05 -1.0320228e-05 -389.49483 0 761036 -389.49483 -389.49483 -3.5729993e-07 -3.6177188e-07 -3.7136151e-07 -3.3876639e-07 -389.49483 0 Loop time of 0.518073 on 1 procs for 721 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 = -389.494368746 -389.494825892 -389.494825892 Force two-norm initial, final = 0.253157 8.55606e-10 Force max component initial, final = 0.173572 4.40964e-10 Final line search alpha, max atom move = 1 4.40964e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43687 | 0.43687 | 0.43687 | 0.0 | 84.33 Neigh | 0.012182 | 0.012182 | 0.012182 | 0.0 | 2.35 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 3.12 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.14 Other | | 0.05203 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 761036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761036 -389.448 -389.448 -22.511811 -206.07515 2.7112289 135.82849 -389.448 0 761100 -389.44834 -389.44834 -1.628686 -1.3902369 -1.699987 -1.795834 -389.44834 0 761200 -389.44834 -389.44834 -0.10935461 -0.4957195 -0.059869178 0.22752486 -389.44834 0 761300 -389.44834 -389.44834 -0.033770661 -0.058231447 -0.023154294 -0.019926243 -389.44834 0 761400 -389.44834 -389.44834 0.02625628 0.016464994 0.035743397 0.026560449 -389.44834 0 761500 -389.44834 -389.44834 5.0428688e-05 -0.00019538797 0.00035439568 -7.7216494e-06 -389.44834 0 761600 -389.44834 -389.44834 0.00013020041 0.00014432889 0.00012621548 0.00012005686 -389.44834 0 761700 -389.44834 -389.44834 -2.4997475e-07 -2.5103172e-07 -2.4663658e-07 -2.5225596e-07 -389.44834 0 761793 -389.44834 -389.44834 -1.6733527e-08 4.4166508e-08 -8.7947325e-08 -6.4197635e-09 -389.44834 0 Loop time of 0.537116 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447995615 -389.448342724 -389.448342724 Force two-norm initial, final = 0.300076 1.19196e-10 Force max component initial, final = 0.244698 1.04428e-10 Final line search alpha, max atom move = 1 1.04428e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45464 | 0.45464 | 0.45464 | 0.0 | 84.65 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 1.91 Comm | 0.017117 | 0.017117 | 0.017117 | 0.0 | 3.19 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.13 Other | | 0.05427 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 761793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761793 -389.40465 -389.40465 0.065881417 -152.24317 -0.22693695 152.66775 -389.40465 0 761800 -389.40489 -389.40489 16.140419 16.661394 15.439693 16.320171 -389.40489 0 761900 -389.40498 -389.40498 2.6471232 1.9671298 1.643679 4.3305607 -389.40498 0 762000 -389.40498 -389.40498 0.075992056 0.07417106 0.098103754 0.055701353 -389.40498 0 762100 -389.40498 -389.40498 -0.0019403152 -0.011881797 0.0048392937 0.0012215572 -389.40498 0 762200 -389.40498 -389.40498 0.00022675787 9.1840578e-05 0.00038555825 0.00020287478 -389.40498 0 762300 -389.40498 -389.40498 -1.9564485e-07 -1.0467761e-07 -1.8621531e-07 -2.9604162e-07 -389.40498 0 762400 -389.40498 -389.40498 2.3598067e-08 -1.0751705e-08 6.333255e-08 1.8213356e-08 -389.40498 0 762464 -389.40498 -389.40498 3.7650791e-09 1.707534e-08 2.0920169e-09 -7.8721193e-09 -389.40498 0 Loop time of 0.461435 on 1 procs for 671 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 = -389.404651095 -389.404978113 -389.404978113 Force two-norm initial, final = 0.26328 2.30431e-11 Force max component initial, final = 0.181279 2.02791e-11 Final line search alpha, max atom move = 1 2.02791e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38946 | 0.38946 | 0.38946 | 0.0 | 84.40 Neigh | 0.011667 | 0.011667 | 0.011667 | 0.0 | 2.53 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 3.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.13 Other | | 0.04518 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 762464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762464 -389.36806 -389.36806 71.824885 5.0498171 14.284773 196.14007 -389.36806 0 762500 -389.36845 -389.36845 5.8338984 25.978633 -6.5260327 -1.9509051 -389.36845 0 762600 -389.36847 -389.36847 1.4956459 1.8737709 0.86038756 1.7527794 -389.36847 0 762700 -389.36847 -389.36847 1.4065246 1.3879426 2.4194124 0.41221889 -389.36847 0 762800 -389.36847 -389.36847 1.068787 1.1745029 0.55036105 1.4814969 -389.36847 0 762900 -389.36847 -389.36847 -0.12042226 -0.1133271 -0.13961488 -0.1083248 -389.36847 0 763000 -389.36847 -389.36847 0.012256929 0.039041905 -0.0060110936 0.0037399765 -389.36847 0 763100 -389.36847 -389.36847 8.915821e-07 6.2040044e-06 5.7954411e-07 -4.1088022e-06 -389.36847 0 763112 -389.36847 -389.36847 1.5106791e-06 1.8479673e-05 2.954163e-05 -4.3489266e-05 -389.36847 0 Loop time of 0.486954 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368060189 -389.368474745 -389.368474745 Force two-norm initial, final = 0.242975 8.77067e-08 Force max component initial, final = 0.232903 5.16363e-08 Final line search alpha, max atom move = 1 5.16363e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40374 | 0.40374 | 0.40374 | 0.0 | 82.91 Neigh | 0.01825 | 0.01825 | 0.01825 | 0.0 | 3.75 Comm | 0.015471 | 0.015471 | 0.015471 | 0.0 | 3.18 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.04875 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 763112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763112 -389.34242 -389.34242 103.35699 99.133549 15.71974 195.21769 -389.34242 0 763200 -389.34277 -389.34277 1.8881489 2.5647808 1.1405688 1.9590971 -389.34277 0 763300 -389.34277 -389.34277 -0.4048038 -0.96082336 -0.7833884 0.52980034 -389.34277 0 763400 -389.34277 -389.34277 -0.033391427 0.0030044432 -0.096377476 -0.0068012472 -389.34277 0 763500 -389.34277 -389.34277 0.00031020768 -0.016777544 0.0090894014 0.0086187661 -389.34277 0 763600 -389.34277 -389.34277 9.2456398e-06 1.4334507e-05 9.0121376e-05 -7.6718963e-05 -389.34277 0 763621 -389.34277 -389.34277 0.0014955424 0.0016425407 0.001627845 0.0012162414 -389.34277 0 Loop time of 0.369243 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342423778 -389.342770113 -389.342770113 Force two-norm initial, final = 0.26694 3.10809e-06 Force max component initial, final = 0.231833 1.95069e-06 Final line search alpha, max atom move = 1 1.95069e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30764 | 0.30764 | 0.30764 | 0.0 | 83.32 Neigh | 0.011985 | 0.011985 | 0.011985 | 0.0 | 3.25 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 3.17 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.13 Other | | 0.03733 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763621 -389.32593 -389.32593 97.802698 134.80758 1.8223933 156.77812 -389.32593 0 763700 -389.32611 -389.32611 -6.5997107 -10.982284 -5.8605184 -2.9563293 -389.32611 0 763800 -389.32611 -389.32611 0.14522897 -0.078406214 0.46640591 0.047687228 -389.32611 0 763900 -389.32611 -389.32611 0.062511283 0.13097318 0.098438421 -0.041877752 -389.32611 0 764000 -389.32611 -389.32611 0.00091597815 -0.00065481431 0.0068765947 -0.0034738459 -389.32611 0 764089 -389.32611 -389.32611 -0.0001387111 -0.00015821075 -0.0017893356 0.0015314131 -389.32611 0 Loop time of 0.322035 on 1 procs for 468 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 = -389.325925171 -389.326112045 -389.326112045 Force two-norm initial, final = 0.24839 2.90866e-06 Force max component initial, final = 0.186209 2.12577e-06 Final line search alpha, max atom move = 1 2.12577e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26712 | 0.26712 | 0.26712 | 0.0 | 82.95 Neigh | 0.012147 | 0.012147 | 0.012147 | 0.0 | 3.77 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 3.34 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.12 Other | | 0.03153 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 764089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764089 -389.3146 -389.3146 23.583042 -13.625586 -12.747421 97.122133 -389.3146 0 764100 -389.31462 -389.31462 -36.560406 -48.057551 -39.682682 -21.940986 -389.31462 0 764200 -389.31464 -389.31464 1.104057 0.39698096 1.2700751 1.6451149 -389.31464 0 764300 -389.31464 -389.31464 0.39979929 0.57234862 0.46250788 0.16454138 -389.31464 0 764400 -389.31464 -389.31464 0.4590978 0.69471873 0.10785278 0.57472187 -389.31464 0 764500 -389.31464 -389.31464 -0.16065428 -0.18633435 -0.20625386 -0.089374644 -389.31464 0 764600 -389.31464 -389.31464 -8.3596196e-05 0.001068724 9.7140312e-05 -0.0014166529 -389.31464 0 764700 -389.31464 -389.31464 -0.00010651032 -6.0785691e-05 -0.0001408072 -0.00011793806 -389.31464 0 764800 -389.31464 -389.31464 -1.1168444e-08 -1.817776e-08 1.4876932e-08 -3.0204505e-08 -389.31464 0 764819 -389.31464 -389.31464 -5.5189452e-07 -4.788521e-07 -6.9088591e-07 -4.8594556e-07 -389.31464 0 Loop time of 0.525373 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314596564 -389.314644729 -389.314644729 Force two-norm initial, final = 0.118171 1.16029e-09 Force max component initial, final = 0.115369 8.20755e-10 Final line search alpha, max atom move = 1 8.20755e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44605 | 0.44605 | 0.44605 | 0.0 | 84.90 Neigh | 0.0070863 | 0.0070863 | 0.0070863 | 0.0 | 1.35 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 3.15 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.13 Other | | 0.05484 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 764819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764819 -389.30727 -389.30727 -23.570223 -118.7968 -18.898351 66.984483 -389.30727 0 764900 -389.30731 -389.30731 1.2160737 1.8415915 0.66655757 1.1400721 -389.30731 0 765000 -389.30731 -389.30731 0.79351957 0.094660735 0.33860636 1.9472916 -389.30731 0 765100 -389.30731 -389.30731 0.80714307 0.96881418 1.0929068 0.35970827 -389.30731 0 765200 -389.30732 -389.30732 0.86324412 1.3182799 0.19967302 1.0717794 -389.30732 0 765300 -389.30732 -389.30732 0.057803504 0.046581538 0.085623237 0.041205735 -389.30732 0 765400 -389.30732 -389.30732 0.024070309 0.01667887 0.031915793 0.023616264 -389.30732 0 765500 -389.30732 -389.30732 0.012966586 0.026526289 -0.015146176 0.027519645 -389.30732 0 765600 -389.30732 -389.30732 2.6681793e-06 0.00034321943 0.00028064942 -0.00061586431 -389.30732 0 765635 -389.30732 -389.30732 -2.1046194e-05 0.00016632243 -0.00033149702 0.00010203601 -389.30732 0 Loop time of 0.587048 on 1 procs for 816 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307272788 -389.307315903 -389.307315903 Force two-norm initial, final = 0.164348 4.58706e-07 Force max component initial, final = 0.14112 3.93781e-07 Final line search alpha, max atom move = 1 3.93781e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50354 | 0.50354 | 0.50354 | 0.0 | 85.78 Neigh | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.41 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.15 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.14 Other | | 0.06159 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 765635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765635 -389.3087 -389.3087 -16.612174 -82.406459 -24.037129 56.607067 -389.3087 0 765700 -389.30877 -389.30877 -6.5101334 -6.8860892 -8.2406448 -4.4036662 -389.30877 0 765800 -389.30877 -389.30877 0.30765341 0.19737154 0.12605789 0.59953079 -389.30877 0 765900 -389.30877 -389.30877 0.42610928 0.7296451 0.90519609 -0.35651335 -389.30877 0 766000 -389.30877 -389.30877 0.012897115 0.053510865 0.024480605 -0.039300125 -389.30877 0 766100 -389.30877 -389.30877 0.0047376388 0.0062707642 0.0039435853 0.003998567 -389.30877 0 766200 -389.30877 -389.30877 -5.0758021e-05 -5.4837568e-05 -5.8355442e-05 -3.9081054e-05 -389.30877 0 766300 -389.30877 -389.30877 2.5921674e-07 7.8664605e-07 6.2609751e-07 -6.3509333e-07 -389.30877 0 766352 -389.30877 -389.30877 3.0863462e-07 5.2849352e-07 7.8071959e-08 3.1933837e-07 -389.30877 0 Loop time of 0.498608 on 1 procs for 717 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 = -389.308700269 -389.308770406 -389.308770406 Force two-norm initial, final = 0.126047 1.26652e-09 Force max component initial, final = 0.0978897 6.27855e-10 Final line search alpha, max atom move = 1 6.27855e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42477 | 0.42477 | 0.42477 | 0.0 | 85.19 Neigh | 0.0074492 | 0.0074492 | 0.0074492 | 0.0 | 1.49 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 3.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.13 Other | | 0.05007 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 766352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766352 -389.32111 -389.32111 -12.435035 -61.992059 -26.448015 51.134969 -389.32111 0 766400 -389.32122 -389.32122 -0.026827152 0.090451426 -0.16317967 -0.0077532139 -389.32122 0 766500 -389.32122 -389.32122 0.18373326 0.018267397 0.31528749 0.2176449 -389.32122 0 766600 -389.32122 -389.32122 0.0025744582 0.071614087 -0.0025177272 -0.061372985 -389.32122 0 766700 -389.32122 -389.32122 0.03295104 0.0065363014 0.049785401 0.042531419 -389.32122 0 766800 -389.32122 -389.32122 0.016778722 0.017164824 0.014519052 0.018652289 -389.32122 0 766847 -389.32122 -389.32122 -4.3955432e-06 -3.6623314e-05 2.4689816e-05 -1.253132e-06 -389.32122 0 Loop time of 0.358532 on 1 procs for 495 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 = -389.321105245 -389.321222993 -389.321222993 Force two-norm initial, final = 0.109661 1.77581e-07 Force max component initial, final = 0.0736386 4.35076e-08 Final line search alpha, max atom move = 1 4.35076e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29961 | 0.29961 | 0.29961 | 0.0 | 83.56 Neigh | 0.011031 | 0.011031 | 0.011031 | 0.0 | 3.08 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 3.19 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.03588 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766847 -389.34207 -389.34207 72.075424 117.45451 -7.3873824 106.15914 -389.34207 0 766900 -389.34218 -389.34218 -0.81821466 -0.90275979 0.073735231 -1.6256194 -389.34218 0 767000 -389.34218 -389.34218 -0.11833058 -0.11852639 -0.16844744 -0.068017909 -389.34218 0 767100 -389.34218 -389.34218 -0.43234753 -0.20185224 -0.46098254 -0.63420782 -389.34218 0 767200 -389.34218 -389.34218 -0.0022996253 -1.0532939 0.23490153 0.81149345 -389.34218 0 767300 -389.34218 -389.34218 0.011604316 0.0092814638 0.01120627 0.014325215 -389.34218 0 767400 -389.34218 -389.34218 -8.9674623e-05 -0.00045976923 -0.00010472657 0.00029547193 -389.34218 0 767500 -389.34218 -389.34218 -8.4266005e-05 -0.00013354748 -7.119178e-05 -4.8058751e-05 -389.34218 0 767600 -389.34218 -389.34218 2.9110397e-06 4.2300802e-07 1.0786941e-06 7.231417e-06 -389.34218 0 767700 -389.34218 -389.34218 6.1831661e-08 4.5246875e-08 1.5672495e-07 -1.6476839e-08 -389.34218 0 Loop time of 0.591333 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 = -389.342068277 -389.342184827 -389.342184827 Force two-norm initial, final = 0.191682 1.96494e-10 Force max component initial, final = 0.13952 1.86202e-10 Final line search alpha, max atom move = 1 1.86202e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50004 | 0.50004 | 0.50004 | 0.0 | 84.56 Neigh | 0.012068 | 0.012068 | 0.012068 | 0.0 | 2.04 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 3.14 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.13 Other | | 0.0597 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 767700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767700 -389.36834 -389.36834 114.64046 183.83368 1.137159 158.95053 -389.36834 0 767800 -389.36852 -389.36852 2.9368622 3.3801403 0.6348235 4.7956229 -389.36852 0 767900 -389.36853 -389.36853 -7.3454269 -6.1140813 -8.2464458 -7.6757537 -389.36853 0 768000 -389.36853 -389.36853 0.4105094 0.43833944 0.36364196 0.4295468 -389.36853 0 768100 -389.36853 -389.36853 -0.0035898318 -0.0078985601 0.01884306 -0.021713995 -389.36853 0 768200 -389.36853 -389.36853 -0.00039138122 -0.00034826622 -0.00043970031 -0.00038617713 -389.36853 0 768300 -389.36853 -389.36853 -2.4554489e-05 -3.5160528e-05 -1.7765285e-05 -2.0737655e-05 -389.36853 0 768400 -389.36853 -389.36853 -2.7271786e-07 -6.4421247e-08 -8.8333649e-07 1.2960416e-07 -389.36853 0 768500 -389.36853 -389.36853 -3.7020683e-11 -1.959513e-09 8.9010822e-10 9.5834269e-10 -389.36853 0 768502 -389.36853 -389.36853 -1.70084e-08 1.3569475e-08 -3.7254594e-08 -2.734008e-08 -389.36853 0 Loop time of 0.559946 on 1 procs for 802 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 = -389.368344081 -389.368530207 -389.368530207 Force two-norm initial, final = 0.2909 5.7753e-11 Force max component initial, final = 0.21839 4.42703e-11 Final line search alpha, max atom move = 1 4.42703e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47429 | 0.47429 | 0.47429 | 0.0 | 84.70 Neigh | 0.011099 | 0.011099 | 0.011099 | 0.0 | 1.98 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 3.12 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.13 Other | | 0.05624 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 768502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768502 -389.39618 -389.39618 121.29441 140.72613 11.248273 211.90884 -389.39618 0 768600 -389.39648 -389.39648 0.58816105 0.38104062 0.60466485 0.77877768 -389.39648 0 768700 -389.39648 -389.39648 -0.16958954 -0.26022661 -0.1196989 -0.1288431 -389.39648 0 768800 -389.39648 -389.39648 -0.12663683 0.05006381 -0.32328815 -0.10668616 -389.39648 0 768900 -389.39648 -389.39648 -0.69255108 -1.0009725 -0.62500942 -0.4516713 -389.39648 0 769000 -389.39648 -389.39648 -0.0039607631 -0.010012262 0.012735062 -0.014605089 -389.39648 0 769100 -389.39648 -389.39648 0.0013178608 0.001508976 0.0012570549 0.0011875515 -389.39648 0 769200 -389.39648 -389.39648 2.1395627e-06 -1.3503682e-05 9.7398511e-06 1.0182519e-05 -389.39648 0 769300 -389.39648 -389.39648 -5.8741385e-08 -2.2888097e-08 -8.7271771e-08 -6.6064286e-08 -389.39648 0 769377 -389.39648 -389.39648 5.8299935e-09 3.1474571e-09 7.5970251e-09 6.7454984e-09 -389.39648 0 Loop time of 0.593436 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 = -389.396178057 -389.396483771 -389.396483771 Force two-norm initial, final = 0.305368 1.82428e-11 Force max component initial, final = 0.251783 9.02944e-12 Final line search alpha, max atom move = 1 9.02944e-12 Iterations, force evaluations = 875 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 84.39 Neigh | 0.014368 | 0.014368 | 0.014368 | 0.0 | 2.42 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 3.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.14 Other | | 0.05878 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 769377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769377 -389.42241 -389.42241 -35.655533 1.2844418 0.34240843 -108.59345 -389.42241 0 769400 -389.42262 -389.42262 -3.2028678 -1.5407308 -0.8005391 -7.2673335 -389.42262 0 769500 -389.42266 -389.42266 0.1614716 0.51039216 -1.5487043 1.522727 -389.42266 0 769600 -389.42266 -389.42266 -0.09287162 -0.20918712 -0.18934244 0.1199147 -389.42266 0 769700 -389.42266 -389.42266 -0.060156204 -0.23919883 0.060661693 -0.001931476 -389.42266 0 769800 -389.42266 -389.42266 0.031355371 0.02330708 0.035783165 0.034975868 -389.42266 0 769900 -389.42266 -389.42266 0.00037053819 0.00031103967 0.0004088942 0.00039168071 -389.42266 0 770000 -389.42266 -389.42266 -7.512124e-07 1.0437724e-06 7.653844e-06 -1.0951254e-05 -389.42266 0 770037 -389.42266 -389.42266 -1.2157747e-05 -1.3616878e-05 -1.1999638e-05 -1.0856726e-05 -389.42266 0 Loop time of 0.449365 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422407646 -389.422661933 -389.422661933 Force two-norm initial, final = 0.136038 2.51717e-08 Force max component initial, final = 0.129052 1.61802e-08 Final line search alpha, max atom move = 1 1.61802e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3699 | 0.3699 | 0.3699 | 0.0 | 82.32 Neigh | 0.020469 | 0.020469 | 0.020469 | 0.0 | 4.56 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 3.27 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.13 Other | | 0.04361 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 64 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 : 770037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770037 -389.44213 -389.44213 -46.858539 -28.97428 -7.3346273 -104.26671 -389.44213 0 770100 -389.44229 -389.44229 2.9719103 2.8356839 3.3409794 2.7390676 -389.44229 0 770200 -389.4423 -389.4423 0.1436151 0.065055132 0.39203978 -0.026249626 -389.4423 0 770300 -389.4423 -389.4423 0.12347284 0.22465345 0.10422798 0.041537095 -389.4423 0 770400 -389.4423 -389.4423 0.038783536 0.087075778 -0.0043379251 0.033612755 -389.4423 0 770500 -389.4423 -389.4423 0.0030412911 0.001786227 0.0021469861 0.0051906602 -389.4423 0 770600 -389.4423 -389.4423 -0.0011685791 -0.0010257657 -0.00070948384 -0.0017704878 -389.4423 0 770622 -389.4423 -389.4423 7.1702285e-05 0.00059688436 0.00011483219 -0.0004966097 -389.4423 0 Loop time of 0.415906 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 = -389.442130056 -389.442302684 -389.442302684 Force two-norm initial, final = 0.132866 1.01385e-06 Force max component initial, final = 0.123899 7.09189e-07 Final line search alpha, max atom move = 1 7.09189e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34444 | 0.34444 | 0.34444 | 0.0 | 82.82 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 3.60 Comm | 0.013656 | 0.013656 | 0.013656 | 0.0 | 3.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04216 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 770622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770622 -389.44913 -389.44913 -0.65344635 -4.8586521 -14.115732 17.014045 -389.44913 0 770700 -389.44914 -389.44914 -0.62061914 -0.32649013 -0.94467302 -0.59069429 -389.44914 0 770800 -389.44914 -389.44914 0.061885706 -0.12698741 0.17687697 0.13576756 -389.44914 0 770900 -389.44914 -389.44914 0.033859553 0.083682223 -0.0074782242 0.025374662 -389.44914 0 771000 -389.44914 -389.44914 -0.0031023254 -0.0092904203 -0.0013676449 0.0013510889 -389.44914 0 771047 -389.44914 -389.44914 -0.00033363525 0.00099453719 -0.00035341673 -0.0016420262 -389.44914 0 Loop time of 0.272069 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449130745 -389.449139954 -389.449139954 Force two-norm initial, final = 0.0292559 4.74807e-06 Force max component initial, final = 0.0202155 1.95095e-06 Final line search alpha, max atom move = 1 1.95095e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23437 | 0.23437 | 0.23437 | 0.0 | 86.14 Neigh | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.45 Comm | 0.0084717 | 0.0084717 | 0.0084717 | 0.0 | 3.11 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.13 Other | | 0.02758 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 771047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771047 -389.43894 -389.43894 -138.82613 -112.63286 -50.058717 -253.78681 -389.43894 0 771100 -389.43933 -389.43933 3.015566 3.7437256 5.1221347 0.18083762 -389.43933 0 771200 -389.43938 -389.43938 -0.9475016 -0.97980427 -1.142237 -0.72046356 -389.43938 0 771300 -389.43938 -389.43938 -0.60973522 -0.54113021 -0.91866446 -0.36941099 -389.43938 0 771400 -389.43938 -389.43938 2.3904307 3.2542182 1.6106181 2.3064559 -389.43938 0 771500 -389.43938 -389.43938 -0.049737982 0.041344677 -0.044835451 -0.14572317 -389.43938 0 771600 -389.43938 -389.43938 -0.035256508 -0.11361306 -0.053331068 0.061174603 -389.43938 0 771700 -389.43938 -389.43938 0.082263037 0.14575625 0.1231032 -0.022070336 -389.43938 0 771731 -389.43938 -389.43938 -0.015653671 0.016354601 0.030375337 -0.093690952 -389.43938 0 Loop time of 0.484587 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438936877 -389.439383408 -389.439383408 Force two-norm initial, final = 0.336718 0.000140501 Force max component initial, final = 0.301541 0.000111328 Final line search alpha, max atom move = 1 0.000111328 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39251 | 0.39251 | 0.39251 | 0.0 | 81.00 Neigh | 0.027451 | 0.027451 | 0.027451 | 0.0 | 5.66 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 3.33 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.12 Other | | 0.04774 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 771731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771731 -389.40539 -389.40539 -113.03112 -137.39506 -51.360081 -150.33822 -389.40539 0 771800 -389.40557 -389.40557 -1.3207882 -3.8164326 1.0071614 -1.1530935 -389.40557 0 771900 -389.40558 -389.40558 -0.1261668 0.12359886 -0.51958683 0.017487578 -389.40558 0 772000 -389.40558 -389.40558 -0.013914361 -0.014544455 -0.010918745 -0.016279884 -389.40558 0 772100 -389.40558 -389.40558 -0.023893844 -0.02149366 -0.027987946 -0.022199925 -389.40558 0 772200 -389.40558 -389.40558 -0.00037848612 -0.00011590309 -0.00084079808 -0.0001787572 -389.40558 0 772300 -389.40558 -389.40558 -0.0017122046 -0.0020199818 -0.0019583708 -0.0011582613 -389.40558 0 772400 -389.40558 -389.40558 -0.0010501737 -0.0022382307 -0.00034172327 -0.00057056699 -389.40558 0 772412 -389.40558 -389.40558 -0.0035473813 -0.0037835636 -0.0035625689 -0.0032960113 -389.40558 0 Loop time of 0.475079 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405393265 -389.405577694 -389.405577694 Force two-norm initial, final = 0.253126 7.33543e-06 Force max component initial, final = 0.178585 4.49413e-06 Final line search alpha, max atom move = 1 4.49413e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40085 | 0.40085 | 0.40085 | 0.0 | 84.38 Neigh | 0.0098403 | 0.0098403 | 0.0098403 | 0.0 | 2.07 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 3.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.14 Other | | 0.04855 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772412 -389.34047 -389.34047 67.183011 -16.50274 -16.500271 234.55204 -389.34047 0 772500 -389.34206 -389.34206 1.1290303 1.1633308 1.4193226 0.80443744 -389.34206 0 772600 -389.34206 -389.34206 0.027031335 0.010923207 0.026707529 0.043463268 -389.34206 0 772700 -389.34206 -389.34206 0.019910267 0.0088373403 0.066501848 -0.015608387 -389.34206 0 772751 -389.34206 -389.34206 -0.010804996 -0.013743305 -0.00019763329 -0.018474048 -389.34206 0 Loop time of 0.25525 on 1 procs for 339 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 = -389.34047077 -389.342061132 -389.342061132 Force two-norm initial, final = 0.319585 6.25517e-05 Force max component initial, final = 0.27858 2.19392e-05 Final line search alpha, max atom move = 1 2.19392e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20273 | 0.20273 | 0.20273 | 0.0 | 79.42 Neigh | 0.01867 | 0.01867 | 0.01867 | 0.0 | 7.31 Comm | 0.0086575 | 0.0086575 | 0.0086575 | 0.0 | 3.39 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.13 Other | | 0.02479 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 772751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772751 -389.24933 -389.24933 217.98189 101.58877 30.459858 521.89704 -389.24933 0 772800 -389.25361 -389.25361 25.085945 -6.7687319 52.996311 29.030255 -389.25361 0 772900 -389.25374 -389.25374 -0.61564753 -3.1646364 0.89860688 0.41908693 -389.25374 0 773000 -389.25374 -389.25374 0.18096814 0.20208599 0.25125118 0.089567264 -389.25374 0 773100 -389.25374 -389.25374 0.37872527 0.14840805 0.82910147 0.15866628 -389.25374 0 773200 -389.25374 -389.25374 0.062843236 0.055015457 -0.011621292 0.14513554 -389.25374 0 773300 -389.25374 -389.25374 0.10988022 0.045907496 0.0047335237 0.27899963 -389.25374 0 773400 -389.25374 -389.25374 0.045391917 0.13951265 0.014553086 -0.017889982 -389.25374 0 773500 -389.25374 -389.25374 5.1797776e-05 -0.003191233 0.00085420638 0.00249242 -389.25374 0 773600 -389.25374 -389.25374 -0.00022742837 -0.00021886367 -0.00023891612 -0.00022450532 -389.25374 0 773663 -389.25374 -389.25374 2.3254694e-05 2.7186369e-05 2.2481659e-05 2.0096055e-05 -389.25374 0 Loop time of 0.636932 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24932882 -389.253738286 -389.253738286 Force two-norm initial, final = 0.678977 5.43225e-08 Force max component initial, final = 0.619925 3.23078e-08 Final line search alpha, max atom move = 1 3.23078e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52893 | 0.52893 | 0.52893 | 0.0 | 83.04 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 3.54 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 3.23 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.13 Other | | 0.06384 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773663 -389.14334 -389.14334 354.41375 218.80961 95.905945 748.52569 -389.14334 0 773700 -389.15054 -389.15054 53.149703 84.268071 115.42977 -40.248738 -389.15054 0 773800 -389.15091 -389.15091 3.2448731 9.6264852 -1.8285364 1.9366705 -389.15091 0 773900 -389.15093 -389.15093 0.027744478 -0.07406267 0.22690521 -0.069609101 -389.15093 0 774000 -389.15093 -389.15093 0.0095773161 0.0059047351 0.0053081684 0.017519045 -389.15093 0 774100 -389.15093 -389.15093 9.0199084e-09 -2.7166144e-07 8.7807707e-08 2.1091346e-07 -389.15093 0 774200 -389.15093 -389.15093 1.1130459e-06 1.1435975e-06 1.1094314e-06 1.0861089e-06 -389.15093 0 774300 -389.15093 -389.15093 -3.8698648e-08 -3.4834947e-08 -4.3497282e-08 -3.7763715e-08 -389.15093 0 774314 -389.15093 -389.15093 4.8193063e-09 1.0137576e-08 1.3409393e-08 -9.0890498e-09 -389.15093 0 Loop time of 0.447638 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143341602 -389.150925472 -389.150925472 Force two-norm initial, final = 0.985244 2.3981e-11 Force max component initial, final = 0.889398 1.59398e-11 Final line search alpha, max atom move = 1 1.59398e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36183 | 0.36183 | 0.36183 | 0.0 | 80.83 Neigh | 0.027495 | 0.027495 | 0.027495 | 0.0 | 6.14 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 3.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.04264 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774314 -389.03081 -389.03081 345.13432 143.42878 68.801552 823.17263 -389.03081 0 774400 -389.03976 -389.03976 -6.1395139 -1.7960812 -11.183615 -5.4388457 -389.03976 0 774500 -389.03981 -389.03981 -1.13314 -1.2141941 -1.1813536 -1.0038723 -389.03981 0 774600 -389.03981 -389.03981 0.16418559 0.039266682 -0.40310557 0.85639567 -389.03981 0 774700 -389.03981 -389.03981 -0.0047489811 -0.0064537262 -0.013735551 0.0059423341 -389.03981 0 774800 -389.03981 -389.03981 -0.030717272 -0.026420183 -0.029580837 -0.036150795 -389.03981 0 774900 -389.03981 -389.03981 -0.0095286019 -0.011280916 0.0088833327 -0.026188222 -389.03981 0 775000 -389.03981 -389.03981 -0.00045730707 -0.0036661007 0.0015022343 0.00079194521 -389.03981 0 775100 -389.03981 -389.03981 1.7882588e-05 -2.5498045e-05 2.7143666e-05 5.2002143e-05 -389.03981 0 775200 -389.03981 -389.03981 -6.4788697e-05 -8.0728e-05 -6.1861047e-05 -5.1777043e-05 -389.03981 0 775300 -389.03981 -389.03981 -1.1628747e-06 -5.4561304e-07 -1.6869167e-06 -1.2560944e-06 -389.03981 0 775400 -389.03981 -389.03981 8.4688385e-08 8.5585006e-08 7.9104546e-08 8.9375605e-08 -389.03981 0 775457 -389.03981 -389.03981 -4.474778e-08 -4.553008e-08 -4.6742638e-08 -4.1970621e-08 -389.03981 0 Loop time of 0.802492 on 1 procs for 1143 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030809194 -389.039809866 -389.039809866 Force two-norm initial, final = 1.0489 9.2338e-11 Force max component initial, final = 0.978594 5.55961e-11 Final line search alpha, max atom move = 1 5.55961e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65815 | 0.65815 | 0.65815 | 0.0 | 82.01 Neigh | 0.035817 | 0.035817 | 0.035817 | 0.0 | 4.46 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 3.30 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.13 Other | | 0.08082 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775457 -388.91843 -388.91843 440.4965 277.49558 147.03108 896.96284 -388.91843 0 775500 -388.92801 -388.92801 -22.198598 -90.839171 36.017904 -11.774526 -388.92801 0 775600 -388.92833 -388.92833 -1.5017378 -1.0160192 -2.4624781 -1.026716 -388.92833 0 775700 -388.92834 -388.92834 -1.3000633 -0.78699232 -1.730928 -1.3822696 -388.92834 0 775800 -388.92834 -388.92834 -0.048808939 -0.1256578 -0.048986925 0.028217908 -388.92834 0 775900 -388.92834 -388.92834 -0.029458535 -0.084384519 -0.051361752 0.047370666 -388.92834 0 776000 -388.92834 -388.92834 -0.021528701 -0.020718542 0.015978323 -0.059845883 -388.92834 0 776100 -388.92834 -388.92834 -0.0063836377 0.00029304951 -0.019465211 2.1248524e-05 -388.92834 0 776105 -388.92834 -388.92834 0.0019623968 0.0038573133 3.9561201e-05 0.001990316 -388.92834 0 Loop time of 0.468774 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 = -388.918427437 -388.928338074 -388.928338074 Force two-norm initial, final = 1.18237 1.31335e-05 Force max component initial, final = 1.06696 4.59167e-06 Final line search alpha, max atom move = 1 4.59167e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37838 | 0.37838 | 0.37838 | 0.0 | 80.72 Neigh | 0.027655 | 0.027655 | 0.027655 | 0.0 | 5.90 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 3.36 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.12 Other | | 0.04627 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776105 -388.81482 -388.81482 512.06906 401.23736 215.07989 919.88994 -388.81482 0 776200 -388.8265 -388.8265 -9.0458103 -14.975053 -14.124186 1.9618083 -388.8265 0 776300 -388.82657 -388.82657 0.87750787 1.0263594 0.76514672 0.84101752 -388.82657 0 776400 -388.82657 -388.82657 0.013089502 0.012863355 -0.0026365592 0.02904171 -388.82657 0 776500 -388.82657 -388.82657 0.052189502 0.062088253 0.15561641 -0.061136158 -388.82657 0 776600 -388.82657 -388.82657 -0.00033741419 -0.00036990353 -0.00037069623 -0.00027164281 -388.82657 0 776700 -388.82657 -388.82657 7.7328915e-05 8.9661286e-05 0.00017501832 -3.2692859e-05 -388.82657 0 776800 -388.82657 -388.82657 -4.1527154e-08 -6.8905099e-08 -1.2287892e-07 6.7202557e-08 -388.82657 0 776900 -388.82657 -388.82657 -3.2657181e-08 -1.301328e-07 -3.0051344e-08 6.2212604e-08 -388.82657 0 777000 -388.82657 -388.82657 -3.668386e-09 -7.5173151e-09 4.9331119e-09 -8.4209547e-09 -388.82657 0 777006 -388.82657 -388.82657 -1.5487445e-09 -6.1355642e-09 5.3045927e-09 -3.8152621e-09 -388.82657 0 Loop time of 0.660339 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814822431 -388.82657155 -388.82657155 Force two-norm initial, final = 1.27133 1.09533e-11 Force max component initial, final = 1.09496 7.30943e-12 Final line search alpha, max atom move = 1 7.30943e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53262 | 0.53262 | 0.53262 | 0.0 | 80.66 Neigh | 0.038457 | 0.038457 | 0.038457 | 0.0 | 5.82 Comm | 0.022344 | 0.022344 | 0.022344 | 0.0 | 3.38 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.0659 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 777006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777006 -388.80816 -388.80816 9.3370408 -33.435258 -13.493745 74.940125 -388.80816 0 777100 -388.80833 -388.80833 0.47529048 0.95475772 0.14369657 0.32741716 -388.80833 0 777200 -388.80833 -388.80833 0.43761132 0.94160051 -0.14555935 0.51679282 -388.80833 0 777300 -388.80833 -388.80833 0.1623073 0.021962999 0.26127042 0.20368849 -388.80833 0 777400 -388.80833 -388.80833 0.03207753 0.057174424 0.076347207 -0.037289041 -388.80833 0 777500 -388.80833 -388.80833 5.8740248e-05 -7.0565877e-05 -2.4452468e-05 0.00027123909 -388.80833 0 777504 -388.80833 -388.80833 0.0022681179 0.0070095947 0.0027178196 -0.0029230607 -388.80833 0 Loop time of 0.341682 on 1 procs for 498 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 = -388.808158205 -388.808325451 -388.808325451 Force two-norm initial, final = 0.107307 9.6408e-06 Force max component initial, final = 0.0892797 8.35184e-06 Final line search alpha, max atom move = 1 8.35184e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28896 | 0.28896 | 0.28896 | 0.0 | 84.57 Neigh | 0.006294 | 0.006294 | 0.006294 | 0.0 | 1.84 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 3.18 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03504 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 777504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777504 -388.70892 -388.70892 463.60313 346.53324 182.91036 861.36581 -388.70892 0 777600 -388.72115 -388.72115 -28.366236 -12.048855 -36.434112 -36.61574 -388.72115 0 777700 -388.72131 -388.72131 4.1660957 4.8203641 3.3961395 4.2817834 -388.72131 0 777800 -388.72132 -388.72132 0.15589035 0.18184371 -0.38429818 0.67012553 -388.72132 0 777900 -388.72132 -388.72132 -0.045841113 0.090365817 -0.097215271 -0.13067389 -388.72132 0 777961 -388.72132 -388.72132 0.040925732 0.076506798 0.03422782 0.012042579 -388.72132 0 Loop time of 0.350891 on 1 procs for 457 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 = -388.708918603 -388.721317749 -388.721317749 Force two-norm initial, final = 1.17112 0.000110286 Force max component initial, final = 1.02624 9.12477e-05 Final line search alpha, max atom move = 1 9.12477e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26499 | 0.26499 | 0.26499 | 0.0 | 75.52 Neigh | 0.040762 | 0.040762 | 0.040762 | 0.0 | 11.62 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 3.57 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.03213 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 777961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777961 -388.64551 -388.64551 420.0012 377.56226 176.2448 706.19653 -388.64551 0 778000 -388.65731 -388.65731 -12.777808 11.26093 -40.694831 -8.8995249 -388.65731 0 778100 -388.6591 -388.6591 1.5698741 2.7808233 4.2970073 -2.3682084 -388.6591 0 778200 -388.65943 -388.65943 -0.70198354 -0.77903905 -1.5416409 0.21472936 -388.65943 0 778300 -388.65944 -388.65944 -0.57979538 -0.30807246 -1.2353915 -0.19592222 -388.65944 0 778400 -388.65944 -388.65944 -0.12402256 -0.67947643 0.20349301 0.10391574 -388.65944 0 778500 -388.65944 -388.65944 0.11236512 0.11836019 0.11828545 0.10044973 -388.65944 0 778590 -388.65944 -388.65944 0.011798077 0.046296369 0.0066630713 -0.017565209 -388.65944 0 Loop time of 0.465502 on 1 procs for 629 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 = -388.645511807 -388.659439276 -388.659439276 Force two-norm initial, final = 1.01381 6.77582e-05 Force max component initial, final = 0.842232 5.52981e-05 Final line search alpha, max atom move = 1 5.52981e-05 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36358 | 0.36358 | 0.36358 | 0.0 | 78.11 Neigh | 0.04063 | 0.04063 | 0.04063 | 0.0 | 8.73 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 3.46 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.13 Other | | 0.04446 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 119 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 : 778590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778590 -388.61238 -388.61238 273.94039 322.83745 84.317237 414.66647 -388.61238 0 778600 -388.61748 -388.61748 -85.690558 -52.014598 -230.32544 25.268361 -388.61748 0 778700 -388.62258 -388.62258 -57.161852 -61.160821 -51.208629 -59.116106 -388.62258 0 778800 -388.62273 -388.62273 0.83596996 1.3362716 4.5905998 -3.4189615 -388.62273 0 778900 -388.62274 -388.62274 -0.89223788 -0.50910215 -0.93443005 -1.2331814 -388.62274 0 779000 -388.62275 -388.62275 -0.16740066 -0.87866899 -1.2973325 1.6737995 -388.62275 0 779100 -388.62275 -388.62275 -0.27484008 -0.045509867 -0.55021983 -0.22879056 -388.62275 0 779200 -388.62275 -388.62275 -0.10022694 -0.1713281 -0.029764667 -0.099588072 -388.62275 0 779300 -388.62275 -388.62275 -0.034365947 -0.041013379 0.15089773 -0.21298219 -388.62275 0 779400 -388.62275 -388.62275 0.00063457121 -0.0097336198 0.02200118 -0.010363846 -388.62275 0 779500 -388.62275 -388.62275 -0.00087303924 -0.0008833436 -0.00095801206 -0.00077776206 -388.62275 0 779600 -388.62275 -388.62275 5.1086784e-06 -2.548241e-05 -3.0575212e-05 7.1383657e-05 -388.62275 0 779700 -388.62275 -388.62275 5.9979852e-08 2.6170203e-08 7.3079273e-08 8.0690079e-08 -388.62275 0 779800 -388.62275 -388.62275 -3.7242346e-09 1.4901573e-09 -9.5794681e-09 -3.083393e-09 -388.62275 0 779836 -388.62275 -388.62275 -4.8709954e-09 -4.5388823e-09 -6.212859e-09 -3.861245e-09 -388.62275 0 Loop time of 0.84923 on 1 procs for 1246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612381149 -388.622746629 -388.622746629 Force two-norm initial, final = 0.664465 1.14623e-11 Force max component initial, final = 0.495248 7.43134e-12 Final line search alpha, max atom move = 1 7.43134e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69051 | 0.69051 | 0.69051 | 0.0 | 81.31 Neigh | 0.046348 | 0.046348 | 0.046348 | 0.0 | 5.46 Comm | 0.028107 | 0.028107 | 0.028107 | 0.0 | 3.31 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.14 Other | | 0.08286 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779836 -388.59751 -388.59751 339.59476 395.02571 106.89677 516.86181 -388.59751 0 779900 -388.61053 -388.61053 73.771613 150.26327 0.64603782 70.405529 -388.61053 0 780000 -388.61556 -388.61556 3.0641037 1.1936295 2.6384229 5.3602589 -388.61556 0 780100 -388.61573 -388.61573 1.2128075 1.6122958 0.91051417 1.1156126 -388.61573 0 780200 -388.61575 -388.61575 -2.2729052 0.2985563 -5.8731173 -1.2441547 -388.61575 0 780300 -388.61575 -388.61575 0.53326457 0.86852091 0.5750218 0.15625099 -388.61575 0 780400 -388.61575 -388.61575 0.070283128 0.082046802 -0.18381974 0.31262232 -388.61575 0 780500 -388.61575 -388.61575 -0.091047744 -0.18140955 -0.08802405 -0.0037096285 -388.61575 0 780600 -388.61575 -388.61575 0.21465472 0.17588759 0.13912635 0.32895022 -388.61575 0 780700 -388.61575 -388.61575 -0.0010887272 -0.0032751041 0.013664155 -0.013655233 -388.61575 0 780764 -388.61575 -388.61575 -0.019548903 -0.048001513 -0.015961093 0.0053158981 -388.61575 0 Loop time of 0.68973 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597514664 -388.615747825 -388.615747825 Force two-norm initial, final = 0.807748 6.24059e-05 Force max component initial, final = 0.61807 5.75429e-05 Final line search alpha, max atom move = 1 5.75429e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52798 | 0.52798 | 0.52798 | 0.0 | 76.55 Neigh | 0.071801 | 0.071801 | 0.071801 | 0.0 | 10.41 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 3.55 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.12 Other | | 0.06447 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 207 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 : 780764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780764 -388.63232 -388.63232 324.97873 373.82782 175.40491 425.70345 -388.63232 0 780800 -388.636 -388.636 -51.401583 -144.0834 20.073764 -30.195116 -388.636 0 780900 -388.63647 -388.63647 -2.5789089 -2.5846157 -2.5746688 -2.5774422 -388.63647 0 781000 -388.63648 -388.63648 1.0548087 1.6713074 0.13452555 1.3585931 -388.63648 0 781100 -388.63648 -388.63648 0.36532891 0.30532788 0.4821282 0.30853065 -388.63648 0 781200 -388.63648 -388.63648 0.028609956 0.04339122 0.042464895 -2.6245466e-05 -388.63648 0 781300 -388.63648 -388.63648 0.0097582586 0.035602389 0.021395802 -0.027723416 -388.63648 0 781400 -388.63648 -388.63648 0.016203689 0.029697118 0.034886009 -0.015972062 -388.63648 0 781500 -388.63648 -388.63648 -0.00073656199 0.0012333326 -0.00084509842 -0.0025979201 -388.63648 0 781600 -388.63648 -388.63648 4.5832235e-06 3.2323965e-06 1.0215967e-05 3.0130692e-07 -388.63648 0 781700 -388.63648 -388.63648 2.9483691e-07 1.9657853e-06 -1.841297e-06 7.6002241e-07 -388.63648 0 781800 -388.63648 -388.63648 -2.3410524e-08 6.8172494e-08 -2.4524643e-07 1.0684237e-07 -388.63648 0 781851 -388.63648 -388.63648 7.655683e-09 7.8245192e-09 2.1738681e-09 1.2968662e-08 -388.63648 0 Loop time of 0.778427 on 1 procs for 1087 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632318146 -388.636484277 -388.636484277 Force two-norm initial, final = 0.721257 2.79048e-11 Force max component initial, final = 0.510447 1.55547e-11 Final line search alpha, max atom move = 1 1.55547e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64635 | 0.64635 | 0.64635 | 0.0 | 83.03 Neigh | 0.025511 | 0.025511 | 0.025511 | 0.0 | 3.28 Comm | 0.025418 | 0.025418 | 0.025418 | 0.0 | 3.27 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.14 Other | | 0.07987 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 781851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781851 -388.65164 -388.65164 133.47142 157.59486 42.844719 199.97467 -388.65164 0 781900 -388.65234 -388.65234 -15.426682 -42.780608 2.876689 -6.3761266 -388.65234 0 782000 -388.65242 -388.65242 -0.37314449 -0.45218631 -0.25048283 -0.41676435 -388.65242 0 782100 -388.65242 -388.65242 0.28705645 0.13073268 0.29690427 0.43353241 -388.65242 0 782200 -388.65242 -388.65242 -0.27158393 0.18059573 -0.22392947 -0.77141805 -388.65242 0 782300 -388.65242 -388.65242 -0.14936609 -0.07836335 -0.24860807 -0.12112686 -388.65242 0 782400 -388.65242 -388.65242 -0.033605113 -0.047536751 -0.026105113 -0.027173476 -388.65242 0 782433 -388.65242 -388.65242 0.0077080801 0.0064489045 0.0091674595 0.0075078763 -388.65242 0 Loop time of 0.414401 on 1 procs for 582 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 = -388.651636808 -388.652416866 -388.652416866 Force two-norm initial, final = 0.31461 2.36978e-05 Force max component initial, final = 0.239987 1.1006e-05 Final line search alpha, max atom move = 1 1.1006e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33184 | 0.33184 | 0.33184 | 0.0 | 80.08 Neigh | 0.026732 | 0.026732 | 0.026732 | 0.0 | 6.45 Comm | 0.014107 | 0.014107 | 0.014107 | 0.0 | 3.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.14 Other | | 0.04104 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 782433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782433 -388.65847 -388.65847 52.01774 62.258464 17.144184 76.65057 -388.65847 0 782500 -388.65858 -388.65858 -0.96123017 -0.54636269 0.11625934 -2.4535872 -388.65858 0 782600 -388.65858 -388.65858 0.19538237 0.14760216 0.28203876 0.15650618 -388.65858 0 782700 -388.65858 -388.65858 0.24274175 0.58560568 0.10289552 0.039724034 -388.65858 0 782800 -388.65858 -388.65858 0.013012469 0.05078978 -0.0087931133 -0.0029592602 -388.65858 0 782900 -388.65858 -388.65858 0.17448994 0.11042375 0.28241742 0.13062864 -388.65858 0 783000 -388.65858 -388.65858 0.01388603 0.014945838 0.012889427 0.013822825 -388.65858 0 783100 -388.65858 -388.65858 0.013425882 0.014693463 0.011866484 0.013717697 -388.65858 0 783200 -388.65858 -388.65858 -3.3823379e-07 -9.3845674e-06 5.317464e-06 3.052402e-06 -388.65858 0 783300 -388.65858 -388.65858 2.343085e-06 6.4968553e-06 1.7302295e-06 -1.1978297e-06 -388.65858 0 783400 -388.65858 -388.65858 -5.8210466e-10 -5.8707101e-10 3.8120793e-09 -4.9713223e-09 -388.65858 0 783403 -388.65858 -388.65858 -3.8535362e-09 1.0770941e-08 -1.3618251e-08 -8.7132986e-09 -388.65858 0 Loop time of 0.635977 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658474901 -388.658581628 -388.658581628 Force two-norm initial, final = 0.122077 2.34912e-11 Force max component initial, final = 0.0920186 1.63509e-11 Final line search alpha, max atom move = 1 1.63509e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54002 | 0.54002 | 0.54002 | 0.0 | 84.91 Neigh | 0.010791 | 0.010791 | 0.010791 | 0.0 | 1.70 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.14 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.13 Other | | 0.06418 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 783403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783403 -388.65312 -388.65312 -43.869818 -53.11705 -14.300206 -64.192199 -388.65312 0 783500 -388.6532 -388.6532 -1.499379 -0.98167443 -1.6029387 -1.9135237 -388.6532 0 783600 -388.6532 -388.6532 0.10646891 0.09799663 0.1142724 0.10713771 -388.6532 0 783700 -388.6532 -388.6532 0.091169498 0.13195513 0.0052860501 0.13626731 -388.6532 0 783800 -388.6532 -388.6532 0.11773504 0.085298635 0.11439935 0.15350713 -388.6532 0 783900 -388.6532 -388.6532 0.0012422039 -0.0015824299 0.00090818126 0.0044008605 -388.6532 0 784000 -388.6532 -388.6532 0.00017554041 0.00027409222 -0.00027548431 0.00052801333 -388.6532 0 784100 -388.6532 -388.6532 1.0873438e-05 -6.6949989e-05 9.1193726e-06 9.0450931e-05 -388.6532 0 784200 -388.6532 -388.6532 1.7239127e-07 8.3120473e-07 1.2093827e-06 -1.5234136e-06 -388.6532 0 784293 -388.6532 -388.6532 1.4279062e-08 -5.0109427e-09 -1.0078656e-07 1.4863469e-07 -388.6532 0 Loop time of 0.591233 on 1 procs for 890 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 = -388.653119485 -388.65319742 -388.65319742 Force two-norm initial, final = 0.102946 2.18185e-10 Force max component initial, final = 0.077072 1.78452e-10 Final line search alpha, max atom move = 1 1.78452e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 85.57 Neigh | 0.0042605 | 0.0042605 | 0.0042605 | 0.0 | 0.72 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.13 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.14 Other | | 0.0616 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 784293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784293 -388.63718 -388.63718 -122.16039 -147.78584 -38.613588 -180.08173 -388.63718 0 784300 -388.63751 -388.63751 -12.874874 -14.982374 -12.594405 -11.047843 -388.63751 0 784400 -388.63784 -388.63784 0.27112208 1.4833541 2.3344442 -3.004432 -388.63784 0 784500 -388.63785 -388.63785 -0.10336732 0.035771241 -0.067184377 -0.27868881 -388.63785 0 784600 -388.63785 -388.63785 -0.14434257 0.26755369 -0.17778767 -0.52279373 -388.63785 0 784700 -388.63785 -388.63785 0.015642305 0.067053732 -0.010550249 -0.0095765691 -388.63785 0 784800 -388.63785 -388.63785 -0.0002829039 0.002639303 -0.001279166 -0.0022088487 -388.63785 0 784900 -388.63785 -388.63785 0.013376819 0.015088823 0.019023794 0.0060178386 -388.63785 0 785000 -388.63785 -388.63785 -8.5781671e-06 5.8251866e-05 -7.8273858e-05 -5.7125097e-06 -388.63785 0 785052 -388.63785 -388.63785 0.0031643502 0.0025777334 0.0011234269 0.0057918903 -388.63785 0 Loop time of 0.508407 on 1 procs for 759 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637182997 -388.637846828 -388.637846828 Force two-norm initial, final = 0.287589 7.74108e-06 Force max component initial, final = 0.21619 6.9527e-06 Final line search alpha, max atom move = 1 6.9527e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42295 | 0.42295 | 0.42295 | 0.0 | 83.19 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 3.54 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 3.22 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.05029 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 785052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785052 -388.61426 -388.61426 -223.85639 -240.67975 -115.10911 -315.78031 -388.61426 0 785100 -388.61664 -388.61664 -12.727444 -10.659446 -14.499132 -13.023754 -388.61664 0 785200 -388.61697 -388.61697 -0.52457278 -0.28095302 0.4760715 -1.7688368 -388.61697 0 785300 -388.61698 -388.61698 -0.64962417 -0.63930556 -0.11827389 -1.1912931 -388.61698 0 785400 -388.61698 -388.61698 -0.47438711 -0.82406581 -0.59382228 -0.0052732489 -388.61698 0 785500 -388.61698 -388.61698 -0.00018704463 0.035007975 0.058165415 -0.093734525 -388.61698 0 785600 -388.61698 -388.61698 0.0044085222 -0.012118292 0.0057681224 0.019575736 -388.61698 0 785700 -388.61698 -388.61698 0.002926833 0.0019203504 0.0015099441 0.0053502046 -388.61698 0 785800 -388.61698 -388.61698 9.3618848e-08 1.0805779e-05 -1.1219994e-05 6.9507166e-07 -388.61698 0 785900 -388.61698 -388.61698 -1.142827e-08 -5.220966e-08 -4.5280306e-08 6.3205157e-08 -388.61698 0 785990 -388.61698 -388.61698 4.784771e-09 4.9180324e-09 5.385511e-09 4.0507696e-09 -388.61698 0 Loop time of 0.645395 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614258717 -388.616982092 -388.616982092 Force two-norm initial, final = 0.503593 1.0321e-11 Force max component initial, final = 0.378975 6.45828e-12 Final line search alpha, max atom move = 1 6.45828e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53711 | 0.53711 | 0.53711 | 0.0 | 83.22 Neigh | 0.022651 | 0.022651 | 0.022651 | 0.0 | 3.51 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.13 Other | | 0.06393 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 785990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785990 -388.59942 -388.59942 -426.40145 -546.21549 -169.08722 -563.90164 -388.59942 0 786000 -388.60585 -388.60585 -313.54607 -240.62352 -416.40439 -283.61029 -388.60585 0 786100 -388.61854 -388.61854 11.939171 27.714705 -13.268272 21.37108 -388.61854 0 786200 -388.6203 -388.6203 -14.083571 -28.803705 -18.799267 5.352259 -388.6203 0 786300 -388.62052 -388.62052 -2.0630489 -2.1639508 -2.0617687 -1.9634274 -388.62052 0 786400 -388.62055 -388.62055 10.775686 5.1702125 21.864499 5.2923452 -388.62055 0 786500 -388.62055 -388.62055 -0.17081054 -0.17553007 -0.16474688 -0.17215466 -388.62055 0 786600 -388.62055 -388.62055 -0.044819937 -0.065200943 -0.023026309 -0.046232558 -388.62055 0 786700 -388.62055 -388.62055 0.16196839 0.16681762 0.16701664 0.15207091 -388.62055 0 786800 -388.62055 -388.62055 0.0095200826 0.012705943 0.017106408 -0.0012521037 -388.62055 0 786900 -388.62055 -388.62055 8.7980381e-05 6.5896889e-05 7.7493883e-05 0.00012055037 -388.62055 0 786928 -388.62055 -388.62055 -2.1877307e-05 -2.9931227e-05 -3.5380963e-05 -3.1973212e-07 -388.62055 0 Loop time of 0.699396 on 1 procs for 938 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59942097 -388.620551373 -388.620551373 Force two-norm initial, final = 0.975399 6.48972e-08 Force max component initial, final = 0.676222 4.22941e-08 Final line search alpha, max atom move = 1 4.22941e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55044 | 0.55044 | 0.55044 | 0.0 | 78.70 Neigh | 0.057008 | 0.057008 | 0.057008 | 0.0 | 8.15 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 3.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.13 Other | | 0.06709 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 170 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 : 786928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786928 -388.64542 -388.64542 -380.63529 -352.2472 -116.52104 -673.13761 -388.64542 0 787000 -388.65757 -388.65757 12.098519 30.434055 28.420869 -22.559368 -388.65757 0 787100 -388.65815 -388.65815 -1.1600338 -13.50782 -2.3171628 12.344881 -388.65815 0 787200 -388.65816 -388.65816 1.1313105 1.1976355 1.3989229 0.79737326 -388.65816 0 787300 -388.65816 -388.65816 1.6860956 1.6098192 1.4463127 2.002155 -388.65816 0 787400 -388.65816 -388.65816 -0.33631939 -0.41224174 -0.25483613 -0.3418803 -388.65816 0 787500 -388.65816 -388.65816 -0.57670374 -0.85586658 -0.2335068 -0.64073783 -388.65816 0 787600 -388.65816 -388.65816 -0.32742473 -0.45604923 -0.26714964 -0.25907533 -388.65816 0 787700 -388.65816 -388.65816 0.20394047 0.20113444 0.24455008 0.16613691 -388.65816 0 787800 -388.65816 -388.65816 -0.026267543 -0.0070155563 -0.0058861135 -0.06590096 -388.65816 0 787900 -388.65816 -388.65816 -0.0018536067 -0.0025091801 -0.0026715912 -0.00038004886 -388.65816 0 788000 -388.65816 -388.65816 -0.00030976624 0.00022724766 -0.00090249366 -0.00025405273 -388.65816 0 788100 -388.65816 -388.65816 1.0694339e-06 -1.3971788e-06 3.8585731e-06 7.4690742e-07 -388.65816 0 788200 -388.65816 -388.65816 -1.1985573e-08 -9.2445089e-09 -2.37179e-08 -2.9943116e-09 -388.65816 0 788225 -388.65816 -388.65816 5.9308092e-09 6.0674196e-09 6.0720266e-09 5.6529815e-09 -388.65816 0 Loop time of 0.902206 on 1 procs for 1297 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645417668 -388.658161918 -388.658161918 Force two-norm initial, final = 0.939693 1.51155e-11 Force max component initial, final = 0.804933 7.25083e-12 Final line search alpha, max atom move = 1 7.25083e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7416 | 0.7416 | 0.7416 | 0.0 | 82.20 Neigh | 0.040681 | 0.040681 | 0.040681 | 0.0 | 4.51 Comm | 0.029169 | 0.029169 | 0.029169 | 0.0 | 3.23 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.13 Other | | 0.08937 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14253 Ave neighs/atom = 122.871 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 : 788225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788225 -388.70559 -388.70559 -412.6378 -373.94246 -112.74251 -751.22842 -388.70559 0 788300 -388.71786 -388.71786 -58.503906 -25.62093 -95.145965 -54.744822 -388.71786 0 788400 -388.71877 -388.71877 0.24304968 1.0912101 7.8727623 -8.2348233 -388.71877 0 788500 -388.71878 -388.71878 -0.52028301 -0.60540876 -0.83576359 -0.1196767 -388.71878 0 788600 -388.71879 -388.71879 3.2122033 2.8853711 3.8929443 2.8582945 -388.71879 0 788700 -388.71879 -388.71879 0.32440304 0.30223262 0.18774605 0.48323045 -388.71879 0 788800 -388.71879 -388.71879 0.5358763 0.56540151 0.66930761 0.37291978 -388.71879 0 788900 -388.71879 -388.71879 0.10643605 0.17605092 0.033041657 0.11021559 -388.71879 0 789000 -388.71879 -388.71879 -0.0088370133 -0.12455827 0.08284573 0.015201504 -388.71879 0 789100 -388.71879 -388.71879 0.0013835248 -0.01557294 0.017008038 0.0027154758 -388.71879 0 789136 -388.71879 -388.71879 -0.026527631 -0.028344038 -0.04732099 -0.0039178645 -388.71879 0 Loop time of 0.643864 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.705592651 -388.718787288 -388.718787288 Force two-norm initial, final = 1.03741 7.74333e-05 Force max component initial, final = 0.897246 5.64392e-05 Final line search alpha, max atom move = 1 5.64392e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53062 | 0.53062 | 0.53062 | 0.0 | 82.41 Neigh | 0.028121 | 0.028121 | 0.028121 | 0.0 | 4.37 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 3.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.13 Other | | 0.06332 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 789136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789136 -388.79214 -388.79214 -373.79616 -334.97466 -213.08607 -573.32775 -388.79214 0 789200 -388.80241 -388.80241 -9.031146 -2.89598 -12.203389 -11.994069 -388.80241 0 789300 -388.80337 -388.80337 -10.559492 -14.061097 -3.917033 -13.700347 -388.80337 0 789400 -388.80339 -388.80339 -0.20969966 -0.93682595 0.33400425 -0.026277287 -388.80339 0 789500 -388.80339 -388.80339 -0.066789799 -0.15753785 0.0015284887 -0.044360038 -388.80339 0 789600 -388.80339 -388.80339 -0.017615532 -0.018085624 -0.025088754 -0.0096722171 -388.80339 0 789650 -388.80339 -388.80339 -0.069636424 -0.081861421 -0.076968987 -0.050078864 -388.80339 0 Loop time of 0.398459 on 1 procs for 514 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 = -388.792141016 -388.803388313 -388.803388313 Force two-norm initial, final = 0.867265 0.000147915 Force max component initial, final = 0.683939 9.75512e-05 Final line search alpha, max atom move = 1 9.75512e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30923 | 0.30923 | 0.30923 | 0.0 | 77.61 Neigh | 0.036851 | 0.036851 | 0.036851 | 0.0 | 9.25 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 3.43 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.12 Other | | 0.0381 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 97 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789650 -388.89397 -388.89397 -318.84258 -222.32478 -166.02801 -568.17495 -388.89397 0 789700 -388.90424 -388.90424 -6.5222541 10.021786 -13.268257 -16.320291 -388.90424 0 789800 -388.90581 -388.90581 2.0931339 3.8432161 3.8652335 -1.4290479 -388.90581 0 789900 -388.90585 -388.90585 -0.19017713 0.59389526 0.01531742 -1.1797441 -388.90585 0 790000 -388.90586 -388.90586 0.32946926 0.77797053 -0.44303492 0.65347216 -388.90586 0 790100 -388.90586 -388.90586 -0.040573574 -0.029926703 -0.054578858 -0.037215161 -388.90586 0 790200 -388.90586 -388.90586 -3.0051022e-05 -4.562425e-05 -7.5329179e-05 3.0800362e-05 -388.90586 0 790300 -388.90586 -388.90586 -4.6235616e-05 3.2795187e-05 -6.5520073e-05 -0.00010598196 -388.90586 0 790400 -388.90586 -388.90586 6.1607177e-08 4.7618694e-08 1.0635788e-07 3.0844959e-08 -388.90586 0 790500 -388.90586 -388.90586 2.007463e-08 2.7759025e-08 9.5723135e-09 2.2892551e-08 -388.90586 0 790507 -388.90586 -388.90586 -1.4069188e-08 -8.9198251e-09 -1.8718932e-08 -1.4568805e-08 -388.90586 0 Loop time of 0.63929 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 = -388.893966664 -388.905856774 -388.905856774 Force two-norm initial, final = 0.797849 3.42368e-11 Force max component initial, final = 0.677093 2.22821e-11 Final line search alpha, max atom move = 1 2.22821e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49754 | 0.49754 | 0.49754 | 0.0 | 77.83 Neigh | 0.05917 | 0.05917 | 0.05917 | 0.0 | 9.26 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 3.44 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.11 Other | | 0.05969 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 790507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790507 -389.01838 -389.01838 -450.31572 -301.48944 -156.81703 -892.64068 -389.01838 0 790600 -389.032 -389.032 2.5703831 3.1034064 0.050032104 4.5577108 -389.032 0 790700 -389.03232 -389.03232 -0.1326791 -0.21071397 -0.14590195 -0.041421396 -389.03232 0 790800 -389.03232 -389.03232 -0.30128413 -1.3232579 -0.206921 0.62632657 -389.03232 0 790900 -389.03232 -389.03232 4.1462548 3.077454 5.1772378 4.1840727 -389.03232 0 791000 -389.03232 -389.03232 0.06502492 0.23836004 -0.0863808 0.04309552 -389.03232 0 791100 -389.03232 -389.03232 -0.081139339 -0.099036201 -0.10667756 -0.037704257 -389.03232 0 791200 -389.03232 -389.03232 -0.0020072563 0.25728132 -0.060327863 -0.20297522 -389.03232 0 791300 -389.03232 -389.03232 0.0095253559 0.017586177 -0.0024241075 0.013413998 -389.03232 0 791400 -389.03232 -389.03232 -0.0031537811 3.5732967e-05 -0.0050409067 -0.0044561697 -389.03232 0 791404 -389.03232 -389.03232 -0.014145559 -0.04718362 0.0084610186 -0.0037140764 -389.03232 0 Loop time of 0.688728 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018382208 -389.032324576 -389.032324576 Force two-norm initial, final = 1.17961 5.91573e-05 Force max component initial, final = 1.06257 5.61034e-05 Final line search alpha, max atom move = 1 5.61034e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54916 | 0.54916 | 0.54916 | 0.0 | 79.73 Neigh | 0.048442 | 0.048442 | 0.048442 | 0.0 | 7.03 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 3.35 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.13 Other | | 0.06698 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 791404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791404 -389.1568 -389.1568 -312.45795 -113.73251 -63.436216 -760.20513 -389.1568 0 791500 -389.16597 -389.16597 -71.924618 -82.912882 -64.073737 -68.787236 -389.16597 0 791600 -389.16615 -389.16615 0.46280695 1.0630227 1.2607207 -0.93532258 -389.16615 0 791700 -389.16615 -389.16615 1.8962048 3.2048804 1.5402712 0.94346299 -389.16615 0 791800 -389.16615 -389.16615 0.0032631443 0.043741368 -0.039888533 0.0059365972 -389.16615 0 791861 -389.16615 -389.16615 -0.0387684 -0.034924932 -0.045857808 -0.03552246 -389.16615 0 Loop time of 0.339528 on 1 procs for 457 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 = -389.156799937 -389.166153719 -389.166153719 Force two-norm initial, final = 0.965377 0.000101351 Force max component initial, final = 0.904034 5.45009e-05 Final line search alpha, max atom move = 1 5.45009e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27039 | 0.27039 | 0.27039 | 0.0 | 79.64 Neigh | 0.024878 | 0.024878 | 0.024878 | 0.0 | 7.33 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 3.42 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.13 Other | | 0.03213 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 791861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791861 -389.28929 -389.28929 -296.21048 -134.56188 -82.71038 -671.35917 -389.28929 0 791900 -389.29682 -389.29682 15.348076 16.849765 14.551263 14.643199 -389.29682 0 792000 -389.29714 -389.29714 3.5511961 3.9019525 0.34128889 6.4103469 -389.29714 0 792100 -389.29719 -389.29719 -0.38677539 -0.26899762 -0.32699307 -0.56433548 -389.29719 0 792200 -389.29719 -389.29719 0.015573072 -0.10879436 0.15151878 0.0039947981 -389.29719 0 792300 -389.29719 -389.29719 0.12373036 0.14744718 0.16195316 0.061790745 -389.29719 0 792400 -389.29719 -389.29719 0.018651266 0.012907376 0.017705142 0.02534128 -389.29719 0 792500 -389.29719 -389.29719 0.0095409544 0.0071338757 0.009031131 0.012457857 -389.29719 0 792501 -389.29719 -389.29719 -0.0084281434 -0.020415288 -0.0092781872 0.0044090448 -389.29719 0 Loop time of 0.46885 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289292028 -389.29718582 -389.29718582 Force two-norm initial, final = 0.870055 3.1344e-05 Force max component initial, final = 0.797899 2.42463e-05 Final line search alpha, max atom move = 1 2.42463e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 79.91 Neigh | 0.033318 | 0.033318 | 0.033318 | 0.0 | 7.11 Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 3.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.13 Other | | 0.04442 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792501 -389.41141 -389.41141 -185.91402 -8.6409021 -22.786882 -526.31428 -389.41141 0 792600 -389.41668 -389.41668 -7.5904135 -32.481988 15.770133 -6.0593854 -389.41668 0 792700 -389.41672 -389.41672 -0.45053481 -0.50861131 -0.39460021 -0.4483929 -389.41672 0 792800 -389.41672 -389.41672 -1.165566 -1.6886853 -1.6230232 -0.18498948 -389.41672 0 792900 -389.41672 -389.41672 -0.096393353 -0.016473072 -0.089453808 -0.18325318 -389.41672 0 793000 -389.41672 -389.41672 -0.14791996 -0.21465649 -0.056165075 -0.17293832 -389.41672 0 793100 -389.41672 -389.41672 -0.042386663 -0.043266525 -0.01869814 -0.065195325 -389.41672 0 793200 -389.41672 -389.41672 -0.0043353926 -0.011587876 0.00050535239 -0.0019236541 -389.41672 0 793300 -389.41672 -389.41672 8.9776487e-05 0.0002189554 0.0002948125 -0.00024443844 -389.41672 0 793376 -389.41672 -389.41672 2.8562655e-07 -4.182298e-06 -5.4215758e-06 1.0460754e-05 -389.41672 0 Loop time of 0.633885 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 = -389.411411441 -389.416723245 -389.416723245 Force two-norm initial, final = 0.67258 1.51829e-08 Force max component initial, final = 0.625189 1.24291e-08 Final line search alpha, max atom move = 1 1.24291e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50756 | 0.50756 | 0.50756 | 0.0 | 80.07 Neigh | 0.045504 | 0.045504 | 0.045504 | 0.0 | 7.18 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 3.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.12 Other | | 0.05904 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 126 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 : 793376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793376 -389.51105 -389.51105 -77.151289 96.065162 30.224445 -357.74347 -389.51105 0 793400 -389.51349 -389.51349 -5.2925523 10.067355 2.5252843 -28.470297 -389.51349 0 793500 -389.51366 -389.51366 -8.7602401 -7.4526099 -7.6983413 -11.129769 -389.51366 0 793600 -389.51367 -389.51367 0.3630041 0.43211474 0.32611682 0.33078073 -389.51367 0 793700 -389.51367 -389.51367 -0.019780501 -0.096328744 -0.035783709 0.072770951 -389.51367 0 793800 -389.51367 -389.51367 0.00012495782 0.00068085053 -0.00064598564 0.00034000857 -389.51367 0 793900 -389.51367 -389.51367 1.6506891e-07 2.4483827e-07 1.7492241e-07 7.5446046e-08 -389.51367 0 794000 -389.51367 -389.51367 3.5104155e-08 5.635896e-08 2.5088893e-08 2.3864612e-08 -389.51367 0 794070 -389.51367 -389.51367 -3.2421125e-09 -2.3554215e-09 -3.6806687e-09 -3.6902475e-09 -389.51367 0 Loop time of 0.511852 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511047186 -389.51366679 -389.51366679 Force two-norm initial, final = 0.476394 1.10915e-11 Force max component initial, final = 0.424807 4.38331e-12 Final line search alpha, max atom move = 1 4.38331e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42208 | 0.42208 | 0.42208 | 0.0 | 82.46 Neigh | 0.022108 | 0.022108 | 0.022108 | 0.0 | 4.32 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 3.23 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.05039 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794070 -389.57855 -389.57855 -69.015669 72.185076 56.821483 -336.05356 -389.57855 0 794100 -389.57991 -389.57991 -35.163112 -16.353859 -24.075959 -65.059517 -389.57991 0 794200 -389.57999 -389.57999 -3.0323022 -4.5086635 -3.5325056 -1.0557375 -389.57999 0 794300 -389.57999 -389.57999 -2.3765169 -3.2289668 -0.34333242 -3.5572515 -389.57999 0 794400 -389.57999 -389.57999 -1.3795917 -1.421673 -2.5165965 -0.20050549 -389.57999 0 794500 -389.58 -389.58 0.43893219 0.21758197 1.1450971 -0.045882483 -389.58 0 794600 -389.58 -389.58 0.033749365 0.032172545 0.03811539 0.03096016 -389.58 0 794700 -389.58 -389.58 0.0078987856 0.019747849 -0.00043102673 0.0043795346 -389.58 0 794800 -389.58 -389.58 9.3924505e-05 -0.00039146754 -0.00098182027 0.0016550613 -389.58 0 794900 -389.58 -389.58 1.4108262e-05 -7.6632958e-05 -4.2644777e-05 0.00016160252 -389.58 0 795000 -389.58 -389.58 5.6886795e-07 4.1355626e-07 5.4187735e-07 7.5117025e-07 -389.58 0 795100 -389.58 -389.58 -5.6493672e-08 -1.6399954e-08 -1.2272706e-07 -3.0354004e-08 -389.58 0 795196 -389.58 -389.58 -1.7799943e-09 -9.3329787e-10 -1.5545408e-09 -2.8521444e-09 -389.58 0 Loop time of 0.750942 on 1 procs for 1126 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578550647 -389.579998705 -389.579998705 Force two-norm initial, final = 0.429418 4.34502e-12 Force max component initial, final = 0.398994 3.38734e-12 Final line search alpha, max atom move = 1 3.38734e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63675 | 0.63675 | 0.63675 | 0.0 | 84.79 Neigh | 0.015946 | 0.015946 | 0.015946 | 0.0 | 2.12 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 3.11 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.13 Other | | 0.07373 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 795196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795196 -389.61357 -389.61357 -29.482096 12.754418 71.659698 -172.86041 -389.61357 0 795200 -389.61371 -389.61371 99.747789 138.20263 160.20901 0.83172244 -389.61371 0 795300 -389.61387 -389.61387 -0.67649834 -1.2062676 -1.9123301 1.0891026 -389.61387 0 795400 -389.61387 -389.61387 0.23115194 0.64934938 -0.067553919 0.11166035 -389.61387 0 795500 -389.61387 -389.61387 0.16221809 0.35802725 0.043448545 0.085178484 -389.61387 0 795600 -389.61387 -389.61387 0.087924471 0.11871628 -0.046974312 0.19203145 -389.61387 0 795700 -389.61387 -389.61387 4.3862533e-06 6.0940962e-05 1.2124753e-05 -5.9906955e-05 -389.61387 0 795800 -389.61387 -389.61387 2.014366e-05 1.7895347e-05 2.1979117e-05 2.0556514e-05 -389.61387 0 795900 -389.61387 -389.61387 -7.3049719e-09 -1.3593313e-08 -3.1081353e-08 2.2759751e-08 -389.61387 0 795902 -389.61387 -389.61387 -1.7580499e-08 -1.2651956e-08 5.1392465e-09 -4.5228789e-08 -389.61387 0 Loop time of 0.513619 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613571129 -389.613870062 -389.613870062 Force two-norm initial, final = 0.227125 6.73109e-11 Force max component initial, final = 0.205214 5.37032e-11 Final line search alpha, max atom move = 1 5.37032e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42716 | 0.42716 | 0.42716 | 0.0 | 83.17 Neigh | 0.016959 | 0.016959 | 0.016959 | 0.0 | 3.30 Comm | 0.016956 | 0.016956 | 0.016956 | 0.0 | 3.30 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.13 Other | | 0.05172 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 795902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795902 -389.62074 -389.62074 11.294804 -23.312428 76.238496 -19.041656 -389.62074 0 796000 -389.62075 -389.62075 0.091618639 0.1142535 0.069505669 0.091096748 -389.62075 0 796100 -389.62075 -389.62075 0.020650249 0.019007509 0.030747798 0.012195441 -389.62075 0 796200 -389.62075 -389.62075 0.021453525 0.044399647 0.0086907659 0.011270163 -389.62075 0 796300 -389.62075 -389.62075 -0.0036611642 -0.0047076115 -0.0023198629 -0.0039560184 -389.62075 0 796312 -389.62075 -389.62075 -0.0028706433 -0.0027539876 -0.0024304967 -0.0034274457 -389.62075 0 Loop time of 0.283438 on 1 procs for 410 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620739191 -389.620746426 -389.620746426 Force two-norm initial, final = 0.0973623 6.02237e-06 Force max component initial, final = 0.0905029 4.06894e-06 Final line search alpha, max atom move = 1 4.06894e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24424 | 0.24424 | 0.24424 | 0.0 | 86.17 Neigh | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.22 Comm | 0.0088243 | 0.0088243 | 0.0088243 | 0.0 | 3.11 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.13 Other | | 0.0293 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 796312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796312 -389.60572 -389.60572 50.820103 -45.295083 84.364343 113.39105 -389.60572 0 796400 -389.60587 -389.60587 1.2705223 0.55149407 2.8128158 0.44725712 -389.60587 0 796500 -389.60588 -389.60588 0.88198234 0.50335994 0.82358466 1.3190024 -389.60588 0 796600 -389.60588 -389.60588 0.51910201 0.05311281 1.2710494 0.23314385 -389.60588 0 796700 -389.60588 -389.60588 -1.5546323 -1.5443304 -1.6247465 -1.4948199 -389.60588 0 796800 -389.60588 -389.60588 0.03745367 0.080731128 0.029053059 0.0025768218 -389.60588 0 796900 -389.60588 -389.60588 -0.0014611463 -0.0019074744 -0.0019834644 -0.00049250021 -389.60588 0 797000 -389.60588 -389.60588 2.7452951e-05 6.5781855e-05 5.2053573e-05 -3.5476573e-05 -389.60588 0 797081 -389.60588 -389.60588 1.2165816e-08 -7.2396904e-07 7.1271713e-07 4.7749359e-08 -389.60588 0 Loop time of 0.533589 on 1 procs for 769 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 = -389.605718712 -389.605876331 -389.605876331 Force two-norm initial, final = 0.180553 1.71332e-09 Force max component initial, final = 0.134609 8.59584e-10 Final line search alpha, max atom move = 1 8.59584e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45446 | 0.45446 | 0.45446 | 0.0 | 85.17 Neigh | 0.007376 | 0.007376 | 0.007376 | 0.0 | 1.38 Comm | 0.016457 | 0.016457 | 0.016457 | 0.0 | 3.08 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.13 Other | | 0.05445 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797081 -389.57524 -389.57524 65.244997 -89.235834 80.325697 204.64513 -389.57524 0 797100 -389.57559 -389.57559 -5.5384615 -2.3775594 -9.0789952 -5.15883 -389.57559 0 797200 -389.57565 -389.57565 -0.10536719 0.45456367 -0.9245061 0.15384085 -389.57565 0 797300 -389.57565 -389.57565 0.0040972452 0.038551798 -0.020473725 -0.0057863374 -389.57565 0 797400 -389.57565 -389.57565 -0.00059021154 0.0016349404 -0.0015259799 -0.0018795952 -389.57565 0 797500 -389.57565 -389.57565 1.8943021e-08 -7.2950011e-08 -1.5706488e-07 2.8684395e-07 -389.57565 0 797600 -389.57565 -389.57565 8.9885785e-09 1.0181595e-08 9.8031569e-09 6.9809832e-09 -389.57565 0 797700 -389.57565 -389.57565 1.8246986e-09 -6.4825427e-11 -1.401169e-09 6.9400903e-09 -389.57565 0 797728 -389.57565 -389.57565 -7.0849579e-10 4.8429129e-10 -2.4651897e-09 -1.4458899e-10 -389.57565 0 Loop time of 0.432498 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575243769 -389.575654088 -389.575654088 Force two-norm initial, final = 0.288492 3.4241e-12 Force max component initial, final = 0.242953 2.92677e-12 Final line search alpha, max atom move = 1 2.92677e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36784 | 0.36784 | 0.36784 | 0.0 | 85.05 Neigh | 0.0082977 | 0.0082977 | 0.0082977 | 0.0 | 1.92 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 3.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.12 Other | | 0.04242 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 797728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797728 -389.53639 -389.53639 24.311009 -152.39868 34.502234 190.82947 -389.53639 0 797800 -389.53682 -389.53682 1.8954271 4.8034389 2.5558108 -1.6729684 -389.53682 0 797900 -389.53683 -389.53683 0.72467251 1.6097808 -0.35031112 0.91454785 -389.53683 0 798000 -389.53683 -389.53683 0.27187181 -0.073201141 0.61784159 0.27097499 -389.53683 0 798100 -389.53683 -389.53683 -0.073216097 -0.039170533 -0.10646605 -0.074011705 -389.53683 0 798200 -389.53683 -389.53683 0.00035307949 0.0010763673 -0.0035144059 0.0034972771 -389.53683 0 798300 -389.53683 -389.53683 -7.4891112e-06 -2.1339872e-05 2.995764e-07 -1.4270381e-06 -389.53683 0 798400 -389.53683 -389.53683 -1.0957889e-06 -8.0137217e-07 -9.3299271e-07 -1.553002e-06 -389.53683 0 798500 -389.53683 -389.53683 4.7678656e-08 2.5456539e-08 5.7980787e-08 5.9598642e-08 -389.53683 0 798575 -389.53683 -389.53683 5.1003735e-09 9.4390896e-09 3.3113551e-09 2.5506757e-09 -389.53683 0 Loop time of 0.583351 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 = -389.53638627 -389.536830515 -389.536830515 Force two-norm initial, final = 0.29933 1.70702e-11 Force max component initial, final = 0.226569 1.12099e-11 Final line search alpha, max atom move = 1 1.12099e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49592 | 0.49592 | 0.49592 | 0.0 | 85.01 Neigh | 0.010665 | 0.010665 | 0.010665 | 0.0 | 1.83 Comm | 0.017909 | 0.017909 | 0.017909 | 0.0 | 3.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.05791 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 798575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798575 -389.49511 -389.49511 -56.193558 -231.29331 -19.801236 82.513871 -389.49511 0 798600 -389.49528 -389.49528 -15.952115 -13.686973 -19.295298 -14.874074 -389.49528 0 798700 -389.49529 -389.49529 -0.062861956 -0.17936369 0.18255994 -0.19178212 -389.49529 0 798800 -389.49529 -389.49529 0.20580408 0.30078699 0.3115501 0.0050751426 -389.49529 0 798900 -389.49529 -389.49529 -0.032157843 0.1045786 0.050135462 -0.2511876 -389.49529 0 799000 -389.49529 -389.49529 0.0073824494 0.0042592458 0.01150821 0.0063798922 -389.49529 0 799057 -389.49529 -389.49529 0.00027486467 0.0011221851 -0.00097914557 0.00068155448 -389.49529 0 Loop time of 0.356801 on 1 procs for 482 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 = -389.495112549 -389.495285387 -389.495285387 Force two-norm initial, final = 0.295586 2.53382e-06 Force max component initial, final = 0.274627 1.33269e-06 Final line search alpha, max atom move = 1 1.33269e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30153 | 0.30153 | 0.30153 | 0.0 | 84.51 Neigh | 0.0073717 | 0.0073717 | 0.0073717 | 0.0 | 2.07 Comm | 0.010955 | 0.010955 | 0.010955 | 0.0 | 3.07 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.14 Other | | 0.03634 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799057 -389.45513 -389.45513 -30.279682 -178.93288 -22.351346 110.44518 -389.45513 0 799100 -389.45532 -389.45532 -1.7392447 0.0004816227 -2.6652357 -2.55298 -389.45532 0 799200 -389.45532 -389.45532 0.038225373 -0.1224866 0.054743202 0.18241952 -389.45532 0 799300 -389.45532 -389.45532 0.033145714 -0.067158298 0.10229204 0.064303394 -389.45532 0 799400 -389.45532 -389.45532 -0.017632564 -0.01034166 -0.075954538 0.033398506 -389.45532 0 799500 -389.45532 -389.45532 0.0038881955 0.0024299238 0.0057379896 0.003496673 -389.45532 0 799600 -389.45532 -389.45532 5.9285948e-05 -7.3546156e-06 0.00016348933 2.1723132e-05 -389.45532 0 799700 -389.45532 -389.45532 1.1251324e-05 -3.9493997e-05 1.0043702e-05 6.3204268e-05 -389.45532 0 799800 -389.45532 -389.45532 -1.2213484e-06 -1.360605e-06 -1.1063297e-06 -1.1971105e-06 -389.45532 0 799900 -389.45532 -389.45532 -4.9648384e-09 -1.3376028e-08 1.9015968e-09 -3.4200842e-09 -389.45532 0 799984 -389.45532 -389.45532 -1.5131335e-08 -5.4608636e-09 -1.6871616e-08 -2.3061525e-08 -389.45532 0 Loop time of 0.635969 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455133415 -389.455323596 -389.455323596 Force two-norm initial, final = 0.254953 3.47203e-11 Force max component initial, final = 0.212445 2.7375e-11 Final line search alpha, max atom move = 1 2.7375e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54583 | 0.54583 | 0.54583 | 0.0 | 85.83 Neigh | 0.005887 | 0.005887 | 0.005887 | 0.0 | 0.93 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 3.03 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.13 Other | | 0.06394 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799984 -389.42032 -389.42032 41.58391 -21.779421 -12.212841 158.74399 -389.42032 0 800000 -389.42054 -389.42054 -35.553566 -20.630619 -35.253915 -50.776164 -389.42054 0 800100 -389.42059 -389.42059 1.0399112 2.6036516 0.99669818 -0.48061618 -389.42059 0 800200 -389.42059 -389.42059 0.013178487 0.021590518 0.25733349 -0.23938855 -389.42059 0 800300 -389.42059 -389.42059 -0.033958277 -0.028721448 -0.048536173 -0.024617208 -389.42059 0 800400 -389.42059 -389.42059 0.034779772 0.044269026 0.037995237 0.022075053 -389.42059 0 800500 -389.42059 -389.42059 0.0069862817 0.0096594441 0.010492963 0.00080643754 -389.42059 0 800600 -389.42059 -389.42059 0.00016643299 0.0014819193 0.0020637682 -0.0030463885 -389.42059 0 800700 -389.42059 -389.42059 4.1954319e-08 -7.6202353e-06 -5.679183e-07 8.3140165e-06 -389.42059 0 800800 -389.42059 -389.42059 -3.5970175e-06 -3.0014421e-06 -4.1712837e-06 -3.6183266e-06 -389.42059 0 800900 -389.42059 -389.42059 5.8686545e-09 1.2535397e-08 4.7348617e-09 3.3570483e-10 -389.42059 0 800919 -389.42059 -389.42059 -3.5012499e-10 -1.4238206e-09 5.707286e-10 -1.9728298e-10 -389.42059 0 Loop time of 0.652128 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420319585 -389.420586183 -389.420586183 Force two-norm initial, final = 0.197588 3.34417e-12 Force max component initial, final = 0.188471 1.69059e-12 Final line search alpha, max atom move = 1 1.69059e-12 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55031 | 0.55031 | 0.55031 | 0.0 | 84.39 Neigh | 0.016209 | 0.016209 | 0.016209 | 0.0 | 2.49 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 3.07 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.13 Other | | 0.06455 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 800919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800919 -389.39555 -389.39555 106.53326 139.49292 -1.4846087 181.59147 -389.39555 0 801000 -389.39585 -389.39585 1.6391056 5.3041903 -1.0354655 0.64859195 -389.39585 0 801100 -389.39585 -389.39585 -0.12063996 -0.17547878 -0.08050253 -0.10593859 -389.39585 0 801200 -389.39585 -389.39585 -0.32780786 -0.51752912 -0.04351058 -0.42238389 -389.39585 0 801300 -389.39585 -389.39585 0.0019523114 0.01022076 -0.0082582708 0.0038944452 -389.39585 0 801333 -389.39585 -389.39585 -0.00017948534 0.00020465363 -0.00086573781 0.00012262815 -389.39585 0 Loop time of 0.305159 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395551619 -389.395849793 -389.395849793 Force two-norm initial, final = 0.276472 6.53633e-06 Force max component initial, final = 0.215612 1.49726e-06 Final line search alpha, max atom move = 1 1.49726e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25707 | 0.25707 | 0.25707 | 0.0 | 84.24 Neigh | 0.0069778 | 0.0069778 | 0.0069778 | 0.0 | 2.29 Comm | 0.0095978 | 0.0095978 | 0.0095978 | 0.0 | 3.15 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.13 Other | | 0.03105 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 801333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801333 -389.37981 -389.37981 75.317027 100.70333 -14.592473 139.84022 -389.37981 0 801400 -389.37994 -389.37994 -0.77892353 -0.89223368 -0.67390776 -0.77062915 -389.37994 0 801500 -389.37995 -389.37995 0.15420753 0.37452826 0.0623062 0.02578812 -389.37995 0 801600 -389.37995 -389.37995 0.15827061 -0.052484022 0.3289914 0.19830446 -389.37995 0 801700 -389.37995 -389.37995 -0.087850551 0.34992902 -0.42648365 -0.18699703 -389.37995 0 801800 -389.37995 -389.37995 -0.027138569 -0.026462194 -0.031003213 -0.023950301 -389.37995 0 801900 -389.37995 -389.37995 -0.00081817634 -0.00081530683 -0.00069418016 -0.00094504203 -389.37995 0 802000 -389.37995 -389.37995 -1.3379253e-05 -4.8594916e-07 -1.87335e-05 -2.091831e-05 -389.37995 0 802100 -389.37995 -389.37995 5.7827944e-08 1.1311347e-07 1.1590031e-07 -5.5529945e-08 -389.37995 0 802200 -389.37995 -389.37995 -1.4090868e-09 -4.0555926e-09 4.9513157e-09 -5.1229836e-09 -389.37995 0 802203 -389.37995 -389.37995 -4.6072829e-09 -4.3917039e-09 -6.4618898e-09 -2.9682549e-09 -389.37995 0 Loop time of 0.585778 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 = -389.379812367 -389.37994609 -389.37994609 Force two-norm initial, final = 0.207334 1.01893e-11 Force max component initial, final = 0.166063 7.67528e-12 Final line search alpha, max atom move = 1 7.67528e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50019 | 0.50019 | 0.50019 | 0.0 | 85.39 Neigh | 0.00804 | 0.00804 | 0.00804 | 0.0 | 1.37 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 3.07 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.13 Other | | 0.0586 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 802203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802203 -389.36739 -389.36739 29.057255 -6.4761 -12.794337 106.4422 -389.36739 0 802300 -389.36745 -389.36745 -0.95580464 -3.6955475 -0.37838773 1.2065213 -389.36745 0 802400 -389.36745 -389.36745 -0.79448937 -0.96145596 0.28826948 -1.7102816 -389.36745 0 802500 -389.36745 -389.36745 -0.65025599 -0.068279687 -0.99932655 -0.88316174 -389.36745 0 802600 -389.36745 -389.36745 -0.014048878 -0.29405644 -0.040648958 0.29255876 -389.36745 0 802700 -389.36745 -389.36745 -0.00012120545 -0.0031645024 0.010090792 -0.0072899057 -389.36745 0 802757 -389.36745 -389.36745 0.00024761388 0.00027763363 0.00022228437 0.00024292365 -389.36745 0 Loop time of 0.384042 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367392865 -389.367451149 -389.367451149 Force two-norm initial, final = 0.128309 5.57706e-07 Force max component initial, final = 0.126414 3.29748e-07 Final line search alpha, max atom move = 1 3.29748e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32093 | 0.32093 | 0.32093 | 0.0 | 83.57 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 3.11 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 3.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.14 Other | | 0.03828 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 802757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802757 -389.35818 -389.35818 -11.020137 -101.56786 -8.5226336 77.030086 -389.35818 0 802800 -389.35822 -389.35822 13.720171 14.493999 6.9889241 19.677591 -389.35822 0 802900 -389.35822 -389.35822 0.028848303 0.49433605 -0.27413785 -0.1336533 -389.35822 0 802984 -389.35822 -389.35822 0.004250269 -0.015976978 -0.019709241 0.048437026 -389.35822 0 Loop time of 0.179701 on 1 procs for 227 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 = -389.358179362 -389.35822026 -389.35822026 Force two-norm initial, final = 0.152254 7.14768e-05 Force max component initial, final = 0.12063 5.75205e-05 Final line search alpha, max atom move = 1 5.75205e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14774 | 0.14774 | 0.14774 | 0.0 | 82.22 Neigh | 0.007154 | 0.007154 | 0.007154 | 0.0 | 3.98 Comm | 0.0060234 | 0.0060234 | 0.0060234 | 0.0 | 3.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.13 Other | | 0.01851 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802984 -389.35749 -389.35749 -35.758241 -142.65416 -15.793111 51.172544 -389.35749 0 803000 -389.35756 -389.35756 -10.450774 -8.598716 0.15600894 -22.909614 -389.35756 0 803100 -389.35756 -389.35756 -0.05683803 0.094047747 -0.52810632 0.26354448 -389.35756 0 803200 -389.35756 -389.35756 0.00076728055 -0.00048383132 -0.00010254243 0.0028882154 -389.35756 0 803300 -389.35756 -389.35756 0.00010716776 0.0010509547 -6.0097602e-05 -0.00066935385 -389.35756 0 803400 -389.35756 -389.35756 -1.8408788e-05 -2.1280504e-05 -1.6779945e-05 -1.7165914e-05 -389.35756 0 803500 -389.35756 -389.35756 4.2260073e-09 4.8345411e-09 3.7204499e-09 4.1230308e-09 -389.35756 0 803588 -389.35756 -389.35756 1.5079579e-09 -1.7747443e-09 2.7197e-09 3.5789179e-09 -389.35756 0 Loop time of 0.392134 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357493505 -389.357563458 -389.357563458 Force two-norm initial, final = 0.183203 5.81558e-12 Force max component initial, final = 0.169427 4.24994e-12 Final line search alpha, max atom move = 1 4.24994e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33523 | 0.33523 | 0.33523 | 0.0 | 85.49 Neigh | 0.0054157 | 0.0054157 | 0.0054157 | 0.0 | 1.38 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 3.09 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.03875 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 803588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803588 -389.36716 -389.36716 21.314769 -12.692974 -4.5186093 81.155889 -389.36716 0 803600 -389.36722 -389.36722 13.023568 7.3450914 -2.0820322 33.807645 -389.36722 0 803700 -389.36723 -389.36723 0.073879038 0.16894199 0.2491397 -0.19644458 -389.36723 0 803800 -389.36723 -389.36723 -0.16843339 -0.0078421856 -0.44040274 -0.057055239 -389.36723 0 803900 -389.36723 -389.36723 -0.16410234 -0.15359938 -0.14360589 -0.19510176 -389.36723 0 804000 -389.36723 -389.36723 -0.0089527083 0.050305342 -0.15265024 0.07548677 -389.36723 0 804100 -389.36723 -389.36723 0.014482958 0.012674996 0.017297017 0.013476861 -389.36723 0 804118 -389.36723 -389.36723 0.00019357705 0.00012517656 0.00034859405 0.00010696055 -389.36723 0 Loop time of 0.35967 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367158594 -389.367233407 -389.367233407 Force two-norm initial, final = 0.102378 1.10363e-06 Force max component initial, final = 0.0963832 4.14025e-07 Final line search alpha, max atom move = 1 4.14025e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30224 | 0.30224 | 0.30224 | 0.0 | 84.03 Neigh | 0.010519 | 0.010519 | 0.010519 | 0.0 | 2.92 Comm | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.13 Other | | 0.03517 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 804118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804118 -389.38324 -389.38324 98.054137 151.50417 6.5791219 136.07911 -389.38324 0 804200 -389.38335 -389.38335 0.94126396 1.2767521 1.450305 0.096734849 -389.38335 0 804300 -389.38335 -389.38335 0.85877523 -0.18477031 1.6109093 1.1501867 -389.38335 0 804400 -389.38335 -389.38335 0.3294439 0.50436596 -0.03655308 0.52051882 -389.38335 0 804500 -389.38335 -389.38335 -0.039754297 0.41653708 -0.19002822 -0.34577175 -389.38335 0 804600 -389.38335 -389.38335 -0.0010061869 -0.0074598031 0.0022141308 0.0022271117 -389.38335 0 804700 -389.38335 -389.38335 -7.6506583e-06 -0.0001968556 5.1470987e-05 0.00012243264 -389.38335 0 804769 -389.38335 -389.38335 -3.7224729e-05 -2.4054821e-05 -4.5296156e-05 -4.232321e-05 -389.38335 0 Loop time of 0.437677 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383236047 -389.383352737 -389.383352737 Force two-norm initial, final = 0.243255 7.93974e-08 Force max component initial, final = 0.179937 5.38095e-08 Final line search alpha, max atom move = 1 5.38095e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36501 | 0.36501 | 0.36501 | 0.0 | 83.40 Neigh | 0.015583 | 0.015583 | 0.015583 | 0.0 | 3.56 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 3.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.13 Other | | 0.04267 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804769 -389.40284 -389.40284 137.78552 203.91055 11.636634 197.80937 -389.40284 0 804800 -389.40302 -389.40302 9.6904664 3.8338536 13.586332 11.651214 -389.40302 0 804900 -389.40308 -389.40308 -1.7835988 -0.4756613 -2.4906979 -2.3844372 -389.40308 0 805000 -389.40308 -389.40308 -0.23553119 -0.23634791 -0.47751683 0.0072711711 -389.40308 0 805100 -389.40308 -389.40308 -0.80704273 -0.93747553 -0.96968286 -0.51396979 -389.40308 0 805200 -389.40308 -389.40308 0.0066823449 0.0037772695 0.0061542026 0.010115563 -389.40308 0 805300 -389.40308 -389.40308 4.1411818e-05 -0.0002366944 -0.00024112111 0.00060205097 -389.40308 0 805400 -389.40308 -389.40308 -7.7552116e-07 5.7353649e-06 -7.6370518e-06 -4.2487658e-07 -389.40308 0 805500 -389.40308 -389.40308 1.8590202e-07 4.1719845e-07 -2.3512986e-07 3.7563748e-07 -389.40308 0 805600 -389.40308 -389.40308 3.4317124e-08 4.2227391e-08 3.0521451e-08 3.020253e-08 -389.40308 0 805620 -389.40308 -389.40308 2.1695016e-09 4.0847438e-09 7.520205e-09 -5.096444e-09 -389.40308 0 Loop time of 0.591176 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 = -389.402842012 -389.403078239 -389.403078239 Force two-norm initial, final = 0.338771 1.28974e-11 Force max component initial, final = 0.242211 8.93579e-12 Final line search alpha, max atom move = 1 8.93579e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49577 | 0.49577 | 0.49577 | 0.0 | 83.86 Neigh | 0.017445 | 0.017445 | 0.017445 | 0.0 | 2.95 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 3.15 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.14 Other | | 0.05841 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 805620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805620 -389.42304 -389.42304 144.76505 146.40696 25.035306 262.85288 -389.42304 0 805700 -389.42343 -389.42343 -0.45413683 -3.1429468 -8.892289 10.672825 -389.42343 0 805800 -389.42348 -389.42348 -1.5271735 -1.3338135 -1.7897325 -1.4579746 -389.42348 0 805900 -389.42348 -389.42348 0.36499681 0.62618405 -0.020783228 0.4895896 -389.42348 0 806000 -389.42348 -389.42348 -0.51325303 -0.47736739 -0.57248137 -0.48991032 -389.42348 0 806100 -389.42348 -389.42348 0.04452671 0.071833063 -0.0018661646 0.063613231 -389.42348 0 806200 -389.42348 -389.42348 0.068326841 0.042656713 0.085767652 0.076556157 -389.42348 0 806300 -389.42348 -389.42348 0.031222923 0.016043576 0.032741099 0.044884094 -389.42348 0 806400 -389.42348 -389.42348 0.00061468028 0.00059804026 0.00067646731 0.00056953327 -389.42348 0 806422 -389.42348 -389.42348 6.2513808e-05 5.0866158e-05 9.2182325e-05 4.4492941e-05 -389.42348 0 Loop time of 0.568307 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 = -389.423040136 -389.423483735 -389.423483735 Force two-norm initial, final = 0.3602 1.9815e-07 Force max component initial, final = 0.312286 1.09562e-07 Final line search alpha, max atom move = 1 1.09562e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46716 | 0.46716 | 0.46716 | 0.0 | 82.20 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 4.78 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 3.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.13 Other | | 0.05478 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 806422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806422 -389.44202 -389.44202 54.233674 40.251662 18.357156 104.0922 -389.44202 0 806500 -389.44209 -389.44209 1.4325464 1.5162252 0.5862337 2.1951801 -389.44209 0 806600 -389.44209 -389.44209 0.9120428 0.60482727 0.68806333 1.4432378 -389.44209 0 806700 -389.44209 -389.44209 -0.053000766 -0.19061524 0.213724 -0.18211105 -389.44209 0 806800 -389.44209 -389.44209 -1.2821334e-05 6.3078271e-05 0.00015346899 -0.00025501127 -389.44209 0 806900 -389.44209 -389.44209 4.1600138e-07 2.9689087e-06 -1.9916732e-07 -1.5217373e-06 -389.44209 0 807000 -389.44209 -389.44209 2.5150132e-07 3.1234274e-07 2.3217198e-07 2.0998925e-07 -389.44209 0 807014 -389.44209 -389.44209 -1.1301818e-09 8.0504089e-09 4.2002885e-09 -1.5641243e-08 -389.44209 0 Loop time of 0.399815 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 = -389.442017531 -389.442093971 -389.442093971 Force two-norm initial, final = 0.135727 2.64377e-11 Force max component initial, final = 0.123699 1.85867e-11 Final line search alpha, max atom move = 1 1.85867e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33723 | 0.33723 | 0.33723 | 0.0 | 84.35 Neigh | 0.0091157 | 0.0091157 | 0.0091157 | 0.0 | 2.28 Comm | 0.012565 | 0.012565 | 0.012565 | 0.0 | 3.14 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.14 Other | | 0.04023 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 26 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 : 807014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807014 -389.45401 -389.45401 -31.069038 -27.834109 0.71477633 -66.087782 -389.45401 0 807100 -389.45409 -389.45409 -0.30194474 -1.6158877 0.20052612 0.50952738 -389.45409 0 807200 -389.45409 -389.45409 -0.021650392 -0.0096323531 -0.062232649 0.0069138274 -389.45409 0 807300 -389.45409 -389.45409 -0.082487299 -0.13086057 -0.069322501 -0.047278829 -389.45409 0 807400 -389.45409 -389.45409 -0.011271031 -0.067797626 0.080198403 -0.04621387 -389.45409 0 807500 -389.45409 -389.45409 -5.5608666e-06 -0.00012913842 4.2824759e-05 6.9631062e-05 -389.45409 0 807600 -389.45409 -389.45409 -2.4409105e-07 2.4963337e-06 -1.1420868e-06 -2.0865201e-06 -389.45409 0 807700 -389.45409 -389.45409 -1.7461995e-08 -4.1809778e-08 -4.6455416e-09 -5.9306649e-09 -389.45409 0 807791 -389.45409 -389.45409 -3.5450627e-09 -4.4164964e-09 -3.5086854e-09 -2.7100063e-09 -389.45409 0 Loop time of 0.517879 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 = -389.454013741 -389.454086937 -389.454086937 Force two-norm initial, final = 0.0875254 9.79888e-12 Force max component initial, final = 0.0785439 5.24854e-12 Final line search alpha, max atom move = 1 5.24854e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44314 | 0.44314 | 0.44314 | 0.0 | 85.57 Neigh | 0.0041065 | 0.0041065 | 0.0041065 | 0.0 | 0.79 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 3.12 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05363 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807791 -389.45382 -389.45382 -12.791797 -15.243589 -4.1321868 -18.999616 -389.45382 0 807800 -389.45382 -389.45382 -8.2727717 -10.198876 -5.127266 -9.4921727 -389.45382 0 807900 -389.45383 -389.45383 -0.72491452 -0.41369945 -1.5448739 -0.21617024 -389.45383 0 808000 -389.45383 -389.45383 -0.21760192 -0.28211104 -0.17080829 -0.19988644 -389.45383 0 808100 -389.45383 -389.45383 -0.12542996 -0.074232514 -0.12930757 -0.1727498 -389.45383 0 808200 -389.45383 -389.45383 0.016755302 0.016945079 0.018902371 0.014418457 -389.45383 0 808300 -389.45383 -389.45383 -0.0004437668 -0.00037815829 -0.00046486165 -0.00048828047 -389.45383 0 808348 -389.45383 -389.45383 0.0011362044 0.0012427145 0.001162011 0.0010038876 -389.45383 0 Loop time of 0.37532 on 1 procs for 557 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 = -389.453821763 -389.453825969 -389.453825969 Force two-norm initial, final = 0.0295839 2.34956e-06 Force max component initial, final = 0.022579 1.4768e-06 Final line search alpha, max atom move = 1 1.4768e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32241 | 0.32241 | 0.32241 | 0.0 | 85.90 Neigh | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.37 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 3.12 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.05 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.14 Other | | 0.03914 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808348 -389.43594 -389.43594 -178.59067 -146.13644 -35.815136 -353.82044 -389.43594 0 808400 -389.43669 -389.43669 13.855629 10.633361 15.472141 15.461385 -389.43669 0 808500 -389.43675 -389.43675 -4.5424768 -0.17835971 -13.240579 -0.20849177 -389.43675 0 808600 -389.43677 -389.43677 -7.7942243 -0.79798796 -5.8461104 -16.738575 -389.43677 0 808700 -389.43678 -389.43678 -0.013834816 -0.120695 0.093012933 -0.013822376 -389.43678 0 808800 -389.43678 -389.43678 0.0053016536 0.0018761658 0.0082224935 0.0058063015 -389.43678 0 808900 -389.43678 -389.43678 1.4731919e-05 5.5209598e-06 1.0448123e-05 2.8226673e-05 -389.43678 0 809000 -389.43678 -389.43678 2.0777417e-05 3.2918591e-05 2.0597037e-05 8.816623e-06 -389.43678 0 809100 -389.43678 -389.43678 -6.785826e-09 -2.0309636e-08 -2.2430209e-08 2.2382367e-08 -389.43678 0 809200 -389.43678 -389.43678 -2.4681914e-08 -2.9529234e-08 -3.2491534e-08 -1.2024975e-08 -389.43678 0 809285 -389.43678 -389.43678 -6.2997069e-09 2.9513601e-09 -3.3729563e-09 -1.8477524e-08 -389.43678 0 Loop time of 0.689436 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435936346 -389.436780973 -389.436780973 Force two-norm initial, final = 0.45874 2.42813e-11 Force max component initial, final = 0.420467 2.19609e-11 Final line search alpha, max atom move = 1 2.19609e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55746 | 0.55746 | 0.55746 | 0.0 | 80.86 Neigh | 0.039912 | 0.039912 | 0.039912 | 0.0 | 5.79 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 3.36 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.13 Other | | 0.06789 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809285 -389.39488 -389.39488 -82.520707 -122.24964 -37.813132 -87.49935 -389.39488 0 809300 -389.39509 -389.39509 -13.752298 -31.734644 -9.2369955 -0.28525498 -389.39509 0 809400 -389.3951 -389.3951 -1.1624301 -0.70900827 -1.5393015 -1.2389806 -389.3951 0 809500 -389.3951 -389.3951 -1.1038795 -1.4349944 -0.95889812 -0.91774609 -389.3951 0 809600 -389.3951 -389.3951 -0.14376153 -0.057252024 -0.076419387 -0.29761318 -389.3951 0 809700 -389.3951 -389.3951 0.33013123 0.39485986 0.39138563 0.2041482 -389.3951 0 809800 -389.3951 -389.3951 0.0068484105 0.0031848915 0.021250308 -0.003889968 -389.3951 0 809900 -389.3951 -389.3951 1.3399958e-05 1.7184619e-05 3.748937e-05 -1.4474115e-05 -389.3951 0 810000 -389.3951 -389.3951 1.6273296e-06 -1.4975037e-05 -3.6884231e-05 5.6741257e-05 -389.3951 0 810100 -389.3951 -389.3951 -2.4897784e-08 -2.3914069e-08 -2.8778605e-08 -2.2000678e-08 -389.3951 0 810121 -389.3951 -389.3951 -3.0234645e-09 -3.1046473e-09 -3.0453681e-09 -2.9203782e-09 -389.3951 0 Loop time of 0.561938 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 = -389.394883471 -389.39510166 -389.39510166 Force two-norm initial, final = 0.193107 7.5807e-12 Force max component initial, final = 0.145232 3.68828e-12 Final line search alpha, max atom move = 1 3.68828e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48025 | 0.48025 | 0.48025 | 0.0 | 85.46 Neigh | 0.0055995 | 0.0055995 | 0.0055995 | 0.0 | 1.00 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 3.12 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.14 Other | | 0.05761 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 810121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810121 -389.32264 -389.32264 75.780329 -25.307617 -22.932912 275.58152 -389.32264 0 810200 -389.32453 -389.32453 -3.0982514 -8.0969083 0.49663764 -1.6944834 -389.32453 0 810300 -389.32454 -389.32454 -0.94299861 -1.4044315 -0.80573209 -0.61883228 -389.32454 0 810400 -389.32454 -389.32454 -0.63902045 -0.53910349 -0.95651005 -0.42144781 -389.32454 0 810500 -389.32454 -389.32454 -0.25744243 -0.74524466 -1.2681083 1.2410257 -389.32454 0 810600 -389.32454 -389.32454 -0.01732138 0.02110548 -0.040285637 -0.032783984 -389.32454 0 810700 -389.32454 -389.32454 -0.055750281 -0.03877891 -0.066678957 -0.061792977 -389.32454 0 810800 -389.32454 -389.32454 -0.0024086156 0.001673285 -0.002138249 -0.0067608829 -389.32454 0 810872 -389.32454 -389.32454 2.1284393e-05 -0.00096818741 0.00097123095 6.080964e-05 -389.32454 0 Loop time of 0.487676 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32263692 -389.324542597 -389.324542597 Force two-norm initial, final = 0.368541 1.66436e-06 Force max component initial, final = 0.327354 1.1538e-06 Final line search alpha, max atom move = 1 1.1538e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41076 | 0.41076 | 0.41076 | 0.0 | 84.23 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 2.68 Comm | 0.015318 | 0.015318 | 0.015318 | 0.0 | 3.14 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.0478 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 810872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810872 -389.22601 -389.22601 224.85945 88.229361 25.282202 561.06678 -389.22601 0 810900 -389.2306 -389.2306 -28.400051 -54.739869 21.924829 -52.385114 -389.2306 0 811000 -389.23092 -389.23092 3.4475379 3.8072426 0.68712934 5.8482419 -389.23092 0 811100 -389.23093 -389.23093 0.15331205 0.21782409 0.037162974 0.20494909 -389.23093 0 811200 -389.23093 -389.23093 0.0024556724 0.066786725 -0.10279662 0.043376913 -389.23093 0 811300 -389.23093 -389.23093 6.3596965e-05 -0.00051101667 0.00012348921 0.00057831835 -389.23093 0 811400 -389.23093 -389.23093 -1.3387908e-06 -1.3458177e-06 1.8759686e-05 -2.1430241e-05 -389.23093 0 811500 -389.23093 -389.23093 -1.2986956e-09 4.5011969e-08 -1.7988139e-08 -3.0919917e-08 -389.23093 0 811600 -389.23093 -389.23093 -2.3537683e-08 5.7914203e-08 -1.5125315e-07 2.2725899e-08 -389.23093 0 811700 -389.23093 -389.23093 -1.1168117e-08 -1.4563518e-08 -1.4932289e-08 -4.0085435e-09 -389.23093 0 811735 -389.23093 -389.23093 4.1058245e-09 5.8705604e-09 -3.1260315e-09 9.5729444e-09 -389.23093 0 Loop time of 0.596519 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226006375 -389.230929434 -389.230929434 Force two-norm initial, final = 0.721453 1.46318e-11 Force max component initial, final = 0.666556 1.13712e-11 Final line search alpha, max atom move = 1 1.13712e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49006 | 0.49006 | 0.49006 | 0.0 | 82.15 Neigh | 0.027851 | 0.027851 | 0.027851 | 0.0 | 4.67 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 3.26 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.13 Other | | 0.05823 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 811735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811735 -389.11704 -389.11704 353.96014 206.79745 87.642036 767.44094 -389.11704 0 811800 -389.12495 -389.12495 -8.1484978 -19.109241 -14.763469 9.4272163 -389.12495 0 811900 -389.12514 -389.12514 -2.9580656 -3.0781646 -3.3401385 -2.4558937 -389.12514 0 812000 -389.12515 -389.12515 1.656907 0.66698833 1.4765693 2.8271635 -389.12515 0 812100 -389.12515 -389.12515 0.030909644 0.0059988324 0.077437268 0.009292833 -389.12515 0 812200 -389.12515 -389.12515 -0.016258791 -0.086226913 -0.0080173092 0.045467849 -389.12515 0 812300 -389.12515 -389.12515 -0.0017204263 0.0051454051 0.001033305 -0.011339989 -389.12515 0 812400 -389.12515 -389.12515 0.00032263201 -0.0011798083 -0.001110082 0.0032577864 -389.12515 0 812500 -389.12515 -389.12515 -1.512185e-05 -3.5622652e-05 0.00025997286 -0.00026971575 -389.12515 0 812600 -389.12515 -389.12515 -1.0172914e-06 -1.0640478e-06 -1.156096e-06 -8.3173041e-07 -389.12515 0 812700 -389.12515 -389.12515 8.0274264e-09 1.1322052e-08 2.5751569e-08 -1.2991341e-08 -389.12515 0 812800 -389.12515 -389.12515 -2.1973196e-09 -2.2757968e-09 -4.0683774e-09 -2.4778472e-10 -389.12515 0 812900 -389.12515 -389.12515 3.8586175e-10 3.0705979e-10 6.8659646e-09 -6.0154391e-09 -389.12515 0 812933 -389.12515 -389.12515 4.306281e-09 1.0399629e-09 4.8578247e-09 7.0210554e-09 -389.12515 0 Loop time of 0.836243 on 1 procs for 1198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11703751 -389.125148231 -389.125148231 Force two-norm initial, final = 1.00078 1.04681e-11 Force max component initial, final = 0.912047 8.34341e-12 Final line search alpha, max atom move = 1 8.34341e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68392 | 0.68392 | 0.68392 | 0.0 | 81.79 Neigh | 0.041416 | 0.041416 | 0.041416 | 0.0 | 4.95 Comm | 0.027407 | 0.027407 | 0.027407 | 0.0 | 3.28 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.13 Other | | 0.0822 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812933 -389.00605 -389.00605 366.33014 172.05092 80.041807 846.89769 -389.00605 0 813000 -389.01445 -389.01445 14.658927 3.0724268 13.444448 27.459907 -389.01445 0 813100 -389.01457 -389.01457 4.2004218 4.8663661 6.0534412 1.6814581 -389.01457 0 813200 -389.01458 -389.01458 -0.24083617 -0.40342832 -0.027685276 -0.29139491 -389.01458 0 813300 -389.01458 -389.01458 0.16898426 0.14272434 0.2072925 0.15693594 -389.01458 0 813400 -389.01458 -389.01458 0.00052401466 -0.00010676159 0.0024521623 -0.00077335673 -389.01458 0 813500 -389.01458 -389.01458 3.9765192e-05 1.1275784e-05 6.8549147e-05 3.9470644e-05 -389.01458 0 813600 -389.01458 -389.01458 2.6441498e-06 6.987907e-05 0.0002181108 -0.00028005742 -389.01458 0 813700 -389.01458 -389.01458 -2.4675159e-09 -1.023385e-07 1.6744472e-08 7.8191478e-08 -389.01458 0 813800 -389.01458 -389.01458 -5.0263329e-09 -2.4617024e-08 9.9620353e-09 -4.2401021e-10 -389.01458 0 813900 -389.01458 -389.01458 3.8256404e-09 -2.09e-09 4.8695736e-09 8.6973476e-09 -389.01458 0 813904 -389.01458 -389.01458 6.900878e-09 1.2344529e-08 7.0269748e-09 1.3311296e-09 -389.01458 0 Loop time of 0.695307 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006054616 -389.014579217 -389.014579217 Force two-norm initial, final = 1.08231 1.78633e-11 Force max component initial, final = 1.00706 1.4689e-11 Final line search alpha, max atom move = 1 1.4689e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56368 | 0.56368 | 0.56368 | 0.0 | 81.07 Neigh | 0.03842 | 0.03842 | 0.03842 | 0.0 | 5.53 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 3.35 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.13 Other | | 0.06883 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813904 -388.89376 -388.89376 438.29185 306.04094 136.17227 872.66234 -388.89376 0 814000 -388.90355 -388.90355 0.86164863 3.3344573 -0.38208473 -0.36742664 -388.90355 0 814100 -388.90359 -388.90359 -1.4954036 -6.3685456 1.4551589 0.42717576 -388.90359 0 814200 -388.90359 -388.90359 0.38527451 0.42065895 0.36262442 0.37254018 -388.90359 0 814300 -388.90359 -388.90359 -0.012856882 0.091481216 -0.1900189 0.059967034 -388.90359 0 814400 -388.90359 -388.90359 -0.0021126512 -0.0077683146 -0.00087206675 0.0023024277 -388.90359 0 814500 -388.90359 -388.90359 0.0055781335 0.0062736717 -0.00014788996 0.010608619 -388.90359 0 814600 -388.90359 -388.90359 -0.00038835316 -0.00042314889 -0.00034232366 -0.00039958693 -388.90359 0 814700 -388.90359 -388.90359 1.6015404e-06 1.666154e-06 1.6319599e-06 1.5065073e-06 -388.90359 0 Loop time of 0.549783 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 = -388.893757601 -388.903593736 -388.903593736 Force two-norm initial, final = 1.16443 4.14321e-09 Force max component initial, final = 1.03823 1.98361e-09 Final line search alpha, max atom move = 1 1.98361e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4493 | 0.4493 | 0.4493 | 0.0 | 81.72 Neigh | 0.027714 | 0.027714 | 0.027714 | 0.0 | 5.04 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 3.27 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.13 Other | | 0.05397 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 814700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814700 -388.79103 -388.79103 466.39515 333.38768 163.67998 902.1178 -388.79103 0 814800 -388.80208 -388.80208 6.4579482 7.1185675 5.2791832 6.9760941 -388.80208 0 814900 -388.80224 -388.80224 9.7239399 3.3974087 16.055123 9.7192879 -388.80224 0 815000 -388.80224 -388.80224 -0.66320785 -0.1956698 -0.97686005 -0.81709369 -388.80224 0 815100 -388.80224 -388.80224 -0.51594744 -0.62512654 -0.39614445 -0.52657133 -388.80224 0 815200 -388.80224 -388.80224 -0.053698219 -0.059714305 -0.0479847 -0.053395653 -388.80224 0 815300 -388.80224 -388.80224 0.00012076578 -0.00013988588 -0.00042518747 0.00092737069 -388.80224 0 815400 -388.80224 -388.80224 -1.3814107e-06 -9.7926184e-07 -2.3156808e-06 -8.4928943e-07 -388.80224 0 815405 -388.80224 -388.80224 -2.7680628e-09 1.3464109e-08 -3.4568091e-08 1.2799794e-08 -388.80224 0 Loop time of 0.497002 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.791032914 -388.802240434 -388.802240434 Force two-norm initial, final = 1.21049 7.06201e-10 Force max component initial, final = 1.07399 1.4029e-10 Final line search alpha, max atom move = 1 1.4029e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39991 | 0.39991 | 0.39991 | 0.0 | 80.46 Neigh | 0.031632 | 0.031632 | 0.031632 | 0.0 | 6.36 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 3.33 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.12 Other | | 0.04816 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815405 -388.78903 -388.78903 6.4054827 -30.442044 -5.313222 54.971714 -388.78903 0 815500 -388.78912 -388.78912 -1.7610708 -0.67708386 -6.2411568 1.6350283 -388.78912 0 815600 -388.78912 -388.78912 -0.051388653 0.18023313 -0.1756939 -0.15870519 -388.78912 0 815685 -388.78912 -388.78912 -7.792799e-05 -0.00039603909 -0.00024663214 0.00040888725 -388.78912 0 Loop time of 0.186529 on 1 procs for 280 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 = -388.789027368 -388.789121218 -388.789121218 Force two-norm initial, final = 0.0811507 1.33781e-06 Force max component initial, final = 0.0654975 4.87157e-07 Final line search alpha, max atom move = 1 4.87157e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15189 | 0.15189 | 0.15189 | 0.0 | 81.43 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 5.51 Comm | 0.0061636 | 0.0061636 | 0.0061636 | 0.0 | 3.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.13 Other | | 0.01793 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 815685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815685 -388.68943 -388.68943 474.45304 374.31148 171.9253 877.12234 -388.68943 0 815700 -388.69899 -388.69899 -54.376781 -73.61019 -91.713975 2.1938213 -388.69899 0 815800 -388.70236 -388.70236 40.846511 91.973136 -3.9156559 34.482054 -388.70236 0 815900 -388.70245 -388.70245 -0.23821862 -0.041940447 -0.47795909 -0.19475632 -388.70245 0 816000 -388.70245 -388.70245 0.37190666 0.36535805 0.35817624 0.39218569 -388.70245 0 816100 -388.70245 -388.70245 0.20470772 1.1011193 -0.12195099 -0.36504513 -388.70245 0 816200 -388.70245 -388.70245 0.039336775 0.033846802 0.12075736 -0.036593842 -388.70245 0 816300 -388.70245 -388.70245 0.035165124 0.081335936 -0.0070143245 0.031173762 -388.70245 0 816400 -388.70245 -388.70245 -0.0086468389 -0.0040517519 -0.0091243353 -0.012764429 -388.70245 0 816421 -388.70245 -388.70245 -0.0012631179 -0.006495699 -0.030372914 0.03307926 -388.70245 0 Loop time of 0.515316 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 = -388.689430136 -388.70245411 -388.70245411 Force two-norm initial, final = 1.19864 5.67777e-05 Force max component initial, final = 1.04511 3.94138e-05 Final line search alpha, max atom move = 1 3.94138e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40902 | 0.40902 | 0.40902 | 0.0 | 79.37 Neigh | 0.039114 | 0.039114 | 0.039114 | 0.0 | 7.59 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 3.39 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04893 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816421 -388.62788 -388.62788 447.68479 408.00826 211.05315 723.99297 -388.62788 0 816500 -388.64352 -388.64352 8.3424481 9.7583005 3.6897232 11.579321 -388.64352 0 816600 -388.64452 -388.64452 16.572441 13.369394 20.890942 15.456987 -388.64452 0 816700 -388.64462 -388.64462 -11.654117 -11.978877 -11.785596 -11.197877 -388.64462 0 816800 -388.64462 -388.64462 0.29059336 -0.06115368 0.60002087 0.33291288 -388.64462 0 816900 -388.64462 -388.64462 -0.23797323 0.020862768 -0.48924181 -0.24554065 -388.64462 0 817000 -388.64462 -388.64462 -0.012894442 -0.025091608 0.00045710422 -0.014048824 -388.64462 0 817003 -388.64462 -388.64462 0.048454593 0.10535423 -0.0087108941 0.048720447 -388.64462 0 Loop time of 0.427763 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627878294 -388.644623875 -388.644623875 Force two-norm initial, final = 1.05876 0.00014083 Force max component initial, final = 0.863554 0.000125915 Final line search alpha, max atom move = 1 0.000125915 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32287 | 0.32287 | 0.32287 | 0.0 | 75.48 Neigh | 0.049676 | 0.049676 | 0.049676 | 0.0 | 11.61 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.57 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.12 Other | | 0.03934 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817003 -388.60467 -388.60467 278.37174 342.92754 103.66427 388.5234 -388.60467 0 817100 -388.61648 -388.61648 -88.792111 -135.16135 -120.13488 -11.0801 -388.61648 0 817200 -388.61681 -388.61681 5.2658093 2.3205116 -0.67504337 14.15196 -388.61681 0 817300 -388.61683 -388.61683 -0.14518294 0.029548725 0.23499434 -0.70009189 -388.61683 0 817400 -388.61684 -388.61684 -0.3718116 -0.32108567 -0.43041798 -0.36393116 -388.61684 0 817500 -388.61684 -388.61684 -0.044578242 0.062821159 -0.012461148 -0.18409474 -388.61684 0 817600 -388.61684 -388.61684 0.091454929 0.059315316 0.14861733 0.066432142 -388.61684 0 817700 -388.61684 -388.61684 -0.018910022 0.15865474 -0.070550678 -0.14483412 -388.61684 0 817795 -388.61684 -388.61684 1.3364112e-05 -2.8847742e-05 0.00023160535 -0.00016266527 -388.61684 0 Loop time of 0.62278 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604671402 -388.616837874 -388.616837874 Force two-norm initial, final = 0.65982 8.9816e-07 Force max component initial, final = 0.464251 2.77275e-07 Final line search alpha, max atom move = 1 2.77275e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48738 | 0.48738 | 0.48738 | 0.0 | 78.26 Neigh | 0.051865 | 0.051865 | 0.051865 | 0.0 | 8.33 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 3.50 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.13 Other | | 0.0608 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 158 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 : 817795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817795 -388.60475 -388.60475 421.91427 470.53658 146.80915 648.39708 -388.60475 0 817800 -388.60949 -388.60949 335.31165 464.82266 -261.85478 802.96706 -388.60949 0 817900 -388.62278 -388.62278 -6.1154588 -24.416839 12.5091 -6.4386376 -388.62278 0 818000 -388.62414 -388.62414 0.23065409 -1.5492266 0.27047121 1.9707176 -388.62414 0 818100 -388.62416 -388.62416 -8.0919653 -7.9444675 -7.2468795 -9.084549 -388.62416 0 818200 -388.62417 -388.62417 0.2217097 0.088289701 0.41491382 0.16192557 -388.62417 0 818300 -388.62417 -388.62417 0.21363668 0.39965715 0.12561561 0.11563726 -388.62417 0 818400 -388.62417 -388.62417 0.22354052 0.27773063 0.28786846 0.10502248 -388.62417 0 818500 -388.62417 -388.62417 -0.032359277 -0.042720854 -0.060337721 0.005980743 -388.62417 0 818600 -388.62417 -388.62417 0.065769399 0.044063245 0.10841649 0.04482846 -388.62417 0 818700 -388.62417 -388.62417 -0.0042876139 0.00053402316 -0.0061949184 -0.0072019465 -388.62417 0 818800 -388.62417 -388.62417 -0.00063550746 -0.00027086549 -0.0012891856 -0.00034647135 -388.62417 0 818900 -388.62417 -388.62417 -0.00023863245 -0.00033065966 -0.0002043996 -0.0001808381 -388.62417 0 819000 -388.62417 -388.62417 6.0130615e-08 6.6257461e-08 5.3486924e-08 6.064746e-08 -388.62417 0 819100 -388.62417 -388.62417 1.7313182e-09 -1.1215199e-08 2.1699437e-08 -5.2902836e-09 -388.62417 0 819117 -388.62417 -388.62417 1.4923951e-08 1.5277181e-08 1.2262777e-08 1.7231894e-08 -388.62417 0 Loop time of 0.909195 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604754278 -388.624168494 -388.624168494 Force two-norm initial, final = 0.992189 3.34858e-11 Force max component initial, final = 0.77606 2.06279e-11 Final line search alpha, max atom move = 1 2.06279e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7443 | 0.7443 | 0.7443 | 0.0 | 81.86 Neigh | 0.044268 | 0.044268 | 0.044268 | 0.0 | 4.87 Comm | 0.029823 | 0.029823 | 0.029823 | 0.0 | 3.28 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.03 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.13 Other | | 0.08934 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 141 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 : 819117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819117 -388.64568 -388.64568 233.08392 287.2814 70.385807 341.58457 -388.64568 0 819200 -388.64792 -388.64792 5.314265 5.8197116 5.7723571 4.3507264 -388.64792 0 819300 -388.64802 -388.64802 0.52145555 0.76635579 -0.26145342 1.0594643 -388.64802 0 819400 -388.64803 -388.64803 -0.052075416 -0.043736409 -0.10587899 -0.0066108525 -388.64803 0 819500 -388.64803 -388.64803 0.033838489 0.041701814 0.018738772 0.04107488 -388.64803 0 819600 -388.64803 -388.64803 0.00035621214 0.00029109908 -0.00064284776 0.0014203851 -388.64803 0 819700 -388.64803 -388.64803 2.4377372e-06 -5.5238401e-06 -1.7161747e-05 2.9998798e-05 -388.64803 0 819800 -388.64803 -388.64803 3.0856406e-09 -1.6598369e-08 -2.9059603e-09 2.8761251e-08 -388.64803 0 819897 -388.64803 -388.64803 -1.8361576e-08 -4.5042836e-08 -2.4818563e-08 1.4776672e-08 -388.64803 0 Loop time of 0.551353 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 = -388.64568271 -388.648025397 -388.648025397 Force two-norm initial, final = 0.550271 6.46195e-11 Force max component initial, final = 0.409791 5.40559e-11 Final line search alpha, max atom move = 1 5.40559e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43806 | 0.43806 | 0.43806 | 0.0 | 79.45 Neigh | 0.040763 | 0.040763 | 0.040763 | 0.0 | 7.39 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 3.41 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.05291 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 127 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819897 -388.66388 -388.66388 140.92655 165.28167 48.333147 209.16483 -388.66388 0 819900 -388.66392 -388.66392 72.865029 72.22869 75.527683 70.838716 -388.66392 0 820000 -388.66465 -388.66465 -0.3700848 6.1958995 -1.1174325 -6.1887214 -388.66465 0 820100 -388.66466 -388.66466 0.0099120399 -0.064163535 0.075552251 0.018347404 -388.66466 0 820200 -388.66466 -388.66466 0.040186035 0.036146116 0.052987471 0.031424519 -388.66466 0 820300 -388.66466 -388.66466 -0.13201219 -0.09976608 -0.150422 -0.1458485 -388.66466 0 820400 -388.66466 -388.66466 -0.00013801675 -0.00094769932 0.0014768588 -0.00094320969 -388.66466 0 820500 -388.66466 -388.66466 -6.2767415e-08 -4.1736995e-07 -1.1900892e-06 1.4191569e-06 -388.66466 0 820600 -388.66466 -388.66466 -2.4876334e-07 -1.5123649e-07 -2.9297195e-07 -3.0208158e-07 -388.66466 0 820622 -388.66466 -388.66466 -4.9219011e-07 -4.9109445e-07 -4.5349212e-07 -5.3198377e-07 -388.66466 0 Loop time of 0.489441 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 = -388.663878906 -388.664656543 -388.664656543 Force two-norm initial, final = 0.330086 1.02648e-09 Force max component initial, final = 0.251078 6.38638e-10 Final line search alpha, max atom move = 1 6.38638e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 82.66 Neigh | 0.018843 | 0.018843 | 0.018843 | 0.0 | 3.85 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 3.26 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.14 Other | | 0.04926 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 820622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820622 -388.67036 -388.67036 51.05707 60.385152 17.779945 75.006112 -388.67036 0 820700 -388.67045 -388.67045 0.30686468 -0.38895283 0.97358646 0.33596043 -388.67045 0 820800 -388.67045 -388.67045 0.38888914 0.31544742 0.31016814 0.54105186 -388.67045 0 820900 -388.67045 -388.67045 -0.09234698 0.084360122 0.032534024 -0.39393509 -388.67045 0 821000 -388.67045 -388.67045 -0.18747793 -0.20404868 -0.13706695 -0.22131816 -388.67045 0 821100 -388.67045 -388.67045 -0.0029485818 -0.013975276 0.00042319332 0.0047063368 -388.67045 0 821200 -388.67045 -388.67045 -0.00043889617 -0.00049725497 -0.0005046809 -0.00031475266 -388.67045 0 821300 -388.67045 -388.67045 -3.2404724e-08 -4.4937007e-07 -2.3238477e-07 5.8454066e-07 -388.67045 0 821400 -388.67045 -388.67045 2.4420003e-07 2.6583201e-07 1.0495676e-07 3.6181131e-07 -388.67045 0 821416 -388.67045 -388.67045 1.0130731e-08 7.9158422e-09 6.9109502e-09 1.55654e-08 -388.67045 0 Loop time of 0.565517 on 1 procs for 794 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 = -388.670358599 -388.670453925 -388.670453925 Force two-norm initial, final = 0.119279 3.1858e-11 Force max component initial, final = 0.0900659 1.86912e-11 Final line search alpha, max atom move = 1 1.86912e-11 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47525 | 0.47525 | 0.47525 | 0.0 | 84.04 Neigh | 0.011512 | 0.011512 | 0.011512 | 0.0 | 2.04 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 3.20 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.13 Other | | 0.05971 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 821416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821416 -388.66384 -388.66384 -55.412404 -66.183986 -19.164366 -80.888861 -388.66384 0 821500 -388.66395 -388.66395 2.6881593 -3.2088015 10.007089 1.2661909 -388.66395 0 821600 -388.66395 -388.66395 0.24512751 -0.30293298 0.84491166 0.19340384 -388.66395 0 821700 -388.66395 -388.66395 -0.70372715 -0.5710028 -1.0049585 -0.53522015 -388.66395 0 821800 -388.66395 -388.66395 -0.37781796 -0.49616552 -0.42597717 -0.21131119 -388.66395 0 821900 -388.66395 -388.66395 0.0017651064 -0.0011178414 0.0011442649 0.0052688956 -388.66395 0 821954 -388.66395 -388.66395 -1.2828739e-05 -0.00019561688 -4.9357833e-05 0.00020648849 -388.66395 0 Loop time of 0.385078 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663840271 -388.663954569 -388.663954569 Force two-norm initial, final = 0.129412 1.21282e-06 Force max component initial, final = 0.0971411 2.47968e-07 Final line search alpha, max atom move = 1 2.47968e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32219 | 0.32219 | 0.32219 | 0.0 | 83.67 Neigh | 0.01023 | 0.01023 | 0.01023 | 0.0 | 2.66 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 3.21 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.13 Other | | 0.03969 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 821954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821954 -388.64602 -388.64602 -138.33033 -165.79334 -46.943411 -202.25424 -388.64602 0 822000 -388.64673 -388.64673 2.2408744 1.4703966 2.6276945 2.6245321 -388.64673 0 822100 -388.64679 -388.64679 0.37210759 0.92326437 -0.30320175 0.49626015 -388.64679 0 822200 -388.64679 -388.64679 0.011387696 -0.024179968 0.056637113 0.0017059435 -388.64679 0 822300 -388.64679 -388.64679 0.013345077 0.024044018 -0.0041841684 0.02017538 -388.64679 0 822400 -388.64679 -388.64679 0.0015507754 0.0016439851 0.0011110787 0.0018972625 -388.64679 0 822458 -388.64679 -388.64679 -5.8809316e-08 -5.4961885e-07 2.6596706e-06 -2.2864797e-06 -388.64679 0 Loop time of 0.378837 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 = -388.64601631 -388.646792103 -388.646792103 Force two-norm initial, final = 0.323579 2.12546e-08 Force max component initial, final = 0.24286 4.21336e-09 Final line search alpha, max atom move = 1 4.21336e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31001 | 0.31001 | 0.31001 | 0.0 | 81.83 Neigh | 0.017104 | 0.017104 | 0.017104 | 0.0 | 4.51 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 3.30 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.14 Other | | 0.03859 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 822458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822458 -388.62064 -388.62064 -201.35043 -236.64334 -68.416239 -298.99171 -388.62064 0 822500 -388.62243 -388.62243 20.582889 0.3015735 28.421604 33.025488 -388.62243 0 822600 -388.62273 -388.62273 0.010882446 0.89838826 0.33318085 -1.1989218 -388.62273 0 822700 -388.62276 -388.62276 -0.5112908 -1.1814342 -0.16677133 -0.18566693 -388.62276 0 822800 -388.62276 -388.62276 -0.47417171 -0.56696384 -0.44859191 -0.40695938 -388.62276 0 822900 -388.62276 -388.62276 0.1909399 0.32882659 0.15796226 0.086030867 -388.62276 0 823000 -388.62276 -388.62276 0.050524097 0.10106758 0.015812529 0.034692179 -388.62276 0 823100 -388.62276 -388.62276 0.14245076 0.053260236 0.23146995 0.14262208 -388.62276 0 823200 -388.62276 -388.62276 -0.16564006 -0.29069839 -0.1708063 -0.035415497 -388.62276 0 823300 -388.62276 -388.62276 0.046858768 0.045383732 0.037225478 0.057967093 -388.62276 0 823400 -388.62276 -388.62276 3.7604137e-06 -2.8159784e-06 2.8006996e-06 1.129652e-05 -388.62276 0 823500 -388.62276 -388.62276 -1.1402008e-05 -1.9411671e-05 -1.7652535e-05 2.8581812e-06 -388.62276 0 823600 -388.62276 -388.62276 -4.1996042e-08 3.1417804e-07 -3.0586258e-07 -1.3430358e-07 -388.62276 0 823700 -388.62276 -388.62276 -3.0801269e-09 -8.0078538e-09 -1.7572661e-08 1.6340134e-08 -388.62276 0 823800 -388.62276 -388.62276 7.1186369e-09 -5.0259835e-10 8.5150333e-09 1.3343476e-08 -388.62276 0 823826 -388.62276 -388.62276 -4.0650716e-08 -3.3292682e-08 -3.3017171e-08 -5.5642296e-08 -388.62276 0 Loop time of 0.925454 on 1 procs for 1368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620643096 -388.622756941 -388.622756941 Force two-norm initial, final = 0.472008 8.8116e-11 Force max component initial, final = 0.358895 6.67794e-11 Final line search alpha, max atom move = 1 6.67794e-11 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76703 | 0.76703 | 0.76703 | 0.0 | 82.88 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 3.92 Comm | 0.029949 | 0.029949 | 0.029949 | 0.0 | 3.24 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.03 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.12 Other | | 0.09086 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823826 -388.59941 -388.59941 -414.94633 -545.52454 -169.26294 -530.05153 -388.59941 0 823900 -388.60997 -388.60997 204.45657 194.41477 296.40604 122.5489 -388.60997 0 824000 -388.61476 -388.61476 20.262842 11.931289 16.516066 32.341169 -388.61476 0 824100 -388.61485 -388.61485 -2.1883518 -10.396101 8.1390972 -4.3080513 -388.61485 0 824200 -388.61487 -388.61487 0.43571647 0.57140282 -0.18403793 0.9197845 -388.61487 0 824300 -388.61487 -388.61487 0.071288219 0.10640889 0.18229688 -0.074841118 -388.61487 0 824400 -388.61487 -388.61487 -0.0004758281 -0.0017837682 0.0053184311 -0.0049621472 -388.61487 0 824500 -388.61487 -388.61487 5.9178713e-05 6.8519914e-05 5.6225095e-05 5.279113e-05 -388.61487 0 824600 -388.61487 -388.61487 1.4291179e-07 1.3789764e-07 1.1225708e-07 1.7858066e-07 -388.61487 0 824689 -388.61487 -388.61487 6.4892226e-10 8.5782855e-09 2.0353265e-10 -6.8350514e-09 -388.61487 0 Loop time of 0.658401 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599405119 -388.61486967 -388.61486967 Force two-norm initial, final = 0.946445 1.78517e-11 Force max component initial, final = 0.654411 1.0262e-11 Final line search alpha, max atom move = 1 1.0262e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50587 | 0.50587 | 0.50587 | 0.0 | 76.83 Neigh | 0.067603 | 0.067603 | 0.067603 | 0.0 | 10.27 Comm | 0.022935 | 0.022935 | 0.022935 | 0.0 | 3.48 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06106 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 199 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 : 824689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824689 -388.63477 -388.63477 -405.71177 -377.32003 -140.5741 -699.24119 -388.63477 0 824700 -388.64293 -388.64293 -186.33717 -148.38893 -213.35663 -197.26594 -388.64293 0 824800 -388.64981 -388.64981 76.200452 105.63502 62.715321 60.251015 -388.64981 0 824900 -388.64996 -388.64996 -1.3910653 -1.0950195 -1.75472 -1.3234565 -388.64996 0 825000 -388.64997 -388.64997 0.61613699 0.52604718 0.48251563 0.83984816 -388.64997 0 825100 -388.64997 -388.64997 0.087901224 0.061535683 -0.08971572 0.29188371 -388.64997 0 825200 -388.64997 -388.64997 -0.006317806 0.0068279376 -0.0074439683 -0.018337387 -388.64997 0 825300 -388.64997 -388.64997 -1.480716e-05 -6.3395551e-06 -4.6455977e-07 -3.7617366e-05 -388.64997 0 825305 -388.64997 -388.64997 0.0009551742 0.001066059 9.7207632e-05 0.001702256 -388.64997 0 Loop time of 0.455083 on 1 procs for 616 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 = -388.634766647 -388.649972042 -388.649972042 Force two-norm initial, final = 0.985787 2.40687e-06 Force max component initial, final = 0.836358 2.0365e-06 Final line search alpha, max atom move = 1 2.0365e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35857 | 0.35857 | 0.35857 | 0.0 | 78.79 Neigh | 0.036992 | 0.036992 | 0.036992 | 0.0 | 8.13 Comm | 0.015655 | 0.015655 | 0.015655 | 0.0 | 3.44 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.14 Other | | 0.0431 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14245 ave 14245 max 14245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14245 Ave neighs/atom = 122.802 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 : 825305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825305 -388.69588 -388.69588 -453.96315 -398.38832 -177.62982 -785.87131 -388.69588 0 825400 -388.70997 -388.70997 23.652498 10.90327 0.48531973 59.568905 -388.70997 0 825500 -388.71048 -388.71048 -1.2051345 -2.7769462 -0.97951374 0.14105652 -388.71048 0 825600 -388.71048 -388.71048 -0.23863176 -0.83818337 0.016289653 0.10599844 -388.71048 0 825700 -388.71048 -388.71048 0.029425641 0.05145339 0.027718388 0.0091051452 -388.71048 0 825800 -388.71048 -388.71048 0.026554337 0.023627984 0.00039012658 0.055644901 -388.71048 0 825900 -388.71048 -388.71048 0.010067923 -0.014387154 -0.0096089935 0.054199916 -388.71048 0 826000 -388.71048 -388.71048 0.005187915 -0.0023462456 0.01004041 0.0078695805 -388.71048 0 826032 -388.71048 -388.71048 0.00037103886 -0.0022320531 0.0052933552 -0.0019481856 -388.71048 0 Loop time of 0.533001 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695882186 -388.710482018 -388.710482018 Force two-norm initial, final = 1.10039 1.55288e-05 Force max component initial, final = 0.938696 6.31422e-06 Final line search alpha, max atom move = 1 6.31422e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42547 | 0.42547 | 0.42547 | 0.0 | 79.83 Neigh | 0.036879 | 0.036879 | 0.036879 | 0.0 | 6.92 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 3.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05175 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826032 -388.78532 -388.78532 -385.13325 -343.83791 -195.65886 -615.90298 -388.78532 0 826100 -388.79642 -388.79642 -131.78357 -112.93856 -115.56491 -166.84726 -388.79642 0 826200 -388.79696 -388.79696 -3.2613611 -6.6331552 -1.3756695 -1.7752585 -388.79696 0 826300 -388.79697 -388.79697 0.14018844 -0.71881261 1.4495198 -0.31014186 -388.79697 0 826400 -388.79697 -388.79697 -0.0037882059 -0.014691813 -0.038222057 0.041549253 -388.79697 0 826500 -388.79697 -388.79697 0.012372696 0.011814393 0.0061792088 0.019124486 -388.79697 0 826600 -388.79697 -388.79697 0.00024230489 0.00035157355 0.0010522367 -0.00067689562 -388.79697 0 826700 -388.79697 -388.79697 -1.0068156e-07 1.2550817e-06 -5.9082324e-07 -9.6630312e-07 -388.79697 0 826715 -388.79697 -388.79697 -1.4312058e-06 -7.3891452e-07 4.6823633e-06 -8.2370663e-06 -388.79697 0 Loop time of 0.516538 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 = -388.785316636 -388.796968989 -388.796968989 Force two-norm initial, final = 0.908661 1.17278e-08 Force max component initial, final = 0.734726 9.82613e-09 Final line search alpha, max atom move = 1 9.82613e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4047 | 0.4047 | 0.4047 | 0.0 | 78.35 Neigh | 0.044317 | 0.044317 | 0.044317 | 0.0 | 8.58 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 3.41 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.04918 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826715 -388.88952 -388.88952 -302.92102 -207.16408 -143.43907 -558.15992 -388.88952 0 826800 -388.90033 -388.90033 -5.5806915 -5.8348995 -7.3296407 -3.5775343 -388.90033 0 826900 -388.90077 -388.90077 -1.4268095 2.9904819 -0.65709341 -6.6138171 -388.90077 0 827000 -388.90077 -388.90077 0.08620832 -0.47643952 0.32470117 0.41036331 -388.90077 0 827100 -388.90077 -388.90077 0.015417952 -0.049997611 -0.021667533 0.117919 -388.90077 0 827200 -388.90077 -388.90077 0.016501319 0.035431458 0.027326069 -0.01325357 -388.90077 0 827300 -388.90077 -388.90077 -0.15896193 -0.16821694 -0.16255452 -0.14611433 -388.90077 0 827400 -388.90077 -388.90077 -0.013262857 -0.12591652 -0.041136036 0.12726399 -388.90077 0 827500 -388.90077 -388.90077 -0.003623042 -0.0033417799 -0.0045403938 -0.0029869522 -388.90077 0 827600 -388.90077 -388.90077 -0.00060238686 -0.00066632681 -0.0005340269 -0.00060680687 -388.90077 0 827700 -388.90077 -388.90077 -1.1471887e-06 -1.832388e-06 -1.2843014e-06 -3.2487664e-07 -388.90077 0 827736 -388.90077 -388.90077 -1.9279728e-08 -2.7805733e-08 -6.9480296e-08 3.9446845e-08 -388.90077 0 Loop time of 0.749218 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889516396 -388.90077048 -388.90077048 Force two-norm initial, final = 0.774776 2.78374e-10 Force max component initial, final = 0.665166 8.27113e-11 Final line search alpha, max atom move = 1 8.27113e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59356 | 0.59356 | 0.59356 | 0.0 | 79.22 Neigh | 0.05808 | 0.05808 | 0.05808 | 0.0 | 7.75 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 3.38 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.12 Other | | 0.07112 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827736 -389.0122 -389.0122 -445.20957 -305.56179 -147.72033 -882.34659 -389.0122 0 827800 -389.02547 -389.02547 -51.268909 -87.342245 -9.8199042 -56.644577 -389.02547 0 827900 -389.02622 -389.02622 -33.582706 -41.510613 -45.009764 -14.22774 -389.02622 0 828000 -389.02623 -389.02623 -0.20224029 -2.1632537 1.2980025 0.25853034 -389.02623 0 828100 -389.02624 -389.02624 1.0612379 0.76794995 2.0837075 0.33205618 -389.02624 0 828200 -389.02624 -389.02624 -0.039353713 -0.016189968 -0.074231711 -0.027639459 -389.02624 0 828300 -389.02624 -389.02624 -0.092715647 -0.031124134 -0.2174332 -0.029589609 -389.02624 0 828400 -389.02624 -389.02624 -0.057027065 0.0079376284 -0.094426209 -0.084592615 -389.02624 0 828500 -389.02624 -389.02624 0.0022354859 0.0024633524 0.0019140286 0.0023290769 -389.02624 0 828510 -389.02624 -389.02624 -0.00031413721 -0.0051292351 -0.00041065561 0.0045974791 -389.02624 0 Loop time of 0.557829 on 1 procs for 774 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 = -389.012196534 -389.026236513 -389.026236513 Force two-norm initial, final = 1.16756 8.26577e-06 Force max component initial, final = 1.05044 6.09955e-06 Final line search alpha, max atom move = 1 6.09955e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4472 | 0.4472 | 0.4472 | 0.0 | 80.17 Neigh | 0.037706 | 0.037706 | 0.037706 | 0.0 | 6.76 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 3.43 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.12 Other | | 0.05298 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 828510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828510 -389.15095 -389.15095 -351.12325 -178.3763 -96.165472 -778.82799 -389.15095 0 828600 -389.16093 -389.16093 5.7276985 -9.1177532 5.089037 21.211812 -389.16093 0 828700 -389.16106 -389.16106 -0.51744909 -0.36469378 -2.3640867 1.1764332 -389.16106 0 828800 -389.16106 -389.16106 -1.2187998 -2.4130128 -2.0233181 0.77993136 -389.16106 0 828900 -389.16106 -389.16106 0.35629005 0.24118467 -0.22928336 1.0569688 -389.16106 0 829000 -389.16106 -389.16106 0.094078928 0.071631511 0.070801192 0.13980408 -389.16106 0 829100 -389.16106 -389.16106 0.079995912 0.1171555 0.089394116 0.033438124 -389.16106 0 829200 -389.16106 -389.16106 0.060754461 0.050222849 0.035888705 0.096151831 -389.16106 0 829300 -389.16106 -389.16106 -0.0280132 -0.07333382 -0.029206446 0.018500665 -389.16106 0 829400 -389.16106 -389.16106 -0.0026734733 0.0022082169 -0.0017912387 -0.008437398 -389.16106 0 829441 -389.16106 -389.16106 -0.0022050389 -0.0018238694 -0.0021878621 -0.0026033852 -389.16106 0 Loop time of 0.666715 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 = -389.150950622 -389.161064354 -389.161064354 Force two-norm initial, final = 1.00525 5.42055e-06 Force max component initial, final = 0.926276 3.09674e-06 Final line search alpha, max atom move = 1 3.09674e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54201 | 0.54201 | 0.54201 | 0.0 | 81.30 Neigh | 0.038502 | 0.038502 | 0.038502 | 0.0 | 5.77 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 3.24 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.12 Other | | 0.06356 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829441 -389.28779 -389.28779 -280.86006 -109.23884 -70.078692 -663.26266 -389.28779 0 829500 -389.29541 -389.29541 -1.2086128 -12.36389 -10.339398 19.077449 -389.29541 0 829600 -389.29556 -389.29556 0.2853586 -1.4752618 -0.35893108 2.6902686 -389.29556 0 829700 -389.29556 -389.29556 -0.57483612 -2.8014325 1.0066831 0.070241111 -389.29556 0 829800 -389.29556 -389.29556 0.48236338 0.48238166 0.48747689 0.47723158 -389.29556 0 829900 -389.29556 -389.29556 -0.046432069 0.031292226 -0.047300202 -0.12328823 -389.29556 0 830000 -389.29556 -389.29556 0.045731246 0.051651965 0.067417452 0.018124321 -389.29556 0 830100 -389.29556 -389.29556 0.0022236556 -0.0094096577 0.0037487769 0.012331848 -389.29556 0 830193 -389.29556 -389.29556 -0.011333843 0.011260692 -0.052011849 0.0067496278 -389.29556 0 Loop time of 0.533099 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287790919 -389.295558607 -389.295558607 Force two-norm initial, final = 0.853603 6.4051e-05 Force max component initial, final = 0.788292 6.17867e-05 Final line search alpha, max atom move = 1 6.17867e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43941 | 0.43941 | 0.43941 | 0.0 | 82.43 Neigh | 0.024083 | 0.024083 | 0.024083 | 0.0 | 4.52 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.20 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.04 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.05169 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 830193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830193 -389.41313 -389.41313 -172.03657 20.630792 -12.234043 -524.50644 -389.41313 0 830200 -389.41697 -389.41697 -2.377633 -14.948216 -12.671575 20.486892 -389.41697 0 830300 -389.41843 -389.41843 18.282895 21.410793 20.254763 13.183128 -389.41843 0 830400 -389.41844 -389.41844 0.55951687 0.37567601 0.71625075 0.58662383 -389.41844 0 830500 -389.41844 -389.41844 0.66218612 0.6271846 0.76276511 0.59660864 -389.41844 0 830600 -389.41844 -389.41844 0.022624749 0.068491176 -0.10431929 0.10370235 -389.41844 0 830607 -389.41844 -389.41844 -0.045788678 -0.030442242 -0.045500622 -0.061423172 -389.41844 0 Loop time of 0.309415 on 1 procs for 414 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 = -389.413127395 -389.418438237 -389.418438237 Force two-norm initial, final = 0.670064 0.000127931 Force max component initial, final = 0.623065 7.29859e-05 Final line search alpha, max atom move = 1 7.29859e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2416 | 0.2416 | 0.2416 | 0.0 | 78.08 Neigh | 0.028399 | 0.028399 | 0.028399 | 0.0 | 9.18 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 3.41 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.12 Other | | 0.02837 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 830607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830607 -389.51599 -389.51599 -84.807697 102.8873 30.069792 -387.38018 -389.51599 0 830700 -389.51877 -389.51877 -4.4663202 -5.8652877 -4.103374 -3.4302989 -389.51877 0 830800 -389.51878 -389.51878 0.22149793 -0.67885845 0.5674402 0.77591203 -389.51878 0 830900 -389.51878 -389.51878 0.33513484 0.45871959 0.22619478 0.32049015 -389.51878 0 831000 -389.51878 -389.51878 0.096814416 0.082141889 0.14465358 0.063647783 -389.51878 0 831100 -389.51878 -389.51878 0.0045224778 0.016227495 -0.0023068903 -0.0003531717 -389.51878 0 831159 -389.51878 -389.51878 -0.00090821132 -0.0010553498 -0.00081870692 -0.00085057725 -389.51878 0 Loop time of 0.3895 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 = -389.515993505 -389.518779541 -389.518779541 Force two-norm initial, final = 0.511397 1.90219e-06 Force max component initial, final = 0.460024 1.25269e-06 Final line search alpha, max atom move = 1 1.25269e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31932 | 0.31932 | 0.31932 | 0.0 | 81.98 Neigh | 0.019887 | 0.019887 | 0.019887 | 0.0 | 5.11 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 3.22 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.03719 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 831159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831159 -389.58703 -389.58703 -94.905751 54.390044 40.196315 -379.30361 -389.58703 0 831200 -389.58869 -389.58869 46.855485 69.115373 38.043875 33.407209 -389.58869 0 831300 -389.58878 -389.58878 0.31219958 1.9080255 -1.0759199 0.10449316 -389.58878 0 831400 -389.58878 -389.58878 -1.4948808 -1.3891635 -0.11455947 -2.9809195 -389.58878 0 831500 -389.58878 -389.58878 -0.18426387 -0.80305572 0.031759722 0.21850437 -389.58878 0 831600 -389.58878 -389.58878 0.005094647 0.0086450475 0.006446821 0.00019207255 -389.58878 0 831700 -389.58878 -389.58878 0.00044429301 0.00124354 0.000753124 -0.00066378497 -389.58878 0 831800 -389.58878 -389.58878 1.6140615e-05 2.406709e-05 2.2172367e-05 2.1823874e-06 -389.58878 0 831900 -389.58878 -389.58878 2.3650374e-07 2.2716394e-07 2.8786275e-07 1.9448452e-07 -389.58878 0 832000 -389.58878 -389.58878 2.2599658e-08 2.6972419e-08 2.2157848e-08 1.8668708e-08 -389.58878 0 832080 -389.58878 -389.58878 8.363268e-10 4.0733262e-09 -2.2518799e-09 6.8753408e-10 -389.58878 0 Loop time of 0.646016 on 1 procs for 921 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 = -389.587033534 -389.588779205 -389.588779205 Force two-norm initial, final = 0.474349 7.24702e-12 Force max component initial, final = 0.450369 4.83473e-12 Final line search alpha, max atom move = 1 4.83473e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54131 | 0.54131 | 0.54131 | 0.0 | 83.79 Neigh | 0.01921 | 0.01921 | 0.01921 | 0.0 | 2.97 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 3.13 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.13 Other | | 0.0643 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 832080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832080 -389.62645 -389.62645 -49.160948 -7.4136474 57.490249 -197.55945 -389.62645 0 832100 -389.6268 -389.6268 32.472697 40.560643 40.194843 16.662605 -389.6268 0 832200 -389.62685 -389.62685 -1.6789642 -2.7576366 -0.42573338 -1.8535226 -389.62685 0 832300 -389.62685 -389.62685 -0.1374451 0.019845175 -0.2853067 -0.14687377 -389.62685 0 832400 -389.62685 -389.62685 -0.30559698 -0.64638377 0.023383664 -0.29379084 -389.62685 0 832500 -389.62685 -389.62685 -0.013046709 -0.027643214 -0.0019670282 -0.0095298855 -389.62685 0 832600 -389.62685 -389.62685 -0.0017053676 -0.0058079424 0.0047889367 -0.004097097 -389.62685 0 832700 -389.62685 -389.62685 -0.0025772261 -0.0014830248 -0.0032661935 -0.0029824599 -389.62685 0 832800 -389.62685 -389.62685 7.7912654e-06 4.3749103e-06 9.6319499e-06 9.3669359e-06 -389.62685 0 832900 -389.62685 -389.62685 -7.2082724e-07 -1.1353523e-06 -5.2391113e-07 -5.0321831e-07 -389.62685 0 833000 -389.62685 -389.62685 -5.6966091e-09 6.7040532e-09 -1.5280286e-08 -8.5135949e-09 -389.62685 0 833064 -389.62685 -389.62685 -1.2106145e-10 5.4812466e-09 4.5842938e-10 -6.3028603e-09 -389.62685 0 Loop time of 0.708339 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 = -389.62645267 -389.626851945 -389.626851945 Force two-norm initial, final = 0.250256 1.16531e-11 Force max component initial, final = 0.234541 7.48393e-12 Final line search alpha, max atom move = 1 7.48393e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59676 | 0.59676 | 0.59676 | 0.0 | 84.25 Neigh | 0.015367 | 0.015367 | 0.015367 | 0.0 | 2.17 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 3.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.13 Other | | 0.0727 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 833064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833064 -389.63814 -389.63814 -5.7144591 -39.429888 64.582171 -42.29566 -389.63814 0 833100 -389.63815 -389.63815 -0.53198578 0.25260936 -1.4389996 -0.40956709 -389.63815 0 833200 -389.63815 -389.63815 -0.61117005 -0.87027755 -0.19296698 -0.77026562 -389.63815 0 833300 -389.63815 -389.63815 -0.54039817 -0.50347669 -1.2118322 0.09411439 -389.63815 0 833400 -389.63815 -389.63815 -0.3189904 -0.062475096 -0.19693567 -0.69756042 -389.63815 0 833500 -389.63815 -389.63815 -0.026301544 -0.099087168 -0.017844844 0.038027379 -389.63815 0 833600 -389.63815 -389.63815 -0.0016461489 6.692303e-06 -0.0039455387 -0.0009996004 -389.63815 0 833700 -389.63815 -389.63815 -0.0026607354 -0.002934646 -0.0018806655 -0.0031668948 -389.63815 0 833800 -389.63815 -389.63815 -6.3599418e-06 6.3477327e-05 6.8123389e-05 -0.00015068054 -389.63815 0 833900 -389.63815 -389.63815 -9.1185274e-09 -1.806863e-06 2.8062899e-07 1.4988785e-06 -389.63815 0 833943 -389.63815 -389.63815 -5.328068e-09 -7.2326512e-09 -5.5483396e-09 -3.2032133e-09 -389.63815 0 Loop time of 0.583615 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638137094 -389.638154286 -389.638154286 Force two-norm initial, final = 0.103187 1.60332e-11 Force max component initial, final = 0.0766658 8.58629e-12 Final line search alpha, max atom move = 1 8.58629e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50048 | 0.50048 | 0.50048 | 0.0 | 85.75 Neigh | 0.0048528 | 0.0048528 | 0.0048528 | 0.0 | 0.83 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 3.12 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.14 Other | | 0.05912 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 833943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833943 -389.628 -389.628 21.432459 -58.817289 71.834291 51.280374 -389.628 0 834000 -389.62804 -389.62804 -0.33607929 -0.30355199 -0.078702999 -0.62598289 -389.62804 0 834100 -389.62804 -389.62804 -0.014442689 0.19047831 -0.16796305 -0.06584332 -389.62804 0 834200 -389.62804 -389.62804 0.092425788 0.075625917 0.1072386 0.094412843 -389.62804 0 834288 -389.62804 -389.62804 -0.051165526 -0.064326233 -0.043714638 -0.045455706 -389.62804 0 Loop time of 0.230967 on 1 procs for 345 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 = -389.628004074 -389.628040464 -389.628040464 Force two-norm initial, final = 0.126958 0.000107881 Force max component initial, final = 0.085274 7.63714e-05 Final line search alpha, max atom move = 1 7.63714e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19842 | 0.19842 | 0.19842 | 0.0 | 85.91 Neigh | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.80 Comm | 0.0071282 | 0.0071282 | 0.0071282 | 0.0 | 3.09 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.13 Other | | 0.02321 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 834288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834288 -389.60266 -389.60266 42.858406 -93.514409 76.374404 145.71522 -389.60266 0 834300 -389.60282 -389.60282 -4.1073761 4.9975087 -16.861894 -0.45774298 -389.60282 0 834400 -389.60287 -389.60287 -0.19304689 -0.79767114 0.26069569 -0.042165215 -389.60287 0 834500 -389.60287 -389.60287 0.28477133 0.15239836 0.092726144 0.60918947 -389.60287 0 834600 -389.60287 -389.60287 -0.025345574 -0.020709386 -0.040592058 -0.014735278 -389.60287 0 834700 -389.60287 -389.60287 8.8177486e-05 -0.00017323529 -5.8779491e-05 0.00049654724 -389.60287 0 834800 -389.60287 -389.60287 2.646297e-06 2.4990712e-06 2.7186067e-06 2.7212131e-06 -389.60287 0 834900 -389.60287 -389.60287 5.1042515e-09 7.5949804e-09 -8.6307677e-09 1.6348542e-08 -389.60287 0 835000 -389.60287 -389.60287 7.71943e-11 1.0645554e-09 -1.6302566e-09 7.9728413e-10 -389.60287 0 835026 -389.60287 -389.60287 4.7544729e-09 5.7567071e-09 6.3781795e-09 2.1285322e-09 -389.60287 0 Loop time of 0.520831 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602664848 -389.602868303 -389.602868303 Force two-norm initial, final = 0.228282 1.11199e-11 Force max component initial, final = 0.172982 7.57166e-12 Final line search alpha, max atom move = 1 7.57166e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44459 | 0.44459 | 0.44459 | 0.0 | 85.36 Neigh | 0.0061593 | 0.0061593 | 0.0061593 | 0.0 | 1.18 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.07 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05326 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 835026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835026 -389.56878 -389.56878 26.17384 -162.37832 51.892198 189.00764 -389.56878 0 835100 -389.56908 -389.56908 -3.1462566 -3.7465678 -4.2945558 -1.3976462 -389.56908 0 835200 -389.56908 -389.56908 0.084207516 -0.76956362 0.7567984 0.26538777 -389.56908 0 835300 -389.56908 -389.56908 0.38539367 0.36794267 0.24052379 0.54771453 -389.56908 0 835400 -389.56908 -389.56908 0.106871 0.11101942 0.11480434 0.094789251 -389.56908 0 835500 -389.56908 -389.56908 -0.0008783424 0.00094504074 -0.0060694556 0.0024893877 -389.56908 0 835600 -389.56908 -389.56908 1.8025676e-05 2.2630474e-05 -2.8428902e-06 3.4289446e-05 -389.56908 0 835700 -389.56908 -389.56908 3.8559488e-05 4.8559762e-05 3.0284235e-05 3.6834467e-05 -389.56908 0 835800 -389.56908 -389.56908 7.6916317e-08 8.7346968e-08 8.3896638e-08 5.9505345e-08 -389.56908 0 835880 -389.56908 -389.56908 -2.5745187e-08 2.0264368e-09 -3.0457076e-08 -4.8804923e-08 -389.56908 0 Loop time of 0.587234 on 1 procs for 854 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 = -389.568778631 -389.569084092 -389.569084092 Force two-norm initial, final = 0.305808 6.90017e-11 Force max component initial, final = 0.224388 5.79296e-11 Final line search alpha, max atom move = 1 5.79296e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49751 | 0.49751 | 0.49751 | 0.0 | 84.72 Neigh | 0.012572 | 0.012572 | 0.012572 | 0.0 | 2.14 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 3.10 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.13 Other | | 0.05807 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 835880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835880 -389.53176 -389.53176 -28.208096 -237.03774 3.5572085 148.85624 -389.53176 0 835900 -389.53195 -389.53195 -9.3081308 -23.629694 8.1879537 -12.482652 -389.53195 0 836000 -389.532 -389.532 -0.04069386 0.25972362 -0.058849461 -0.32295574 -389.532 0 836100 -389.532 -389.532 0.019846367 -0.023088129 0.033993252 0.048633977 -389.532 0 836200 -389.532 -389.532 0.014705167 0.021210337 0.033074136 -0.010168972 -389.532 0 836300 -389.532 -389.532 -0.00052539166 -0.0016318564 0.0011467964 -0.001091115 -389.532 0 836400 -389.532 -389.532 -9.5422633e-08 -1.9090213e-07 -1.1471554e-07 1.9349772e-08 -389.532 0 836500 -389.532 -389.532 -4.5853123e-08 -8.5722203e-08 -1.8447596e-08 -3.338957e-08 -389.532 0 836501 -389.532 -389.532 1.6639701e-08 -1.848819e-08 4.1365282e-08 2.7042012e-08 -389.532 0 Loop time of 0.424309 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531762674 -389.531998628 -389.531998628 Force two-norm initial, final = 0.334191 6.30494e-11 Force max component initial, final = 0.281419 4.91087e-11 Final line search alpha, max atom move = 1 4.91087e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36208 | 0.36208 | 0.36208 | 0.0 | 85.33 Neigh | 0.0063758 | 0.0063758 | 0.0063758 | 0.0 | 1.50 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 3.07 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.13 Other | | 0.04215 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 836501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836501 -389.49482 -389.49482 -59.936131 -203.05103 -46.904954 70.147589 -389.49482 0 836600 -389.49492 -389.49492 -0.47237439 -0.61683162 -0.32468007 -0.47561147 -389.49492 0 836700 -389.49492 -389.49492 -0.70298927 -0.26701793 -0.44692164 -1.3950283 -389.49492 0 836800 -389.49492 -389.49492 -0.14068013 -0.37422722 0.27112036 -0.31893352 -389.49492 0 836900 -389.49492 -389.49492 -0.036983741 -0.036347899 -0.040861546 -0.033741778 -389.49492 0 837000 -389.49492 -389.49492 0.0010673261 0.0011131813 0.0010628007 0.0010259964 -389.49492 0 837100 -389.49492 -389.49492 -2.2996472e-06 8.3643752e-05 -3.0052527e-05 -6.0490167e-05 -389.49492 0 837200 -389.49492 -389.49492 -2.4608408e-06 -3.1639905e-05 2.7575106e-05 -3.3177238e-06 -389.49492 0 837261 -389.49492 -389.49492 3.0251047e-07 -1.2689658e-06 2.8458099e-06 -6.693127e-07 -389.49492 0 Loop time of 0.535445 on 1 procs for 760 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 = -389.494823448 -389.494918963 -389.494918963 Force two-norm initial, final = 0.262453 3.97349e-09 Force max component initial, final = 0.241066 3.37846e-09 Final line search alpha, max atom move = 1 3.37846e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45887 | 0.45887 | 0.45887 | 0.0 | 85.70 Neigh | 0.0053067 | 0.0053067 | 0.0053067 | 0.0 | 0.99 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 3.05 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.12 Other | | 0.05418 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 837261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837261 -389.46157 -389.46157 10.859768 -44.009488 -42.578275 119.16707 -389.46157 0 837300 -389.46171 -389.46171 10.315258 8.4475508 10.435241 12.062983 -389.46171 0 837400 -389.46172 -389.46172 -0.041147575 -0.50573397 0.35851293 0.023778317 -389.46172 0 837500 -389.46172 -389.46172 0.11358814 0.17833204 0.058089503 0.10434286 -389.46172 0 837600 -389.46172 -389.46172 0.018457202 0.017614158 0.022312014 0.015445434 -389.46172 0 837700 -389.46172 -389.46172 -0.00033155532 0.0019018349 0.0035468918 -0.0064433927 -389.46172 0 837800 -389.46172 -389.46172 -9.6628576e-05 -6.8501821e-05 -0.0001221538 -9.9230108e-05 -389.46172 0 837900 -389.46172 -389.46172 -2.2941246e-07 -1.3353041e-06 5.3053433e-07 1.1653238e-07 -389.46172 0 838000 -389.46172 -389.46172 -2.4291898e-08 -1.4873823e-08 -1.0741551e-07 4.9413636e-08 -389.46172 0 838022 -389.46172 -389.46172 -5.615336e-09 2.0881519e-09 1.2632148e-08 -3.1566308e-08 -389.46172 0 Loop time of 0.526789 on 1 procs for 761 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 = -389.46157136 -389.461720548 -389.461720548 Force two-norm initial, final = 0.162987 4.25707e-11 Force max component initial, final = 0.141469 3.7469e-11 Final line search alpha, max atom move = 1 3.7469e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44355 | 0.44355 | 0.44355 | 0.0 | 84.20 Neigh | 0.014691 | 0.014691 | 0.014691 | 0.0 | 2.79 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.13 Other | | 0.05147 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 838022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838022 -389.43732 -389.43732 103.19353 173.0009 -24.863441 161.44314 -389.43732 0 838100 -389.43756 -389.43756 -1.2465753 1.0932584 -0.71960979 -4.1133746 -389.43756 0 838200 -389.43757 -389.43757 -0.69951174 -0.57106636 -1.0681676 -0.45930129 -389.43757 0 838300 -389.43757 -389.43757 -0.76301131 -0.42123597 -0.92763039 -0.94016759 -389.43757 0 838400 -389.43757 -389.43757 1.0324565 1.4559306 0.026013646 1.6154254 -389.43757 0 838500 -389.43757 -389.43757 0.028269119 0.026988089 0.064777769 -0.006958502 -389.43757 0 838600 -389.43757 -389.43757 0.15093865 0.15136161 0.13723839 0.16421596 -389.43757 0 838700 -389.43757 -389.43757 0.10391862 0.10148757 0.10617987 0.10408843 -389.43757 0 838800 -389.43757 -389.43757 -0.0080198162 -0.0073069182 -0.0092087122 -0.0075438183 -389.43757 0 838900 -389.43757 -389.43757 -2.4480554e-06 -9.4625319e-06 -2.6649563e-06 4.783322e-06 -389.43757 0 839000 -389.43757 -389.43757 -5.8802271e-07 -9.9069148e-07 1.7725357e-07 -9.5063022e-07 -389.43757 0 839053 -389.43757 -389.43757 2.9396109e-08 2.9250708e-09 1.218565e-09 8.4044692e-08 -389.43757 0 Loop time of 0.728011 on 1 procs for 1031 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 = -389.437324826 -389.437569081 -389.437569081 Force two-norm initial, final = 0.285511 1.03698e-10 Force max component initial, final = 0.205384 9.97783e-11 Final line search alpha, max atom move = 1 9.97783e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61875 | 0.61875 | 0.61875 | 0.0 | 84.99 Neigh | 0.01116 | 0.01116 | 0.01116 | 0.0 | 1.53 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 3.12 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.14 Other | | 0.07418 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 839053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839053 -389.42198 -389.42198 48.493511 59.819387 -34.405358 120.0665 -389.42198 0 839100 -389.42207 -389.42207 0.51359783 -4.0466597 -0.50631767 6.0937708 -389.42207 0 839200 -389.42207 -389.42207 0.2397085 0.35023155 -0.011830823 0.38072477 -389.42207 0 839300 -389.42207 -389.42207 0.44966112 1.145746 0.084394678 0.11884267 -389.42207 0 839400 -389.42207 -389.42207 0.36335978 0.73856635 0.3497077 0.0018052803 -389.42207 0 839500 -389.42207 -389.42207 -0.072924305 -0.13847282 -0.037653282 -0.042646808 -389.42207 0 839600 -389.42207 -389.42207 -8.0055084e-06 2.2447242e-05 -7.1250676e-05 2.4786909e-05 -389.42207 0 839700 -389.42207 -389.42207 1.9688245e-05 -1.4115688e-06 5.2255871e-05 8.2204336e-06 -389.42207 0 839775 -389.42207 -389.42207 4.9003076e-07 -8.8213984e-07 -2.3734698e-07 2.5895791e-06 -389.42207 0 Loop time of 0.504044 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 = -389.421982954 -389.42207482 -389.42207482 Force two-norm initial, final = 0.165662 3.27582e-09 Force max component initial, final = 0.142562 3.07458e-09 Final line search alpha, max atom move = 1 3.07458e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42563 | 0.42563 | 0.42563 | 0.0 | 84.44 Neigh | 0.011342 | 0.011342 | 0.011342 | 0.0 | 2.25 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 3.16 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.13 Other | | 0.0504 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 839775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839775 -389.40844 -389.40844 34.394041 1.7582308 -11.899722 113.32361 -389.40844 0 839800 -389.4085 -389.4085 -2.0982766 -3.143866 -1.0026573 -2.1483066 -389.4085 0 839900 -389.40851 -389.40851 -1.7587278 -0.1295211 -1.9617785 -3.1848838 -389.40851 0 840000 -389.40851 -389.40851 -0.63595751 -1.6824513 -0.71469138 0.48927018 -389.40851 0 840100 -389.40851 -389.40851 -0.72254626 0.09277533 -1.5687343 -0.69167985 -389.40851 0 840200 -389.40851 -389.40851 -0.19636574 -0.38545495 -0.19113199 -0.012510287 -389.40851 0 840300 -389.40851 -389.40851 -0.0097639912 -0.015697221 -0.020864831 0.0072700777 -389.40851 0 840400 -389.40851 -389.40851 -0.0028564232 -0.0019597961 0.0011564917 -0.0077659652 -389.40851 0 840500 -389.40851 -389.40851 -0.00098904662 -0.003826122 0.0020611379 -0.0012021557 -389.40851 0 840600 -389.40851 -389.40851 -3.5231619e-05 -3.3022722e-05 -3.4955289e-05 -3.7716846e-05 -389.40851 0 840636 -389.40851 -389.40851 5.0854964e-10 1.0695981e-07 3.1616099e-07 -4.2159515e-07 -389.40851 0 Loop time of 0.605074 on 1 procs for 861 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 = -389.408443151 -389.40851166 -389.40851166 Force two-norm initial, final = 0.136146 1.52298e-09 Force max component initial, final = 0.134565 5.00579e-10 Final line search alpha, max atom move = 0.5 2.5029e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51534 | 0.51534 | 0.51534 | 0.0 | 85.17 Neigh | 0.0071621 | 0.0071621 | 0.0071621 | 0.0 | 1.18 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 3.14 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.13 Other | | 0.06261 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840636 -389.39744 -389.39744 10.529447 -77.125319 8.2987593 100.4149 -389.39744 0 840700 -389.39749 -389.39749 3.0237755 5.1032801 1.3636676 2.6043787 -389.39749 0 840800 -389.39749 -389.39749 -0.41016893 0.054716805 -0.79226426 -0.49295933 -389.39749 0 840900 -389.3975 -389.3975 -0.30834214 -0.55442907 -0.18855417 -0.18204317 -389.3975 0 841000 -389.3975 -389.3975 -0.013503975 -0.063276936 -0.045099895 0.067864906 -389.3975 0 841100 -389.3975 -389.3975 -0.0080477912 -0.0092592575 -0.0070309158 -0.0078532004 -389.3975 0 841144 -389.3975 -389.3975 -1.8068479e-05 -2.0468273e-05 -5.8083893e-05 2.4346728e-05 -389.3975 0 Loop time of 0.331721 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39743957 -389.397495094 -389.397495094 Force two-norm initial, final = 0.151148 1.59763e-07 Force max component initial, final = 0.119242 6.89762e-08 Final line search alpha, max atom move = 1 6.89762e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28424 | 0.28424 | 0.28424 | 0.0 | 85.69 Neigh | 0.003809 | 0.003809 | 0.003809 | 0.0 | 1.15 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 3.05 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.13 Other | | 0.03303 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 841144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841144 -389.39554 -389.39554 -43.862826 -188.96425 0.82577991 56.549994 -389.39554 0 841200 -389.39561 -389.39561 3.2219914 1.4669675 2.763399 5.4356077 -389.39561 0 841300 -389.39561 -389.39561 -0.073192896 -0.12490443 -0.039475887 -0.05519837 -389.39561 0 841400 -389.39561 -389.39561 -0.0065471343 -0.0065476454 0.0229633 -0.036057057 -389.39561 0 841500 -389.39561 -389.39561 -1.4762718e-06 1.3929824e-05 -2.1591652e-05 3.2330125e-06 -389.39561 0 841600 -389.39561 -389.39561 4.64945e-07 -9.7059545e-06 1.2425341e-05 -1.3245511e-06 -389.39561 0 841700 -389.39561 -389.39561 -2.5782528e-09 5.7913228e-09 -1.6472947e-08 2.946866e-09 -389.39561 0 841705 -389.39561 -389.39561 3.0584905e-08 2.3409497e-08 5.1765943e-08 1.6579275e-08 -389.39561 0 Loop time of 0.367885 on 1 procs for 561 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 = -389.395538252 -389.395609647 -389.395609647 Force two-norm initial, final = 0.235447 7.55173e-11 Force max component initial, final = 0.224399 6.14666e-11 Final line search alpha, max atom move = 1 6.14666e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31571 | 0.31571 | 0.31571 | 0.0 | 85.82 Neigh | 0.0032122 | 0.0032122 | 0.0032122 | 0.0 | 0.87 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 3.07 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.13 Other | | 0.0371 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841705 -389.4026 -389.4026 54.830109 31.245725 20.110703 113.1339 -389.4026 0 841800 -389.40267 -389.40267 -3.0488107 -1.8057266 -2.5353685 -4.8053369 -389.40267 0 841900 -389.40267 -389.40267 -0.78875259 -0.16310857 -1.3441038 -0.85904543 -389.40267 0 842000 -389.40267 -389.40267 -1.3130519 -2.0616024 -0.73237855 -1.1451746 -389.40267 0 842100 -389.40267 -389.40267 -0.17411594 -0.368284 -0.10982143 -0.044242397 -389.40267 0 842200 -389.40267 -389.40267 -0.26934743 -0.26754083 -0.29336574 -0.24713573 -389.40267 0 842300 -389.40267 -389.40267 -0.094901048 -0.030133756 -0.11782895 -0.13674044 -389.40267 0 842400 -389.40267 -389.40267 -0.11344005 -0.067710567 -0.14897537 -0.12363421 -389.40267 0 842500 -389.40267 -389.40267 0.00012852059 0.001324776 0.0024076819 -0.0033468961 -389.40267 0 842600 -389.40267 -389.40267 0.0001616306 0.00023282239 4.7403557e-05 0.00020466585 -389.40267 0 842700 -389.40267 -389.40267 2.976379e-07 2.5995384e-08 5.628135e-07 3.0410483e-07 -389.40267 0 842800 -389.40267 -389.40267 1.3401637e-09 8.804837e-10 -1.4816898e-09 4.6216973e-09 -389.40267 0 842802 -389.40267 -389.40267 2.9513654e-09 9.8261544e-09 -1.0171531e-08 9.1994728e-09 -389.40267 0 Loop time of 0.735226 on 1 procs for 1097 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402602336 -389.402672726 -389.402672726 Force two-norm initial, final = 0.142723 2.06731e-11 Force max component initial, final = 0.134343 1.20797e-11 Final line search alpha, max atom move = 1 1.20797e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62906 | 0.62906 | 0.62906 | 0.0 | 85.56 Neigh | 0.0078211 | 0.0078211 | 0.0078211 | 0.0 | 1.06 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 3.13 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.13 Other | | 0.07421 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 842802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842802 -389.41422 -389.41422 126.37631 182.35206 24.229126 172.54775 -389.41422 0 842900 -389.41439 -389.41439 0.87856571 -1.4537174 3.4130112 0.67640332 -389.41439 0 843000 -389.41439 -389.41439 -0.20562235 -0.22752995 -0.30181436 -0.087522742 -389.41439 0 843100 -389.41439 -389.41439 0.023356428 0.088093886 -0.041570965 0.023546363 -389.41439 0 843200 -389.41439 -389.41439 0.00040811716 0.0053125938 -0.002326334 -0.0017619084 -389.41439 0 843300 -389.41439 -389.41439 -3.0077894e-06 -0.00025426117 -0.0002891051 0.00053434291 -389.41439 0 843353 -389.41439 -389.41439 3.6598714e-05 -2.9802852e-05 4.1291809e-05 9.8307185e-05 -389.41439 0 Loop time of 0.381656 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4142218 -389.414394439 -389.414394439 Force two-norm initial, final = 0.30023 1.34459e-07 Force max component initial, final = 0.216554 1.1675e-07 Final line search alpha, max atom move = 1 1.1675e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31721 | 0.31721 | 0.31721 | 0.0 | 83.11 Neigh | 0.013935 | 0.013935 | 0.013935 | 0.0 | 3.65 Comm | 0.012153 | 0.012153 | 0.012153 | 0.0 | 3.18 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.12 Other | | 0.03781 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 843353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843353 -389.42811 -389.42811 159.64312 211.81227 24.736037 242.38105 -389.42811 0 843400 -389.42847 -389.42847 -2.9387704 -6.3442129 3.7213692 -6.1934674 -389.42847 0 843500 -389.4285 -389.4285 -0.013068556 0.07041703 -0.087879711 -0.021742987 -389.4285 0 843600 -389.4285 -389.4285 -0.16206143 -0.10955062 -0.11156638 -0.26506731 -389.4285 0 843700 -389.4285 -389.4285 -0.058590563 -0.020930803 -0.21708333 0.062242443 -389.4285 0 843800 -389.4285 -389.4285 -0.036683392 -0.025254417 -0.038557857 -0.046237902 -389.4285 0 843900 -389.4285 -389.4285 0.00050745888 0.001165563 -0.0014166228 0.0017734364 -389.4285 0 843978 -389.4285 -389.4285 5.561341e-07 -5.8641193e-06 1.6396705e-05 -8.8641834e-06 -389.4285 0 Loop time of 0.439616 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 = -389.428114689 -389.428500461 -389.428500461 Force two-norm initial, final = 0.384558 3.47348e-08 Force max component initial, final = 0.287892 1.94834e-08 Final line search alpha, max atom move = 1 1.94834e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36427 | 0.36427 | 0.36427 | 0.0 | 82.86 Neigh | 0.017603 | 0.017603 | 0.017603 | 0.0 | 4.00 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.17 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.13 Other | | 0.04315 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 843978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843978 -389.44254 -389.44254 158.10211 141.83677 23.865937 308.60362 -389.44254 0 844000 -389.44299 -389.44299 44.510267 29.354602 34.780508 69.395691 -389.44299 0 844100 -389.44322 -389.44322 -0.2233731 -1.0892875 0.023710493 0.39545774 -389.44322 0 844200 -389.44323 -389.44323 0.019894201 -0.014714312 0.027780454 0.046616462 -389.44323 0 844300 -389.44323 -389.44323 0.205313 -0.083293418 0.54199702 0.1572354 -389.44323 0 844400 -389.44323 -389.44323 -0.022648712 -0.053243668 -0.028701253 0.013998786 -389.44323 0 844500 -389.44323 -389.44323 0.008986536 0.008642556 0.0079311555 0.010385896 -389.44323 0 844558 -389.44323 -389.44323 0.0043448841 0.0074738358 0.026709097 -0.02114828 -389.44323 0 Loop time of 0.436099 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44253878 -389.44322807 -389.44322807 Force two-norm initial, final = 0.40612 4.24468e-05 Force max component initial, final = 0.366638 3.17468e-05 Final line search alpha, max atom move = 1 3.17468e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35162 | 0.35162 | 0.35162 | 0.0 | 80.63 Neigh | 0.025596 | 0.025596 | 0.025596 | 0.0 | 5.87 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 3.35 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.12 Other | | 0.04363 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 844558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844558 -389.45578 -389.45578 124.31836 69.905059 24.568084 278.48194 -389.45578 0 844600 -389.45632 -389.45632 -14.655593 -22.164142 -12.340043 -9.462594 -389.45632 0 844700 -389.4564 -389.4564 1.0655811 1.2206331 1.0563174 0.91979287 -389.4564 0 844800 -389.45641 -389.45641 1.1928772 1.9701826 0.22080054 1.3876484 -389.45641 0 844900 -389.45641 -389.45641 0.56925642 1.0913086 -0.019604237 0.63606493 -389.45641 0 845000 -389.45641 -389.45641 0.081405051 0.13955641 0.18673727 -0.082078524 -389.45641 0 845100 -389.45641 -389.45641 0.0029905943 0.0042837666 0.0044166874 0.00027132897 -389.45641 0 845200 -389.45641 -389.45641 0.0017535369 0.0019826557 0.0019644593 0.0013134956 -389.45641 0 845300 -389.45641 -389.45641 1.8758832e-06 7.9507464e-06 2.9564971e-05 -3.1888067e-05 -389.45641 0 845369 -389.45641 -389.45641 -3.9569116e-08 1.1352384e-06 -3.5564453e-07 -8.9830126e-07 -389.45641 0 Loop time of 0.572562 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455782795 -389.456406285 -389.456406285 Force two-norm initial, final = 0.343942 2.07196e-09 Force max component initial, final = 0.33095 1.34957e-09 Final line search alpha, max atom move = 1 1.34957e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47185 | 0.47185 | 0.47185 | 0.0 | 82.41 Neigh | 0.023982 | 0.023982 | 0.023982 | 0.0 | 4.19 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.28 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.13 Other | | 0.05702 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 845369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845369 -389.46239 -389.46239 -16.916925 -28.776632 13.987971 -35.962115 -389.46239 0 845400 -389.46241 -389.46241 -3.735642 -3.4077012 -4.5208386 -3.2783863 -389.46241 0 845500 -389.46242 -389.46242 0.64404399 0.86641096 0.60774727 0.45797375 -389.46242 0 845600 -389.46242 -389.46242 0.31057623 0.49745689 0.29093091 0.14334089 -389.46242 0 845700 -389.46242 -389.46242 0.52720542 0.74585007 0.50661081 0.32915538 -389.46242 0 845800 -389.46242 -389.46242 -0.01279984 -0.012689947 -0.020585381 -0.0051241919 -389.46242 0 845900 -389.46242 -389.46242 0.0035526057 0.0034856917 0.0038581189 0.0033140064 -389.46242 0 846000 -389.46242 -389.46242 2.5549809e-06 0.00017237848 2.7562275e-05 -0.00019227581 -389.46242 0 846100 -389.46242 -389.46242 1.0356905e-06 -1.1540795e-05 6.9321702e-07 1.395465e-05 -389.46242 0 846131 -389.46242 -389.46242 -3.6266102e-06 -3.8941009e-06 -3.6471806e-06 -3.338549e-06 -389.46242 0 Loop time of 0.521871 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 = -389.462391355 -389.462415908 -389.462415908 Force two-norm initial, final = 0.0581951 7.50486e-09 Force max component initial, final = 0.04275 4.62898e-09 Final line search alpha, max atom move = 1 4.62898e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44492 | 0.44492 | 0.44492 | 0.0 | 85.26 Neigh | 0.0047293 | 0.0047293 | 0.0047293 | 0.0 | 0.91 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 3.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.14 Other | | 0.05483 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846131 -389.45588 -389.45588 -100.12756 -78.627441 0.99805778 -222.75329 -389.45588 0 846200 -389.45625 -389.45625 -6.3879774 -16.166983 -26.726974 23.730025 -389.45625 0 846300 -389.45629 -389.45629 0.55015137 0.43432988 0.60181204 0.61431219 -389.45629 0 846400 -389.45629 -389.45629 -0.49761845 -0.53580255 -0.50466969 -0.4523831 -389.45629 0 846500 -389.45629 -389.45629 0.056671465 -0.017733967 0.16536441 0.022383955 -389.45629 0 846600 -389.45629 -389.45629 5.6499557e-05 0.0002939018 4.9044494e-05 -0.00017344763 -389.45629 0 846700 -389.45629 -389.45629 0.00040722029 0.000933596 0.00030146625 -1.3401366e-05 -389.45629 0 846800 -389.45629 -389.45629 1.9211755e-06 -5.4943174e-06 6.3445785e-06 4.9132655e-06 -389.45629 0 846900 -389.45629 -389.45629 -2.9880414e-07 -2.3321347e-07 -8.1955674e-08 -5.8124329e-07 -389.45629 0 847000 -389.45629 -389.45629 -1.7742026e-09 5.115702e-09 -2.4854068e-08 1.4415758e-08 -389.45629 0 847007 -389.45629 -389.45629 8.5769326e-09 9.3675952e-09 6.7878578e-09 9.5753447e-09 -389.45629 0 Loop time of 0.614342 on 1 procs for 876 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 = -389.455880898 -389.456288168 -389.456288168 Force two-norm initial, final = 0.281983 1.98221e-11 Force max component initial, final = 0.264786 1.13837e-11 Final line search alpha, max atom move = 1 1.13837e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50824 | 0.50824 | 0.50824 | 0.0 | 82.73 Neigh | 0.022976 | 0.022976 | 0.022976 | 0.0 | 3.74 Comm | 0.019999 | 0.019999 | 0.019999 | 0.0 | 3.26 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.04 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.13 Other | | 0.06209 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 847007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847007 -389.43233 -389.43233 -151.51747 -132.00014 -13.672637 -308.87962 -389.43233 0 847100 -389.43295 -389.43295 4.2912919 -1.068934 8.5307923 5.4120174 -389.43295 0 847200 -389.43296 -389.43296 0.12443542 -0.0011212419 0.21908191 0.15534559 -389.43296 0 847300 -389.43296 -389.43296 0.22147605 0.55552134 -0.017424495 0.12633129 -389.43296 0 847400 -389.43296 -389.43296 -0.070960492 -0.070367595 -0.049692725 -0.092821156 -389.43296 0 847500 -389.43296 -389.43296 -1.6069877e-05 -0.0033907537 0.0023575799 0.00098496407 -389.43296 0 847600 -389.43296 -389.43296 0.00020033375 0.00024159577 0.00017686001 0.00018254547 -389.43296 0 847700 -389.43296 -389.43296 -4.3689243e-06 -2.2746579e-06 -6.1365681e-06 -4.6955469e-06 -389.43296 0 847800 -389.43296 -389.43296 9.1681726e-09 5.8650326e-08 -5.7401474e-09 -2.5405661e-08 -389.43296 0 847876 -389.43296 -389.43296 -1.1724611e-08 -1.3738325e-08 -1.0684966e-08 -1.0750541e-08 -389.43296 0 Loop time of 0.597418 on 1 procs for 869 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 = -389.432334075 -389.432960122 -389.432960122 Force two-norm initial, final = 0.401166 3.01666e-11 Force max component initial, final = 0.367082 1.63225e-11 Final line search alpha, max atom move = 1 1.63225e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49894 | 0.49894 | 0.49894 | 0.0 | 83.52 Neigh | 0.019487 | 0.019487 | 0.019487 | 0.0 | 3.26 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 3.17 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.13 Other | | 0.0591 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 847876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847876 -389.38467 -389.38467 -53.593185 -112.0204 -16.01065 -32.748507 -389.38467 0 847900 -389.38499 -389.38499 -0.37012843 0.37445872 -0.9963174 -0.48852662 -389.38499 0 848000 -389.385 -389.385 0.039053398 0.096563621 0.00055823227 0.02003834 -389.385 0 848100 -389.385 -389.385 0.17458747 0.1103273 0.28384234 0.12959277 -389.385 0 848200 -389.385 -389.385 0.022303042 0.035522308 0.016363125 0.015023693 -389.385 0 848222 -389.385 -389.385 0.071370462 0.11628786 0.054274221 0.0435493 -389.385 0 Loop time of 0.23424 on 1 procs for 346 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 = -389.384670721 -389.384995334 -389.384995334 Force two-norm initial, final = 0.158012 0.000169074 Force max component initial, final = 0.133093 0.000138172 Final line search alpha, max atom move = 1 0.000138172 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20044 | 0.20044 | 0.20044 | 0.0 | 85.57 Neigh | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.79 Comm | 0.0072618 | 0.0072618 | 0.0072618 | 0.0 | 3.10 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.13 Other | | 0.02432 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 5 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 : 848222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848222 -389.30692 -389.30692 90.965534 -28.247794 -11.417973 312.56237 -389.30692 0 848300 -389.30917 -389.30917 -4.6996986 -7.5548897 -10.248936 3.7047302 -389.30917 0 848400 -389.30919 -389.30919 0.90991031 1.3297324 -0.12170083 1.5216993 -389.30919 0 848500 -389.30919 -389.30919 0.2226783 0.51445937 0.45831875 -0.30474322 -389.30919 0 848600 -389.30919 -389.30919 0.003090501 0.028656838 -0.015506662 -0.0038786722 -389.30919 0 848700 -389.30919 -389.30919 0.027006101 0.01944784 0.020274099 0.041296365 -389.30919 0 848727 -389.30919 -389.30919 -0.013474672 -0.0078791517 -0.019101654 -0.013443211 -389.30919 0 Loop time of 0.357103 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306915443 -389.309191033 -389.309191033 Force two-norm initial, final = 0.411924 3.36764e-05 Force max component initial, final = 0.371337 2.26961e-05 Final line search alpha, max atom move = 1 2.26961e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2918 | 0.2918 | 0.2918 | 0.0 | 81.71 Neigh | 0.018098 | 0.018098 | 0.018098 | 0.0 | 5.07 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 3.32 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.13 Other | | 0.03481 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848727 -389.20689 -389.20689 229.82821 77.939832 27.808778 583.73601 -389.20689 0 848800 -389.21212 -389.21212 -77.857839 -54.551643 -73.860288 -105.16159 -389.21212 0 848900 -389.2122 -389.2122 1.2896928 3.4309119 -0.41635014 0.85451664 -389.2122 0 849000 -389.2122 -389.2122 -0.10419501 -0.0684611 -0.042702339 -0.20142158 -389.2122 0 849100 -389.2122 -389.2122 0.016184701 0.022679239 0.018582056 0.007292807 -389.2122 0 849200 -389.2122 -389.2122 -0.0004453891 -0.0032306661 -0.016532413 0.018426911 -389.2122 0 849289 -389.2122 -389.2122 -1.9586737e-05 -4.7284742e-05 -5.9907004e-05 4.8431533e-05 -389.2122 0 Loop time of 0.408867 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206892524 -389.212199491 -389.212199491 Force two-norm initial, final = 0.745976 2.95738e-07 Force max component initial, final = 0.693613 7.12054e-08 Final line search alpha, max atom move = 1 7.12054e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33245 | 0.33245 | 0.33245 | 0.0 | 81.31 Neigh | 0.021809 | 0.021809 | 0.021809 | 0.0 | 5.33 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 3.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.04036 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 69 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 : 849289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849289 -389.09675 -389.09675 356.12204 201.81362 91.307938 775.24455 -389.09675 0 849300 -389.10338 -389.10338 66.138148 109.59068 30.351003 58.472762 -389.10338 0 849400 -389.10458 -389.10458 3.1486944 5.5766082 5.5172102 -1.6477353 -389.10458 0 849500 -389.1046 -389.1046 1.4874251 2.0520095 1.4472474 0.96301849 -389.1046 0 849600 -389.10461 -389.10461 -0.0073554968 0.38604201 -0.08510594 -0.32300256 -389.10461 0 849700 -389.10461 -389.10461 -0.056976446 -0.086524562 -0.0257327 -0.058672076 -389.10461 0 849800 -389.10461 -389.10461 -0.00068849789 -0.0006178863 -0.0046845577 0.0032369503 -389.10461 0 849900 -389.10461 -389.10461 -6.4898149e-06 7.9760772e-05 -2.1403648e-05 -7.7826569e-05 -389.10461 0 849963 -389.10461 -389.10461 3.9919238e-06 3.9385851e-06 -4.9380852e-06 1.2975272e-05 -389.10461 0 Loop time of 0.470816 on 1 procs for 674 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 = -389.096748088 -389.104605284 -389.104605284 Force two-norm initial, final = 1.00728 1.73965e-08 Force max component initial, final = 0.921524 1.54231e-08 Final line search alpha, max atom move = 1 1.54231e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38004 | 0.38004 | 0.38004 | 0.0 | 80.72 Neigh | 0.029073 | 0.029073 | 0.029073 | 0.0 | 6.17 Comm | 0.015632 | 0.015632 | 0.015632 | 0.0 | 3.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.14 Other | | 0.04532 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 849963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849963 -388.98537 -388.98537 381.34305 248.55165 92.488126 802.98938 -388.98537 0 850000 -388.99331 -388.99331 7.9826942 20.828843 6.0004061 -2.8811662 -388.99331 0 850100 -388.99361 -388.99361 -1.480142 7.8476731 -22.178972 9.8908726 -388.99361 0 850200 -388.99362 -388.99362 -0.49748915 -0.69691552 -0.4654579 -0.33009403 -388.99362 0 850300 -388.99362 -388.99362 -0.052908097 -0.17001258 -0.099652042 0.11094033 -388.99362 0 850400 -388.99362 -388.99362 -0.01080785 0.15979926 -0.095172669 -0.097050145 -388.99362 0 850500 -388.99362 -388.99362 -0.030323389 -0.037219758 -0.023502095 -0.030248315 -388.99362 0 850600 -388.99362 -388.99362 -0.00034581558 -0.00054916715 -0.00023882353 -0.00024945607 -388.99362 0 850700 -388.99362 -388.99362 -6.5085769e-05 -8.217062e-05 -4.9274981e-05 -6.3811707e-05 -388.99362 0 850800 -388.99362 -388.99362 -1.233004e-07 -1.8518899e-07 -1.6377244e-07 -2.0939775e-08 -388.99362 0 850875 -388.99362 -388.99362 -5.7688012e-08 -5.8786899e-08 -4.5961898e-08 -6.8315238e-08 -388.99362 0 Loop time of 0.607221 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985369137 -388.993621355 -388.993621355 Force two-norm initial, final = 1.05781 1.21006e-10 Force max component initial, final = 0.954998 8.12481e-11 Final line search alpha, max atom move = 1 8.12481e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49447 | 0.49447 | 0.49447 | 0.0 | 81.43 Neigh | 0.033304 | 0.033304 | 0.033304 | 0.0 | 5.48 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 3.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.05835 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 102 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 : 850875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850875 -388.87429 -388.87429 452.9585 336.56711 133.07969 889.2287 -388.87429 0 850900 -388.88352 -388.88352 7.9340606 82.525079 -60.106383 1.3834857 -388.88352 0 851000 -388.88427 -388.88427 -2.6082884 -19.225793 5.1458689 6.2550586 -388.88427 0 851100 -388.88435 -388.88435 0.060832414 -0.3358368 0.082883401 0.43545064 -388.88435 0 851200 -388.88435 -388.88435 0.68046657 0.42357419 0.56340461 1.0544209 -388.88435 0 851300 -388.88435 -388.88435 -1.273166 -1.2655882 -1.0535238 -1.5003861 -388.88435 0 851400 -388.88435 -388.88435 0.0018275932 -0.084162268 0.0066503463 0.082994702 -388.88435 0 851500 -388.88435 -388.88435 -0.00043543048 -0.0026781525 0.0059302244 -0.0045583633 -388.88435 0 851600 -388.88435 -388.88435 -0.00040153358 -0.00041233867 -0.00039985715 -0.00039240492 -388.88435 0 851700 -388.88435 -388.88435 1.5875707e-07 1.091501e-07 2.1869645e-07 1.4842465e-07 -388.88435 0 851800 -388.88435 -388.88435 3.8955234e-08 5.6875201e-08 3.1200088e-08 2.8790412e-08 -388.88435 0 851825 -388.88435 -388.88435 -3.4046656e-08 -3.5780224e-08 -4.4025123e-08 -2.233462e-08 -388.88435 0 Loop time of 0.667011 on 1 procs for 950 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 = -388.874291327 -388.884354827 -388.884354827 Force two-norm initial, final = 1.19359 7.57936e-11 Force max component initial, final = 1.05811 5.24182e-11 Final line search alpha, max atom move = 1 5.24182e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55174 | 0.55174 | 0.55174 | 0.0 | 82.72 Neigh | 0.024902 | 0.024902 | 0.024902 | 0.0 | 3.73 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 3.26 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.13 Other | | 0.0675 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851825 -388.77211 -388.77211 425.77225 279.75064 119.45994 878.10618 -388.77211 0 851900 -388.78252 -388.78252 5.1559348 8.1695139 -1.6220274 8.9203179 -388.78252 0 852000 -388.78275 -388.78275 -3.0266572 -2.4480154 -3.5376988 -3.0942574 -388.78275 0 852100 -388.78276 -388.78276 0.24364153 -0.59754954 1.4708485 -0.14237435 -388.78276 0 852200 -388.78276 -388.78276 -0.58602354 -0.42653496 -0.70708316 -0.6244525 -388.78276 0 852300 -388.78276 -388.78276 -0.056971047 -0.075017811 -0.046722421 -0.049172909 -388.78276 0 852391 -388.78276 -388.78276 0.037299964 0.044763127 0.026598052 0.040538714 -388.78276 0 Loop time of 0.420569 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772108409 -388.782763653 -388.782763653 Force two-norm initial, final = 1.15492 9.25939e-05 Force max component initial, final = 1.04557 5.33433e-05 Final line search alpha, max atom move = 1 5.33433e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32444 | 0.32444 | 0.32444 | 0.0 | 77.14 Neigh | 0.041089 | 0.041089 | 0.041089 | 0.0 | 9.77 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 3.50 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.12 Other | | 0.03971 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 852391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852391 -388.77436 -388.77436 1.2516384 -22.075846 -6.7082669 32.539028 -388.77436 0 852400 -388.77439 -388.77439 -1.2847904 -9.039599 12.576789 -7.3915613 -388.77439 0 852500 -388.7744 -388.7744 0.12415461 0.33319337 -0.15762249 0.19689296 -388.7744 0 852600 -388.7744 -388.7744 0.075604906 0.10088124 0.04582119 0.080112287 -388.7744 0 852700 -388.7744 -388.7744 0.075603297 0.072074601 0.052451742 0.10228355 -388.7744 0 852800 -388.7744 -388.7744 -0.0018987209 0.0036174065 -0.019319186 0.010005617 -388.7744 0 852900 -388.7744 -388.7744 -2.4605147e-05 0.00088732151 -0.00093413605 -2.7000905e-05 -388.7744 0 852906 -388.7744 -388.7744 0.00015975541 4.9234732e-05 0.00058998088 -0.00015994939 -388.7744 0 Loop time of 0.354852 on 1 procs for 515 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 = -388.774360884 -388.774397163 -388.774397163 Force two-norm initial, final = 0.0512183 7.43107e-07 Force max component initial, final = 0.0387732 7.03027e-07 Final line search alpha, max atom move = 1 7.03027e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30202 | 0.30202 | 0.30202 | 0.0 | 85.11 Neigh | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.69 Comm | 0.01101 | 0.01101 | 0.01101 | 0.0 | 3.10 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.15 Other | | 0.03873 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852906 -388.67487 -388.67487 481.51982 396.10921 161.12612 887.32414 -388.67487 0 853000 -388.68798 -388.68798 -17.602984 -1.8702761 -40.814951 -10.123724 -388.68798 0 853100 -388.68838 -388.68838 -1.4840258 -2.0191495 -0.89461059 -1.5383173 -388.68838 0 853200 -388.68838 -388.68838 -0.17367934 -0.17104688 -0.19366081 -0.15633033 -388.68838 0 853300 -388.68838 -388.68838 -0.0041769238 -0.18440558 0.13532669 0.03654812 -388.68838 0 853400 -388.68838 -388.68838 -0.035805904 -0.14212776 0.040723672 -0.0060136263 -388.68838 0 853500 -388.68838 -388.68838 -0.12977928 -0.16278816 -0.13563331 -0.09091637 -388.68838 0 853600 -388.68838 -388.68838 -0.058593924 0.016962225 -0.089368956 -0.10337504 -388.68838 0 853700 -388.68838 -388.68838 0.045735737 0.071303419 0.028624504 0.037279289 -388.68838 0 853705 -388.68838 -388.68838 -1.6362318e-05 -6.0134445e-05 -0.00035757667 0.00036862417 -388.68838 0 Loop time of 0.54597 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674874802 -388.68838474 -388.68838474 Force two-norm initial, final = 1.21793 4.61926e-06 Force max component initial, final = 1.05735 8.70159e-07 Final line search alpha, max atom move = 1 8.70159e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44172 | 0.44172 | 0.44172 | 0.0 | 80.91 Neigh | 0.032975 | 0.032975 | 0.032975 | 0.0 | 6.04 Comm | 0.017987 | 0.017987 | 0.017987 | 0.0 | 3.29 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.13 Other | | 0.05241 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 104 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 : 853705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853705 -388.61512 -388.61512 450.989 424.46671 210.31013 718.19016 -388.61512 0 853800 -388.63229 -388.63229 127.23797 139.13857 97.70481 144.87052 -388.63229 0 853900 -388.63352 -388.63352 -5.4462813 -12.989296 1.1943077 -4.5438556 -388.63352 0 854000 -388.63359 -388.63359 -0.42874815 -0.75474404 -0.41957332 -0.1119271 -388.63359 0 854100 -388.6336 -388.6336 0.61142668 0.61550794 0.54792613 0.67084598 -388.6336 0 854200 -388.6336 -388.6336 -0.034305895 -0.02783805 -0.023947138 -0.051132497 -388.6336 0 854300 -388.6336 -388.6336 -0.026056545 -0.015639146 -0.032622827 -0.02990766 -388.6336 0 Loop time of 0.438908 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615120074 -388.633599027 -388.633599027 Force two-norm initial, final = 1.06198 7.94915e-05 Force max component initial, final = 0.856713 3.90024e-05 Final line search alpha, max atom move = 1 3.90024e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33514 | 0.33514 | 0.33514 | 0.0 | 76.36 Neigh | 0.047097 | 0.047097 | 0.047097 | 0.0 | 10.73 Comm | 0.015572 | 0.015572 | 0.015572 | 0.0 | 3.55 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.12 Other | | 0.0405 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854300 -388.60044 -388.60044 328.40045 375.10543 133.19505 476.90087 -388.60044 0 854400 -388.61441 -388.61441 13.813224 1.5406999 25.283415 14.615557 -388.61441 0 854500 -388.61518 -388.61518 -1.9146044 -1.1085675 -1.5474682 -3.0877777 -388.61518 0 854600 -388.6152 -388.6152 -0.2057185 -4.3178202 2.7133222 0.98734249 -388.6152 0 854700 -388.6152 -388.6152 0.2765461 0.32949501 0.18406059 0.31608272 -388.6152 0 854800 -388.6152 -388.6152 0.0016721357 0.0018181718 0.00026447471 0.0029337606 -388.6152 0 854900 -388.6152 -388.6152 0.00044970023 0.0004047902 0.00049755403 0.00044675647 -388.6152 0 854938 -388.6152 -388.6152 0.0016128436 0.0012143274 0.0019873873 0.0016368162 -388.6152 0 Loop time of 0.4789 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 = -388.600444706 -388.615198284 -388.615198284 Force two-norm initial, final = 0.768532 3.41437e-06 Force max component initial, final = 0.5701 2.38019e-06 Final line search alpha, max atom move = 1 2.38019e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37549 | 0.37549 | 0.37549 | 0.0 | 78.41 Neigh | 0.040254 | 0.040254 | 0.040254 | 0.0 | 8.41 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 3.45 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.13 Other | | 0.0459 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14136 Ave neighs/atom = 121.862 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854938 -388.61253 -388.61253 490.06441 525.26257 179.11497 765.81569 -388.61253 0 855000 -388.62974 -388.62974 -188.87187 -362.67734 -35.547698 -168.39057 -388.62974 0 855100 -388.63152 -388.63152 -2.1314862 -8.0121058 -0.91084415 2.5284912 -388.63152 0 855200 -388.63176 -388.63176 0.055163292 0.3415136 0.11117159 -0.28719531 -388.63176 0 855300 -388.63176 -388.63176 -1.2538526 -2.5150887 0.057045153 -1.3035142 -388.63176 0 855400 -388.63176 -388.63176 0.2930599 -0.23490414 -0.020022494 1.1341063 -388.63176 0 855500 -388.63176 -388.63176 0.009136406 0.013782696 0.010961543 0.0026649795 -388.63176 0 855541 -388.63176 -388.63176 -0.014939333 -0.018277879 -0.016481091 -0.010059029 -388.63176 0 Loop time of 0.435018 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612534914 -388.631763643 -388.631763643 Force two-norm initial, final = 1.14902 5.53683e-05 Force max component initial, final = 0.917039 2.19215e-05 Final line search alpha, max atom move = 1 2.19215e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33272 | 0.33272 | 0.33272 | 0.0 | 76.49 Neigh | 0.046143 | 0.046143 | 0.046143 | 0.0 | 10.61 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.54 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.04014 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 137 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 : 855541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855541 -388.6547 -388.6547 215.91673 248.6265 74.081053 325.04263 -388.6547 0 855600 -388.65661 -388.65661 -6.849702 -6.8315979 -10.683916 -3.0335927 -388.65661 0 855700 -388.65671 -388.65671 0.48351386 0.3615823 1.6910369 -0.60207761 -388.65671 0 855800 -388.65671 -388.65671 -1.737428 -0.99108495 -3.0138742 -1.2073248 -388.65671 0 855900 -388.65672 -388.65672 0.59529023 0.79761042 0.45103985 0.53722042 -388.65672 0 856000 -388.65672 -388.65672 0.0020993123 -0.010264014 -0.00063202575 0.017193977 -388.65672 0 856100 -388.65672 -388.65672 0.00087131274 -0.0069270776 0.0012230375 0.0083179783 -388.65672 0 856200 -388.65672 -388.65672 0.00010832402 -0.00051084927 0.0011195588 -0.00028373745 -388.65672 0 856300 -388.65672 -388.65672 6.0702188e-06 -2.4887705e-05 2.1021342e-05 2.2077019e-05 -388.65672 0 856400 -388.65672 -388.65672 8.7150971e-10 6.7148019e-10 4.0926005e-10 1.5337889e-09 -388.65672 0 856500 -388.65672 -388.65672 1.0517513e-08 6.0504277e-09 1.4619228e-08 1.0882883e-08 -388.65672 0 856521 -388.65672 -388.65672 7.1710245e-09 4.9885258e-09 8.3791157e-09 8.145432e-09 -388.65672 0 Loop time of 0.684345 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654703983 -388.656715583 -388.656715583 Force two-norm initial, final = 0.50692 1.61179e-11 Force max component initial, final = 0.390037 1.00606e-11 Final line search alpha, max atom move = 1 1.00606e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55862 | 0.55862 | 0.55862 | 0.0 | 81.63 Neigh | 0.034125 | 0.034125 | 0.034125 | 0.0 | 4.99 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 3.30 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.13 Other | | 0.06798 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856521 -388.67281 -388.67281 145.91306 171.08574 51.216496 215.43695 -388.67281 0 856600 -388.67357 -388.67357 -15.695537 -18.586829 -24.612755 -3.8870278 -388.67357 0 856700 -388.6736 -388.6736 0.42452643 1.3281901 0.053901507 -0.10851229 -388.6736 0 856800 -388.6736 -388.6736 0.0591236 0.68285494 -0.13406322 -0.37142092 -388.6736 0 856900 -388.6736 -388.6736 -0.021362282 -0.0098846008 -0.0061882755 -0.048013971 -388.6736 0 857000 -388.6736 -388.6736 0.0019093 0.0024557771 0.0024662592 0.00080586367 -388.6736 0 857100 -388.6736 -388.6736 0.00059015933 0.004024666 -0.001828952 -0.00042523595 -388.6736 0 857200 -388.6736 -388.6736 0.00047033368 0.00054452909 0.00036222567 0.00050424629 -388.6736 0 857300 -388.6736 -388.6736 -2.2876588e-07 -1.3164251e-06 -3.7645219e-07 1.0065797e-06 -388.6736 0 857400 -388.6736 -388.6736 2.2932683e-08 -3.1302758e-08 1.0290332e-07 -2.8025162e-09 -388.6736 0 857421 -388.6736 -388.6736 -5.0048595e-09 -2.1143931e-08 1.7972738e-08 -1.1843386e-08 -388.6736 0 Loop time of 0.604723 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 = -388.672813518 -388.673596533 -388.673596533 Force two-norm initial, final = 0.340906 3.72575e-11 Force max component initial, final = 0.258653 2.53904e-11 Final line search alpha, max atom move = 1 2.53904e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50021 | 0.50021 | 0.50021 | 0.0 | 82.72 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.69 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.30 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.06132 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 857421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857421 -388.67871 -388.67871 46.879546 55.151262 16.643264 68.844112 -388.67871 0 857500 -388.67878 -388.67878 -0.25224832 0.76505159 -1.0006887 -0.52110784 -388.67878 0 857600 -388.67878 -388.67878 0.05384864 -0.0086739532 0.13282834 0.037391531 -388.67878 0 857700 -388.67878 -388.67878 -0.00037344165 0.001869138 -0.0020551449 -0.0009343181 -388.67878 0 857800 -388.67878 -388.67878 2.1128677e-05 -0.000225839 -0.00015944268 0.00044866771 -388.67878 0 857859 -388.67878 -388.67878 8.0908508e-07 -3.4125893e-05 3.2123645e-05 4.4295033e-06 -388.67878 0 Loop time of 0.30845 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678705315 -388.67878216 -388.67878216 Force two-norm initial, final = 0.109357 5.66241e-08 Force max component initial, final = 0.0826813 4.09874e-08 Final line search alpha, max atom move = 1 4.09874e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25685 | 0.25685 | 0.25685 | 0.0 | 83.27 Neigh | 0.0094063 | 0.0094063 | 0.0094063 | 0.0 | 3.05 Comm | 0.0099645 | 0.0099645 | 0.0099645 | 0.0 | 3.23 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.15 Other | | 0.03169 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 857859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857859 -388.67103 -388.67103 -66.875937 -79.265056 -23.729138 -97.633617 -388.67103 0 857900 -388.67117 -388.67117 -4.0150154 -3.8411016 -4.7636511 -3.4402936 -388.67117 0 858000 -388.67119 -388.67119 0.17121573 0.17473608 -0.061916512 0.40082763 -388.67119 0 858100 -388.67119 -388.67119 0.21513295 0.075005061 0.16486015 0.40553363 -388.67119 0 858200 -388.67119 -388.67119 0.2240592 0.50944645 0.30064338 -0.13791225 -388.67119 0 858300 -388.67119 -388.67119 -0.0029374521 -0.0064012578 -0.0018590094 -0.00055208917 -388.67119 0 858400 -388.67119 -388.67119 -0.00028780528 -0.00018290504 -0.00033106086 -0.00034944994 -388.67119 0 858500 -388.67119 -388.67119 -3.590757e-07 -9.4484421e-07 2.1793168e-06 -2.3116997e-06 -388.67119 0 858600 -388.67119 -388.67119 1.4862754e-07 7.7658708e-07 -1.1814416e-06 8.5073711e-07 -388.67119 0 858700 -388.67119 -388.67119 -5.6246907e-08 -9.9395052e-08 -1.8725437e-08 -5.0620231e-08 -388.67119 0 858794 -388.67119 -388.67119 1.1497193e-08 8.1869043e-09 1.3968099e-08 1.2336575e-08 -388.67119 0 Loop time of 0.665333 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671030632 -388.671188054 -388.671188054 Force two-norm initial, final = 0.155885 2.45679e-11 Force max component initial, final = 0.117269 1.67745e-11 Final line search alpha, max atom move = 1 1.67745e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55886 | 0.55886 | 0.55886 | 0.0 | 84.00 Neigh | 0.014112 | 0.014112 | 0.014112 | 0.0 | 2.12 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 3.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.14 Other | | 0.06958 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 858794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858794 -388.65152 -388.65152 -152.13109 -181.40865 -53.71385 -221.27078 -388.65152 0 858800 -388.65198 -388.65198 63.622388 127.85132 17.592019 45.423829 -388.65198 0 858900 -388.65242 -388.65242 7.9820586 11.067212 13.876868 -0.99790495 -388.65242 0 859000 -388.65242 -388.65242 -0.15754276 -0.38194744 0.10791315 -0.19859398 -388.65242 0 859100 -388.65242 -388.65242 -0.98676653 -1.0499848 -0.067347651 -1.8429672 -388.65242 0 859200 -388.65242 -388.65242 0.016029017 0.03031508 0.025811368 -0.0080393972 -388.65242 0 859300 -388.65242 -388.65242 0.0028491909 0.0021569887 0.0052115056 0.0011790783 -388.65242 0 859314 -388.65242 -388.65242 0.00015252546 0.0026531182 -0.0042089967 0.0020134548 -388.65242 0 Loop time of 0.386925 on 1 procs for 520 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 = -388.651522815 -388.652422815 -388.652422815 Force two-norm initial, final = 0.354537 9.09942e-06 Force max component initial, final = 0.265732 5.05262e-06 Final line search alpha, max atom move = 1 5.05262e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30975 | 0.30975 | 0.30975 | 0.0 | 80.05 Neigh | 0.024893 | 0.024893 | 0.024893 | 0.0 | 6.43 Comm | 0.013005 | 0.013005 | 0.013005 | 0.0 | 3.36 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.12 Other | | 0.03869 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 859314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859314 -388.62451 -388.62451 -205.96828 -241.65105 -72.887206 -303.36657 -388.62451 0 859400 -388.62667 -388.62667 -13.530821 -23.058177 -1.7952387 -15.739047 -388.62667 0 859500 -388.62675 -388.62675 -0.11571598 -2.5761822 0.74639153 1.4826427 -388.62675 0 859600 -388.62675 -388.62675 -0.42546838 -0.55855473 -0.24034337 -0.47750703 -388.62675 0 859700 -388.62675 -388.62675 0.028367807 0.054706658 -0.044217486 0.074614248 -388.62675 0 859800 -388.62675 -388.62675 0.0076983302 0.0079964826 0.0066637146 0.0084347935 -388.62675 0 859838 -388.62675 -388.62675 -0.00033406159 -0.00012104534 -0.00084722301 -3.391643e-05 -388.62675 0 Loop time of 0.387086 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624507999 -388.626752489 -388.626752489 Force two-norm initial, final = 0.480744 1.12165e-06 Force max component initial, final = 0.364189 1.01631e-06 Final line search alpha, max atom move = 1 1.01631e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29839 | 0.29839 | 0.29839 | 0.0 | 77.09 Neigh | 0.038461 | 0.038461 | 0.038461 | 0.0 | 9.94 Comm | 0.013612 | 0.013612 | 0.013612 | 0.0 | 3.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.03603 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 117 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 : 859838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859838 -388.60181 -388.60181 -357.8723 -516.33601 -80.35389 -476.927 -388.60181 0 859900 -388.60803 -388.60803 -1.5677797 0.25511424 -6.8437736 1.8853203 -388.60803 0 860000 -388.61007 -388.61007 -13.700656 -26.73138 -9.4354847 -4.935102 -388.61007 0 860100 -388.61117 -388.61117 -0.48508633 0.17751766 -0.89369683 -0.73907982 -388.61117 0 860200 -388.61119 -388.61119 0.63919299 0.44263313 0.8996343 0.57531154 -388.61119 0 860300 -388.61119 -388.61119 0.21625218 0.11855034 0.20655479 0.32365139 -388.61119 0 860400 -388.61119 -388.61119 0.21652968 0.95262069 -0.51469425 0.21166259 -388.61119 0 860500 -388.61119 -388.61119 0.28426789 0.48714316 0.13997539 0.22568511 -388.61119 0 860600 -388.61119 -388.61119 0.038279685 0.42495348 0.095888352 -0.40600278 -388.61119 0 860700 -388.61119 -388.61119 -0.0389199 -0.088397995 0.0052651424 -0.033626847 -388.61119 0 860800 -388.61119 -388.61119 0.019325 0.021405524 0.017983073 0.018586403 -388.61119 0 860900 -388.61119 -388.61119 -1.3415966e-06 5.9322386e-06 2.1962964e-07 -1.0176658e-05 -388.61119 0 861000 -388.61119 -388.61119 -2.1886339e-08 5.5485199e-07 -1.5210237e-07 -4.6840864e-07 -388.61119 0 861100 -388.61119 -388.61119 4.1090212e-08 3.8656936e-08 8.0376818e-08 4.236881e-09 -388.61119 0 861139 -388.61119 -388.61119 -1.920022e-09 -1.4297071e-09 -1.522141e-09 -2.8082179e-09 -388.61119 0 Loop time of 0.97608 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601812438 -388.611189796 -388.611189796 Force two-norm initial, final = 0.859093 8.69556e-12 Force max component initial, final = 0.619451 3.36936e-12 Final line search alpha, max atom move = 1 3.36936e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76577 | 0.76577 | 0.76577 | 0.0 | 78.45 Neigh | 0.08125 | 0.08125 | 0.08125 | 0.0 | 8.32 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 3.41 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.03 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.12 Other | | 0.09435 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14192 ave 14192 max 14192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14192 Ave neighs/atom = 122.345 Neighbor list builds = 230 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861139 -388.62613 -388.62613 -420.60085 -388.37448 -162.51316 -710.91489 -388.62613 0 861200 -388.6422 -388.6422 -110.64171 -24.475787 -192.02924 -115.42012 -388.6422 0 861300 -388.64432 -388.64432 -16.251482 -26.331268 6.1897337 -28.61291 -388.64432 0 861400 -388.6444 -388.6444 2.2362145 2.3247116 -1.6266226 6.0105545 -388.6444 0 861500 -388.6444 -388.6444 0.33017336 0.54647566 -0.3047071 0.74875152 -388.6444 0 861600 -388.6444 -388.6444 0.28076605 -0.38738037 0.85853361 0.37114493 -388.6444 0 861700 -388.6444 -388.6444 0.15040012 0.015633135 0.27421554 0.16135169 -388.6444 0 861800 -388.6444 -388.6444 0.13974812 -0.10587635 0.36337628 0.16174444 -388.6444 0 861900 -388.6444 -388.6444 0.0073927549 0.0059716981 -0.0074901861 0.023696753 -388.6444 0 862000 -388.6444 -388.6444 0.0067256215 -0.014227076 0.0070820506 0.027321889 -388.6444 0 862100 -388.6444 -388.6444 0.0012623308 0.00020468458 0.0020851517 0.0014971563 -388.6444 0 862200 -388.6444 -388.6444 -3.3309334e-05 0.0013474645 -0.00065887773 -0.00078851472 -388.6444 0 862300 -388.6444 -388.6444 -1.2094236e-07 -2.116897e-07 -1.2959939e-06 1.1448565e-06 -388.6444 0 862400 -388.6444 -388.6444 -4.2759567e-10 -8.5578343e-09 1.4748651e-08 -7.4736035e-09 -388.6444 0 862500 -388.6444 -388.6444 1.4100681e-08 -8.3634812e-09 3.3163126e-08 1.7502399e-08 -388.6444 0 862593 -388.6444 -388.6444 -1.7358098e-09 -1.2758737e-09 -1.5682559e-09 -2.3632998e-09 -388.6444 0 Loop time of 1.02382 on 1 procs for 1454 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626127261 -388.644404172 -388.644404172 Force two-norm initial, final = 1.0089 4.14518e-12 Force max component initial, final = 0.850517 2.82785e-12 Final line search alpha, max atom move = 1 2.82785e-12 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83786 | 0.83786 | 0.83786 | 0.0 | 81.84 Neigh | 0.050172 | 0.050172 | 0.050172 | 0.0 | 4.90 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 3.28 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.03 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.13 Other | | 0.1006 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14253 Ave neighs/atom = 122.871 Neighbor list builds = 142 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 : 862593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862593 -388.69196 -388.69196 -488.43279 -412.19293 -236.54314 -816.56231 -388.69196 0 862600 -388.6999 -388.6999 -31.363472 -8.8988427 56.387989 -141.57956 -388.6999 0 862700 -388.70665 -388.70665 -2.2056313 7.3754717 -9.2879719 -4.7043935 -388.70665 0 862800 -388.70709 -388.70709 -0.16224265 0.095170686 -1.4338573 0.85195866 -388.70709 0 862900 -388.70711 -388.70711 1.0240739 0.076188101 0.61470664 2.3813269 -388.70711 0 863000 -388.70711 -388.70711 -0.0014045584 -0.082685888 0.027316912 0.051155301 -388.70711 0 863100 -388.70711 -388.70711 -0.008351091 -0.024510649 -0.046773838 0.046231214 -388.70711 0 863180 -388.70711 -388.70711 5.9232114e-05 0.00070405369 0.00029364596 -0.00082000331 -388.70711 0 Loop time of 0.438824 on 1 procs for 587 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 = -388.691962368 -388.707108503 -388.707108503 Force two-norm initial, final = 1.15607 1.40164e-06 Force max component initial, final = 0.97531 9.79467e-07 Final line search alpha, max atom move = 1 9.79467e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32971 | 0.32971 | 0.32971 | 0.0 | 75.13 Neigh | 0.053254 | 0.053254 | 0.053254 | 0.0 | 12.14 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 3.55 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.03966 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863180 -388.78388 -388.78388 -384.45039 -341.37792 -177.76583 -634.20742 -388.78388 0 863200 -388.79278 -388.79278 9.9638904 25.155754 -34.594942 39.330859 -388.79278 0 863300 -388.79553 -388.79553 -10.425416 -16.196749 -1.983579 -13.095919 -388.79553 0 863400 -388.79561 -388.79561 -1.6491473 0.13585564 -1.5693802 -3.5139171 -388.79561 0 863500 -388.79561 -388.79561 -0.0064260183 0.070902843 -0.57949077 0.48930988 -388.79561 0 863600 -388.79561 -388.79561 5.0912952e-05 0.0003034652 -0.0049577956 0.0048070693 -388.79561 0 863700 -388.79561 -388.79561 -0.0010264974 -0.0048364553 -0.0035271529 0.0052841162 -388.79561 0 863800 -388.79561 -388.79561 -0.0024770316 -0.0022406224 -0.0027408367 -0.0024496357 -388.79561 0 863900 -388.79561 -388.79561 -1.8203583e-06 -2.4806591e-06 -3.5902778e-06 6.0986196e-07 -388.79561 0 864000 -388.79561 -388.79561 3.546003e-10 7.7306608e-09 1.0184083e-08 -1.6850943e-08 -388.79561 0 864100 -388.79561 -388.79561 1.8676038e-09 5.3826379e-09 -5.3086693e-10 7.5104057e-10 -388.79561 0 864113 -388.79561 -388.79561 4.1255855e-09 4.0204878e-09 2.5213442e-09 5.8349246e-09 -388.79561 0 Loop time of 0.676303 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783882884 -388.79560757 -388.79560757 Force two-norm initial, final = 0.920986 1.01076e-11 Force max component initial, final = 0.756525 6.96049e-12 Final line search alpha, max atom move = 1 6.96049e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54498 | 0.54498 | 0.54498 | 0.0 | 80.58 Neigh | 0.041998 | 0.041998 | 0.041998 | 0.0 | 6.21 Comm | 0.022591 | 0.022591 | 0.022591 | 0.0 | 3.34 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.13 Other | | 0.06567 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864113 -388.88975 -388.88975 -287.3154 -193.0044 -121.14588 -547.7959 -388.88975 0 864200 -388.90044 -388.90044 -12.316434 -17.571852 -6.9474249 -12.430024 -388.90044 0 864300 -388.90087 -388.90087 25.909592 8.4307863 27.937587 41.360402 -388.90087 0 864400 -388.90088 -388.90088 0.10120362 0.14274615 -0.00063487712 0.16149958 -388.90088 0 864500 -388.90088 -388.90088 -0.038721939 0.075897427 -0.14312755 -0.048935693 -388.90088 0 864600 -388.90088 -388.90088 0.0035725723 0.0038076195 0.0036383084 0.0032717889 -388.90088 0 864700 -388.90088 -388.90088 -1.7352312e-06 3.5014647e-05 -1.8590977e-05 -2.1629364e-05 -388.90088 0 864800 -388.90088 -388.90088 1.5857644e-06 5.1693257e-06 6.7338332e-06 -7.1458659e-06 -388.90088 0 864900 -388.90088 -388.90088 1.7520766e-08 2.2730688e-08 3.7099471e-08 -7.267862e-09 -388.90088 0 864970 -388.90088 -388.90088 -1.5209146e-10 1.7276856e-09 -6.7282336e-11 -2.1166776e-09 -388.90088 0 Loop time of 0.652484 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889754585 -388.90088298 -388.90088298 Force two-norm initial, final = 0.752472 4.33127e-12 Force max component initial, final = 0.652807 2.52313e-12 Final line search alpha, max atom move = 1 2.52313e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50916 | 0.50916 | 0.50916 | 0.0 | 78.03 Neigh | 0.058319 | 0.058319 | 0.058319 | 0.0 | 8.94 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 3.43 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.0617 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864970 -389.01175 -389.01175 -404.92766 -248.59753 -113.39709 -852.78835 -389.01175 0 865000 -389.02321 -389.02321 17.854561 5.1008227 15.134678 33.328183 -389.02321 0 865100 -389.02496 -389.02496 -49.460438 -33.70911 -36.973127 -77.699077 -389.02496 0 865200 -389.02505 -389.02505 0.0089658009 0.16685341 -0.16769477 0.027738762 -389.02505 0 865300 -389.02505 -389.02505 0.020596339 -0.00016986054 -0.019873609 0.081832485 -389.02505 0 865400 -389.02505 -389.02505 0.010296583 -0.0072421762 0.017757072 0.020374853 -389.02505 0 865478 -389.02505 -389.02505 0.0017620232 0.013479727 -0.0030266559 -0.0051670013 -389.02505 0 Loop time of 0.391733 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011747117 -389.025052355 -389.025052355 Force two-norm initial, final = 1.10788 1.76866e-05 Force max component initial, final = 1.01528 1.60304e-05 Final line search alpha, max atom move = 1 1.60304e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3004 | 0.3004 | 0.3004 | 0.0 | 76.69 Neigh | 0.041064 | 0.041064 | 0.041064 | 0.0 | 10.48 Comm | 0.013715 | 0.013715 | 0.013715 | 0.0 | 3.50 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.12 Other | | 0.03598 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 121 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 : 865478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865478 -389.1503 -389.1503 -400.05262 -255.15872 -141.38941 -803.60973 -389.1503 0 865500 -389.15969 -389.15969 20.751672 56.654655 28.965526 -23.365166 -389.15969 0 865600 -389.16113 -389.16113 13.398161 4.44931 23.517542 12.227629 -389.16113 0 865700 -389.16116 -389.16116 -0.6550467 -1.4140761 -1.5517686 1.0007047 -389.16116 0 865800 -389.16116 -389.16116 -0.94681507 0.17340758 -1.5053809 -1.5084719 -389.16116 0 865900 -389.16116 -389.16116 -0.048522894 -0.11054001 -0.040911171 0.0058825029 -389.16116 0 865927 -389.16116 -389.16116 0.0088420881 0.022228787 0.00017491585 0.0041225618 -389.16116 0 Loop time of 0.340884 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 = -389.150302033 -389.161158094 -389.161158094 Force two-norm initial, final = 1.06495 3.38073e-05 Force max component initial, final = 0.955827 2.64164e-05 Final line search alpha, max atom move = 1 2.64164e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26492 | 0.26492 | 0.26492 | 0.0 | 77.72 Neigh | 0.032465 | 0.032465 | 0.032465 | 0.0 | 9.52 Comm | 0.01163 | 0.01163 | 0.01163 | 0.0 | 3.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.11 Other | | 0.03139 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865927 -389.29005 -389.29005 -273.46322 -91.107308 -69.273473 -660.00888 -389.29005 0 866000 -389.29759 -389.29759 -47.298262 -41.815933 -57.438494 -42.640359 -389.29759 0 866100 -389.29774 -389.29774 -0.68844259 -2.9609537 3.5780011 -2.6823751 -389.29774 0 866200 -389.29775 -389.29775 -0.20758224 -0.40383192 0.17902159 -0.3979364 -389.29775 0 866300 -389.29775 -389.29775 -0.12563954 -0.050354466 -0.119106 -0.20745816 -389.29775 0 866400 -389.29775 -389.29775 0.011663711 0.03410067 0.0070271113 -0.0061366479 -389.29775 0 866500 -389.29775 -389.29775 0.0031272466 -0.00049614468 0.0057860964 0.004091788 -389.29775 0 866519 -389.29775 -389.29775 -0.0093134226 -0.010413897 -0.0077726666 -0.0097537038 -389.29775 0 Loop time of 0.437098 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290047773 -389.297747129 -389.297747129 Force two-norm initial, final = 0.846487 2.11027e-05 Force max component initial, final = 0.784435 1.23682e-05 Final line search alpha, max atom move = 1 1.23682e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33524 | 0.33524 | 0.33524 | 0.0 | 76.70 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 10.65 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 3.45 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.03949 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866519 -389.41707 -389.41707 -160.99307 46.054151 -9.3623621 -519.671 -389.41707 0 866600 -389.42228 -389.42228 35.430739 105.46148 -40.352714 41.183448 -389.42228 0 866700 -389.42234 -389.42234 0.34148386 1.1073338 -0.51551863 0.43263638 -389.42234 0 866800 -389.42234 -389.42234 -0.45199638 -0.68860546 -0.17630665 -0.49107703 -389.42234 0 866900 -389.42234 -389.42234 -0.017417878 -0.02651502 0.0017260574 -0.027464672 -389.42234 0 867000 -389.42234 -389.42234 -0.00052952316 0.0080964664 0.00054045302 -0.010225489 -389.42234 0 867055 -389.42234 -389.42234 -0.017956292 -0.0180966 -0.018349169 -0.017423106 -389.42234 0 Loop time of 0.391945 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417065804 -389.422337061 -389.422337061 Force two-norm initial, final = 0.665659 3.87384e-05 Force max component initial, final = 0.617336 2.17911e-05 Final line search alpha, max atom move = 1 2.17911e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30932 | 0.30932 | 0.30932 | 0.0 | 78.92 Neigh | 0.032463 | 0.032463 | 0.032463 | 0.0 | 8.28 Comm | 0.013189 | 0.013189 | 0.013189 | 0.0 | 3.36 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.12 Other | | 0.03642 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 867055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867055 -389.52137 -389.52137 -97.116097 100.83848 21.945273 -414.13204 -389.52137 0 867100 -389.52427 -389.52427 2.3225046 -0.33418376 4.7611223 2.5405753 -389.52427 0 867200 -389.52434 -389.52434 -1.2225537 -1.6781956 -1.1819341 -0.80753139 -389.52434 0 867300 -389.52434 -389.52434 -0.54499959 -0.97056405 -0.45144104 -0.2129937 -389.52434 0 867400 -389.52434 -389.52434 -0.39875463 -0.10201881 -0.4728367 -0.62140839 -389.52434 0 867500 -389.52434 -389.52434 0.080884021 -0.24238474 0.21981977 0.26521703 -389.52434 0 867574 -389.52434 -389.52434 -0.00034264664 0.0017840006 -0.01048686 0.0076749197 -389.52434 0 Loop time of 0.380135 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521374517 -389.524343967 -389.524343967 Force two-norm initial, final = 0.540375 1.56561e-05 Force max component initial, final = 0.49181 1.24521e-05 Final line search alpha, max atom move = 1 1.24521e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31476 | 0.31476 | 0.31476 | 0.0 | 82.80 Neigh | 0.014493 | 0.014493 | 0.014493 | 0.0 | 3.81 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 3.23 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.14 Other | | 0.03796 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867574 -389.59428 -389.59428 -110.32832 41.84118 31.755867 -404.58201 -389.59428 0 867600 -389.59599 -389.59599 -13.198727 -2.8164679 -15.463338 -21.316376 -389.59599 0 867700 -389.59618 -389.59618 -3.0804536 -4.153299 -2.820831 -2.2672307 -389.59618 0 867800 -389.59618 -389.59618 -0.16054079 -0.18875424 -0.0077779094 -0.28509023 -389.59618 0 867900 -389.59618 -389.59618 -0.4066945 -0.48637303 -0.16776721 -0.56594325 -389.59618 0 868000 -389.59618 -389.59618 0.0055430501 0.019089781 0.0066131956 -0.0090738263 -389.59618 0 868100 -389.59618 -389.59618 0.00029051705 -0.0023552348 0.0019834897 0.0012432962 -389.59618 0 868200 -389.59618 -389.59618 2.917598e-05 3.4451444e-05 6.8129102e-05 -1.5052605e-05 -389.59618 0 868259 -389.59618 -389.59618 -5.5028746e-06 4.8078154e-05 -3.13931e-05 -3.3193678e-05 -389.59618 0 Loop time of 0.504911 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594284242 -389.596182996 -389.596182996 Force two-norm initial, final = 0.501476 7.98807e-08 Force max component initial, final = 0.480397 5.70659e-08 Final line search alpha, max atom move = 1 5.70659e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40821 | 0.40821 | 0.40821 | 0.0 | 80.85 Neigh | 0.030823 | 0.030823 | 0.030823 | 0.0 | 6.10 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 3.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.04869 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 868259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868259 -389.63609 -389.63609 -65.386395 -26.454661 42.667419 -212.37194 -389.63609 0 868300 -389.63653 -389.63653 -15.572438 8.3353323 -35.258956 -19.793692 -389.63653 0 868400 -389.63655 -389.63655 -0.85135351 -0.0062526366 -2.4618455 -0.085962357 -389.63655 0 868500 -389.63655 -389.63655 0.1299826 0.057150212 0.056074986 0.27672261 -389.63655 0 868600 -389.63655 -389.63655 0.41781415 0.10187584 0.45866497 0.69290165 -389.63655 0 868700 -389.63655 -389.63655 0.021518478 0.012018185 0.015964434 0.036572815 -389.63655 0 868800 -389.63655 -389.63655 -0.0046995072 -0.0033900583 -0.0041364321 -0.006572031 -389.63655 0 868900 -389.63655 -389.63655 0.00077077841 0.0019478231 0.0015590678 -0.0011945557 -389.63655 0 869000 -389.63655 -389.63655 -1.4371868e-06 -6.4024144e-05 6.1038064e-05 -1.3254806e-06 -389.63655 0 869086 -389.63655 -389.63655 -3.6339675e-06 -3.6466279e-06 -4.0114278e-06 -3.2438467e-06 -389.63655 0 Loop time of 0.564258 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 = -389.636089779 -389.636553574 -389.636553574 Force two-norm initial, final = 0.265732 7.53872e-09 Force max component initial, final = 0.25213 4.76144e-09 Final line search alpha, max atom move = 1 4.76144e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47523 | 0.47523 | 0.47523 | 0.0 | 84.22 Neigh | 0.014018 | 0.014018 | 0.014018 | 0.0 | 2.48 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.13 Other | | 0.05646 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 869086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869086 -389.65045 -389.65045 -16.157223 -49.85217 56.820882 -55.440381 -389.65045 0 869100 -389.65048 -389.65048 13.794582 0.88240469 12.577819 27.923524 -389.65048 0 869200 -389.65048 -389.65048 0.94309792 1.905139 0.86241132 0.061743422 -389.65048 0 869300 -389.65048 -389.65048 0.35825789 0.26966558 0.81084355 -0.0057354581 -389.65048 0 869400 -389.65048 -389.65048 0.40583486 0.63404354 0.67802721 -0.094566167 -389.65048 0 869500 -389.65048 -389.65048 0.0031030553 0.0037389308 0.0038141995 0.0017560355 -389.65048 0 869600 -389.65048 -389.65048 0.0023205676 0.0022422852 0.002738618 0.0019807995 -389.65048 0 869700 -389.65048 -389.65048 3.9303035e-06 4.0413581e-06 3.9988954e-06 3.750657e-06 -389.65048 0 869800 -389.65048 -389.65048 -8.8564287e-07 -1.253805e-06 -5.0507588e-07 -8.9804778e-07 -389.65048 0 869900 -389.65048 -389.65048 6.013262e-08 9.6569431e-08 -9.5250851e-09 9.3353514e-08 -389.65048 0 869945 -389.65048 -389.65048 5.6109657e-09 8.0305302e-09 5.635189e-09 3.167178e-09 -389.65048 0 Loop time of 0.590711 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.65045129 -389.650481247 -389.650481247 Force two-norm initial, final = 0.111995 1.26944e-11 Force max component initial, final = 0.0674519 9.53336e-12 Final line search alpha, max atom move = 1 9.53336e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5062 | 0.5062 | 0.5062 | 0.0 | 85.69 Neigh | 0.0045571 | 0.0045571 | 0.0045571 | 0.0 | 0.77 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 3.07 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.06084 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869945 -389.64298 -389.64298 11.725547 -66.471699 69.974534 31.673807 -389.64298 0 870000 -389.64299 -389.64299 -0.86004442 -2.3589203 -0.36580648 0.14459354 -389.64299 0 870100 -389.64299 -389.64299 -0.39120029 -0.99358123 0.04524148 -0.22526113 -389.64299 0 870200 -389.64299 -389.64299 -0.16778313 0.087690752 -0.44688012 -0.14416002 -389.64299 0 870300 -389.64299 -389.64299 0.00070882626 -0.0079405912 -0.020895881 0.030962951 -389.64299 0 870400 -389.64299 -389.64299 -0.00032952039 0.003736598 -0.011276757 0.0065515979 -389.64299 0 870500 -389.64299 -389.64299 -2.1591044e-06 -1.2019731e-05 -4.4232391e-06 9.9656571e-06 -389.64299 0 870600 -389.64299 -389.64299 -2.4829317e-08 -1.8252348e-07 1.0468782e-07 3.3477083e-09 -389.64299 0 870661 -389.64299 -389.64299 8.2732179e-09 5.0427429e-09 1.5807257e-08 3.9696541e-09 -389.64299 0 Loop time of 0.496687 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642975004 -389.642992473 -389.642992473 Force two-norm initial, final = 0.120876 2.80258e-11 Force max component initial, final = 0.0830648 1.87629e-11 Final line search alpha, max atom move = 1 1.87629e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42778 | 0.42778 | 0.42778 | 0.0 | 86.13 Neigh | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.30 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.07 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.13 Other | | 0.05141 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 870661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870661 -389.62069 -389.62069 20.672891 -97.342734 67.211302 92.150104 -389.62069 0 870700 -389.62076 -389.62076 -1.4134475 1.1736233 1.3457081 -6.7596738 -389.62076 0 870800 -389.62077 -389.62077 0.21009825 -0.0076674061 -0.39706764 1.0350298 -389.62077 0 870900 -389.62077 -389.62077 -0.11096029 0.59552123 -0.80535279 -0.12304932 -389.62077 0 871000 -389.62077 -389.62077 -0.039869597 -0.029592233 -0.047508199 -0.042508359 -389.62077 0 871080 -389.62077 -389.62077 0.00043245529 0.00091817964 0.00095823372 -0.0005790475 -389.62077 0 Loop time of 0.29792 on 1 procs for 419 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 = -389.620689414 -389.62076672 -389.62076672 Force two-norm initial, final = 0.179192 2.20461e-06 Force max component initial, final = 0.115555 1.13746e-06 Final line search alpha, max atom move = 1 1.13746e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25097 | 0.25097 | 0.25097 | 0.0 | 84.24 Neigh | 0.0072713 | 0.0072713 | 0.0072713 | 0.0 | 2.44 Comm | 0.0092518 | 0.0092518 | 0.0092518 | 0.0 | 3.11 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.12 Other | | 0.02999 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 871080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871080 -389.59009 -389.59009 6.1011721 -173.53347 52.275644 139.56134 -389.59009 0 871100 -389.59023 -389.59023 -0.9190724 -6.5341767 6.3680933 -2.5911339 -389.59023 0 871200 -389.59026 -389.59026 -0.048118777 -0.10097896 -0.5840716 0.54069423 -389.59026 0 871300 -389.59026 -389.59026 -0.18855672 0.1675071 -0.44266593 -0.29051133 -389.59026 0 871400 -389.59026 -389.59026 0.066225346 -0.0098365983 -0.061468731 0.26998137 -389.59026 0 871500 -389.59026 -389.59026 -0.011353026 -0.015618288 -0.01449838 -0.0039424093 -389.59026 0 871600 -389.59026 -389.59026 -0.0097065108 -0.010909208 -0.011726202 -0.0064841225 -389.59026 0 871700 -389.59026 -389.59026 -0.004292191 -0.0018006532 -0.0033394432 -0.0077364765 -389.59026 0 871723 -389.59026 -389.59026 0.004391728 0.0061313298 0.003277288 0.0037665661 -389.59026 0 Loop time of 0.45227 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590090482 -389.590255232 -389.590255232 Force two-norm initial, final = 0.273091 9.47895e-06 Force max component initial, final = 0.206006 7.28043e-06 Final line search alpha, max atom move = 1 7.28043e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38315 | 0.38315 | 0.38315 | 0.0 | 84.72 Neigh | 0.0088012 | 0.0088012 | 0.0088012 | 0.0 | 1.95 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.12 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.14 Other | | 0.04547 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871723 -389.55641 -389.55641 -21.849379 -237.0216 18.577974 152.89549 -389.55641 0 871800 -389.55659 -389.55659 -1.6836317 -2.0317472 -1.2710552 -1.7480927 -389.55659 0 871900 -389.55659 -389.55659 -1.2671659 -1.9672563 -0.05444936 -1.7797921 -389.55659 0 872000 -389.5566 -389.5566 -2.7839668 -2.4629586 -2.8997717 -2.9891702 -389.5566 0 872100 -389.5566 -389.5566 2.5001238 2.2865741 1.1457987 4.0679986 -389.5566 0 872200 -389.5566 -389.5566 0.00093042976 0.04531973 0.0075353236 -0.050063764 -389.5566 0 872300 -389.5566 -389.5566 1.0852046e-05 0.00034367087 -0.00022139934 -8.9715385e-05 -389.5566 0 872400 -389.5566 -389.5566 1.3784933e-06 6.7864874e-06 2.9234847e-06 -5.5744922e-06 -389.5566 0 872500 -389.5566 -389.5566 -1.9485595e-09 1.6860602e-07 -1.7924687e-07 4.7951776e-09 -389.5566 0 872600 -389.5566 -389.5566 -3.2013638e-10 -7.986813e-09 2.6963562e-09 4.3300477e-09 -389.5566 0 872606 -389.5566 -389.5566 2.9421907e-08 3.4308478e-08 3.0790118e-08 2.3167126e-08 -389.5566 0 Loop time of 0.595269 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556414749 -389.556599523 -389.556599523 Force two-norm initial, final = 0.336623 6.13911e-11 Force max component initial, final = 0.281378 4.07399e-11 Final line search alpha, max atom move = 1 4.07399e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51388 | 0.51388 | 0.51388 | 0.0 | 86.33 Neigh | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 0.42 Comm | 0.017953 | 0.017953 | 0.017953 | 0.0 | 3.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.14 Other | | 0.05998 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 872606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872606 -389.52189 -389.52189 -29.047234 -213.52676 -27.835857 154.22091 -389.52189 0 872700 -389.52207 -389.52207 -0.20551992 -3.5814811 -0.16185547 3.1267768 -389.52207 0 872800 -389.52208 -389.52208 -0.0030459765 0.0105338 0.0085058107 -0.02817754 -389.52208 0 872900 -389.52208 -389.52208 0.044116694 0.034834059 0.043062626 0.054453396 -389.52208 0 873000 -389.52208 -389.52208 -0.00061540566 -0.0010554363 -0.0012008595 0.00041007881 -389.52208 0 873100 -389.52208 -389.52208 3.09516e-09 -1.1614987e-06 -1.1480079e-06 2.3187921e-06 -389.52208 0 873200 -389.52208 -389.52208 2.321766e-08 3.7051721e-08 7.4166747e-08 -4.1565489e-08 -389.52208 0 873251 -389.52208 -389.52208 -8.6541988e-09 2.8693929e-09 -1.5817325e-08 -1.3014665e-08 -389.52208 0 Loop time of 0.432296 on 1 procs for 645 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 = -389.521892689 -389.522076377 -389.522076377 Force two-norm initial, final = 0.315414 3.09826e-11 Force max component initial, final = 0.253481 1.8777e-11 Final line search alpha, max atom move = 1 1.8777e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36749 | 0.36749 | 0.36749 | 0.0 | 85.01 Neigh | 0.0083315 | 0.0083315 | 0.0083315 | 0.0 | 1.93 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 3.05 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.12 Other | | 0.04264 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 873251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873251 -389.48989 -389.48989 -7.8322774 -58.887553 -67.0005 102.39122 -389.48989 0 873300 -389.48998 -389.48998 -1.6650517 -1.7346374 -3.1727771 -0.087740722 -389.48998 0 873400 -389.48998 -389.48998 -0.085267218 -0.09736009 -0.12625022 -0.032191343 -389.48998 0 873500 -389.48998 -389.48998 -0.073899575 -0.10377766 0.0057426712 -0.12366373 -389.48998 0 873600 -389.48998 -389.48998 -0.06843791 -0.00557657 -0.088561327 -0.11117583 -389.48998 0 873700 -389.48998 -389.48998 -0.00010772468 -0.0027241048 0.0019797503 0.00042118047 -389.48998 0 873800 -389.48998 -389.48998 0.0001182249 4.7700719e-06 0.00023115824 0.00011874637 -389.48998 0 873900 -389.48998 -389.48998 1.7075868e-08 6.7125492e-07 -4.1376823e-07 -2.0625908e-07 -389.48998 0 873945 -389.48998 -389.48998 -5.6507121e-07 -1.9522311e-06 1.7594811e-06 -1.5024636e-06 -389.48998 0 Loop time of 0.484938 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489888287 -389.489983961 -389.489983961 Force two-norm initial, final = 0.162785 3.60487e-09 Force max component initial, final = 0.121547 2.3176e-09 Final line search alpha, max atom move = 1 2.3176e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40992 | 0.40992 | 0.40992 | 0.0 | 84.53 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 2.23 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 3.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.04826 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 873945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873945 -389.46582 -389.46582 82.174818 173.43158 -56.243555 129.33643 -389.46582 0 874000 -389.46599 -389.46599 0.32526801 -1.4091818 2.2986032 0.086382543 -389.46599 0 874100 -389.466 -389.466 0.48603897 0.53520598 0.13621947 0.78669146 -389.466 0 874200 -389.466 -389.466 0.31858789 -0.072547967 0.73731255 0.29099909 -389.466 0 874300 -389.466 -389.466 0.0059471262 -0.05423994 0.050238469 0.02184285 -389.466 0 874382 -389.466 -389.466 0.016874202 0.038337656 0.012617682 -0.00033273209 -389.466 0 Loop time of 0.296843 on 1 procs for 437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465823352 -389.465996562 -389.465996562 Force two-norm initial, final = 0.267065 5.21121e-05 Force max component initial, final = 0.205881 4.55064e-05 Final line search alpha, max atom move = 1 4.55064e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25303 | 0.25303 | 0.25303 | 0.0 | 85.24 Neigh | 0.0045617 | 0.0045617 | 0.0045617 | 0.0 | 1.54 Comm | 0.0091331 | 0.0091331 | 0.0091331 | 0.0 | 3.08 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.13 Other | | 0.02967 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 874382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874382 -389.45071 -389.45071 33.346719 37.768449 -44.201434 106.47314 -389.45071 0 874400 -389.45076 -389.45076 -9.1136613 -14.424379 -17.561027 4.6444219 -389.45076 0 874500 -389.45078 -389.45078 -1.0558591 0.14975613 -2.4213473 -0.89598623 -389.45078 0 874600 -389.45078 -389.45078 1.2329535 1.0168507 2.0365836 0.64542621 -389.45078 0 874700 -389.45078 -389.45078 -0.50570346 -0.40170291 -1.456529 0.34112148 -389.45078 0 874800 -389.45078 -389.45078 -0.0040478529 -0.0043595346 -0.0041392899 -0.0036447343 -389.45078 0 874900 -389.45078 -389.45078 -0.00065557008 -0.00054790948 -0.00071853507 -0.00070026568 -389.45078 0 875000 -389.45078 -389.45078 -8.5629554e-05 -8.4516842e-05 -9.7661171e-05 -7.4710651e-05 -389.45078 0 875100 -389.45078 -389.45078 -8.5006645e-09 -2.535036e-08 -2.4460268e-08 2.4308634e-08 -389.45078 0 875150 -389.45078 -389.45078 -8.8767119e-08 1.2337018e-08 1.5353548e-07 -4.3217385e-07 -389.45078 0 Loop time of 0.525661 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450705595 -389.450777456 -389.450777456 Force two-norm initial, final = 0.144861 5.52657e-10 Force max component initial, final = 0.12641 5.13061e-10 Final line search alpha, max atom move = 1 5.13061e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44471 | 0.44471 | 0.44471 | 0.0 | 84.60 Neigh | 0.011439 | 0.011439 | 0.011439 | 0.0 | 2.18 Comm | 0.016432 | 0.016432 | 0.016432 | 0.0 | 3.13 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.05226 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 875150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875150 -389.43606 -389.43606 39.525225 10.705442 -10.276491 118.14672 -389.43606 0 875200 -389.43614 -389.43614 -1.6449429 -7.190909 3.8428885 -1.5868082 -389.43614 0 875300 -389.43614 -389.43614 0.51386556 0.46282252 0.57412379 0.50465037 -389.43614 0 875400 -389.43614 -389.43614 -0.045297192 -0.088103342 -0.10320594 0.055417707 -389.43614 0 875500 -389.43614 -389.43614 -0.0085656067 0.0009448285 0.03220615 -0.058847798 -389.43614 0 875600 -389.43614 -389.43614 0.016667423 0.017702013 0.017731707 0.014568551 -389.43614 0 875700 -389.43614 -389.43614 0.00014787816 -0.0006095504 0.0019708851 -0.00091770026 -389.43614 0 875800 -389.43614 -389.43614 0.00028738284 0.00023618765 0.0003288401 0.00029712078 -389.43614 0 875870 -389.43614 -389.43614 -2.2847169e-06 -3.088996e-06 -9.723048e-06 5.9578932e-06 -389.43614 0 Loop time of 0.484663 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 = -389.436061176 -389.436140727 -389.436140727 Force two-norm initial, final = 0.142294 1.50865e-08 Force max component initial, final = 0.140277 1.15458e-08 Final line search alpha, max atom move = 1 1.15458e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40976 | 0.40976 | 0.40976 | 0.0 | 84.54 Neigh | 0.00998 | 0.00998 | 0.00998 | 0.0 | 2.06 Comm | 0.015434 | 0.015434 | 0.015434 | 0.0 | 3.18 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.13 Other | | 0.04872 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 875870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875870 -389.42354 -389.42354 -6.0764491 -130.47382 11.836331 100.40814 -389.42354 0 875900 -389.42359 -389.42359 -1.2295121 -1.7197106 -1.2851517 -0.68367404 -389.42359 0 876000 -389.4236 -389.4236 -0.07463765 -1.0227205 0.24308936 0.55571821 -389.4236 0 876100 -389.4236 -389.4236 -0.031073176 0.027928524 -0.011535599 -0.10961245 -389.4236 0 876200 -389.4236 -389.4236 0.018613494 0.019485477 0.017570583 0.018784424 -389.4236 0 876300 -389.4236 -389.4236 -4.208465e-06 -5.8719268e-06 -5.2395693e-06 -1.513899e-06 -389.4236 0 876310 -389.4236 -389.4236 -3.6481923e-07 -1.9376627e-06 -9.7163875e-07 1.8148437e-06 -389.4236 0 Loop time of 0.297113 on 1 procs for 440 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423536951 -389.423603329 -389.423603329 Force two-norm initial, final = 0.196357 3.7548e-08 Force max component initial, final = 0.154923 9.01084e-09 Final line search alpha, max atom move = 1 9.01084e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24915 | 0.24915 | 0.24915 | 0.0 | 83.86 Neigh | 0.0088186 | 0.0088186 | 0.0088186 | 0.0 | 2.97 Comm | 0.0093138 | 0.0093138 | 0.0093138 | 0.0 | 3.13 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.12 Other | | 0.02938 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876310 -389.42103 -389.42103 -6.2936128 -146.16551 31.590637 95.694034 -389.42103 0 876400 -389.4211 -389.4211 3.0112764 2.8731072 5.0027718 1.1579503 -389.4211 0 876500 -389.4211 -389.4211 -0.02105997 -0.011729988 -0.096047483 0.044597561 -389.4211 0 876600 -389.4211 -389.4211 -0.00021422975 -0.01766913 0.011339756 0.0056866845 -389.4211 0 876700 -389.4211 -389.4211 -3.3922909e-08 -1.4543482e-05 -6.4849635e-06 2.0926677e-05 -389.4211 0 876800 -389.4211 -389.4211 -3.5360066e-06 -3.0096128e-06 -4.1451157e-06 -3.4532911e-06 -389.4211 0 876900 -389.4211 -389.4211 8.8671343e-09 1.7656271e-08 8.6802727e-09 2.6485882e-10 -389.4211 0 876972 -389.4211 -389.4211 1.0718959e-08 1.3724053e-08 1.7574172e-08 8.5865381e-10 -389.4211 0 Loop time of 0.451656 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42102796 -389.421096908 -389.421096908 Force two-norm initial, final = 0.211323 2.65662e-11 Force max component initial, final = 0.173555 2.08663e-11 Final line search alpha, max atom move = 1 2.08663e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39004 | 0.39004 | 0.39004 | 0.0 | 86.36 Neigh | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.28 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 3.06 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.04589 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 876972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876972 -389.42594 -389.42594 85.267217 65.929247 44.707773 145.16463 -389.42594 0 877000 -389.42603 -389.42603 -9.7824434 -11.493913 -5.1965599 -12.656857 -389.42603 0 877100 -389.42605 -389.42605 -0.80490231 -0.95584341 -1.2352374 -0.22362613 -389.42605 0 877200 -389.42605 -389.42605 -0.29285123 0.27357342 -0.33750651 -0.8146206 -389.42605 0 877300 -389.42605 -389.42605 -0.24513904 -0.027328592 -0.53404603 -0.1740425 -389.42605 0 877400 -389.42605 -389.42605 -0.21953029 -0.16105784 -0.46095564 -0.036577392 -389.42605 0 877500 -389.42605 -389.42605 -0.10589864 -0.084644019 -0.15462205 -0.078429853 -389.42605 0 877600 -389.42605 -389.42605 -0.05933979 -0.11715984 -0.080782239 0.019922712 -389.42605 0 877700 -389.42605 -389.42605 -0.087980278 0.061970148 0.14164966 -0.46756064 -389.42605 0 877800 -389.42605 -389.42605 -0.019699832 -0.018459147 -0.021687925 -0.018952425 -389.42605 0 877900 -389.42605 -389.42605 -0.0028059294 -0.0033363138 -0.0033559784 -0.001725496 -389.42605 0 878000 -389.42605 -389.42605 -6.4973727e-05 -0.00039709833 0.00017151819 3.0658963e-05 -389.42605 0 878100 -389.42605 -389.42605 1.3448046e-05 1.1832961e-05 1.5833202e-05 1.2677975e-05 -389.42605 0 878113 -389.42605 -389.42605 -3.0597304e-07 -1.3601323e-05 1.9389081e-05 -6.7056774e-06 -389.42605 0 Loop time of 0.790129 on 1 procs for 1141 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425936995 -389.426048361 -389.426048361 Force two-norm initial, final = 0.197375 2.93415e-08 Force max component initial, final = 0.172367 2.30261e-08 Final line search alpha, max atom move = 1 2.30261e-08 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67295 | 0.67295 | 0.67295 | 0.0 | 85.17 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 1.47 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 3.10 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.13 Other | | 0.07979 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 878113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878113 -389.434 -389.434 155.62074 206.80432 43.391415 216.6665 -389.434 0 878200 -389.43432 -389.43432 0.78382721 0.24424543 1.6358761 0.47136007 -389.43432 0 878300 -389.43432 -389.43432 0.039074996 0.043002724 0.13414908 -0.059926817 -389.43432 0 878400 -389.43432 -389.43432 0.094530652 0.091136379 -0.01545054 0.20790612 -389.43432 0 878500 -389.43432 -389.43432 0.07770758 -0.0038338994 0.0087212567 0.22823538 -389.43432 0 878600 -389.43432 -389.43432 0.0055435481 -0.00019844282 0.0061135659 0.010715521 -389.43432 0 878700 -389.43432 -389.43432 -0.00017250596 -0.00017100991 -0.00017158501 -0.00017492297 -389.43432 0 878800 -389.43432 -389.43432 2.5668839e-06 6.3288739e-06 2.7448293e-06 -1.3730516e-06 -389.43432 0 878880 -389.43432 -389.43432 5.8561441e-09 -2.7930665e-09 6.8575266e-09 1.3503972e-08 -389.43432 0 Loop time of 0.528033 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433995424 -389.434320649 -389.434320649 Force two-norm initial, final = 0.360635 1.24488e-10 Force max component initial, final = 0.257299 2.34907e-11 Final line search alpha, max atom move = 1 2.34907e-11 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44658 | 0.44658 | 0.44658 | 0.0 | 84.57 Neigh | 0.011254 | 0.011254 | 0.011254 | 0.0 | 2.13 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 3.11 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.05294 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 878880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878880 -389.44421 -389.44421 169.2497 205.17123 21.918785 280.65908 -389.44421 0 878900 -389.44462 -389.44462 2.4287131 6.4622642 8.7168585 -7.8929835 -389.44462 0 879000 -389.44482 -389.44482 2.8860357 4.3168591 0.55976842 3.7814797 -389.44482 0 879100 -389.44482 -389.44482 0.054284785 0.0058515586 0.35647581 -0.19947302 -389.44482 0 879164 -389.44482 -389.44482 -0.051446487 -0.066455364 -0.042286478 -0.045597618 -389.44482 0 Loop time of 0.222251 on 1 procs for 284 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 = -389.444212473 -389.444820782 -389.444820782 Force two-norm initial, final = 0.415529 0.000109149 Force max component initial, final = 0.333368 7.8947e-05 Final line search alpha, max atom move = 1 7.8947e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17457 | 0.17457 | 0.17457 | 0.0 | 78.55 Neigh | 0.018388 | 0.018388 | 0.018388 | 0.0 | 8.27 Comm | 0.0075903 | 0.0075903 | 0.0075903 | 0.0 | 3.42 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.13 Other | | 0.02137 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 879164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879164 -389.45532 -389.45532 154.01711 130.79156 11.564947 319.69481 -389.45532 0 879200 -389.45595 -389.45595 1.4259548 3.8957209 0.91395182 -0.53180847 -389.45595 0 879300 -389.4561 -389.4561 -2.2342007 -3.1891611 -1.3037932 -2.2096479 -389.4561 0 879400 -389.45611 -389.45611 -1.9017409 -1.9746901 -3.0716316 -0.65890103 -389.45611 0 879500 -389.45611 -389.45611 -0.069753969 -0.015472586 -0.15068006 -0.043109263 -389.45611 0 879600 -389.45611 -389.45611 -0.00011829552 0.006103801 0.03408324 -0.040541927 -389.45611 0 879700 -389.45611 -389.45611 0.00065186443 0.00073661561 0.00068374797 0.00053522971 -389.45611 0 879800 -389.45611 -389.45611 4.7118598e-05 -0.00065074138 0.00024930044 0.00054279674 -389.45611 0 879872 -389.45611 -389.45611 -1.0905664e-07 -6.2756874e-06 4.3921536e-06 1.5563639e-06 -389.45611 0 Loop time of 0.519506 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455317652 -389.456108662 -389.456108662 Force two-norm initial, final = 0.412384 2.51844e-08 Force max component initial, final = 0.379843 7.45852e-09 Final line search alpha, max atom move = 1 7.45852e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42945 | 0.42945 | 0.42945 | 0.0 | 82.66 Neigh | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.89 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 3.23 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.13 Other | | 0.05226 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 879872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879872 -389.46489 -389.46489 182.01149 93.455364 31.137121 421.44199 -389.46489 0 879900 -389.46596 -389.46596 85.478967 78.642851 28.542059 149.25199 -389.46596 0 880000 -389.46623 -389.46623 -6.3952935 -10.073094 -1.2258959 -7.88689 -389.46623 0 880100 -389.46624 -389.46624 0.50398267 0.51407757 0.7467629 0.25110754 -389.46624 0 880200 -389.46624 -389.46624 0.041799272 -0.0621655 0.21485956 -0.02729624 -389.46624 0 880300 -389.46624 -389.46624 -0.0055402627 0.014443308 -0.011440127 -0.019623969 -389.46624 0 880376 -389.46624 -389.46624 0.0081583011 0.0089798394 0.0073294603 0.0081656035 -389.46624 0 Loop time of 0.375021 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 = -389.464892523 -389.466237864 -389.466237864 Force two-norm initial, final = 0.516718 2.04923e-05 Force max component initial, final = 0.50089 1.06773e-05 Final line search alpha, max atom move = 1 1.06773e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29953 | 0.29953 | 0.29953 | 0.0 | 79.87 Neigh | 0.025841 | 0.025841 | 0.025841 | 0.0 | 6.89 Comm | 0.01248 | 0.01248 | 0.01248 | 0.0 | 3.33 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.13 Other | | 0.03658 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 880376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880376 -389.46825 -389.46825 5.3165234 -21.589885 28.084609 9.4548458 -389.46825 0 880400 -389.46825 -389.46825 -0.24761336 -0.25684498 -0.22489539 -0.2610997 -389.46825 0 880500 -389.46825 -389.46825 -0.0096001352 -0.0090163598 -0.011108701 -0.0086753444 -389.46825 0 880600 -389.46825 -389.46825 -3.3530382e-05 -0.0010571304 0.00040444464 0.00055209458 -389.46825 0 880700 -389.46825 -389.46825 -1.926046e-05 -1.9357106e-05 -1.8193937e-05 -2.0230336e-05 -389.46825 0 880800 -389.46825 -389.46825 -4.2854032e-08 -8.1068073e-08 -7.3668821e-09 -4.0127141e-08 -389.46825 0 880900 -389.46825 -389.46825 -1.9890961e-09 -2.1180256e-09 3.4550038e-09 -7.3042664e-09 -389.46825 0 880990 -389.46825 -389.46825 -3.0701334e-09 6.8876494e-09 -1.1664411e-08 -4.4336387e-09 -389.46825 0 Loop time of 0.401879 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 = -389.468249444 -389.468251156 -389.468251156 Force two-norm initial, final = 0.0436403 1.75418e-11 Force max component initial, final = 0.0333911 1.3868e-11 Final line search alpha, max atom move = 1 1.3868e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34634 | 0.34634 | 0.34634 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 3.13 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.14 Other | | 0.04231 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14303 Ave neighs/atom = 123.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880990 -389.45589 -389.45589 -145.58691 -114.58461 10.746891 -332.923 -389.45589 0 881000 -389.45638 -389.45638 -31.248997 -39.972887 -16.588668 -37.185435 -389.45638 0 881100 -389.45685 -389.45685 -0.053958876 -3.1388136 -17.765159 20.742096 -389.45685 0 881200 -389.45685 -389.45685 -0.090536022 -0.20911055 -0.015750079 -0.046747438 -389.45685 0 881300 -389.45685 -389.45685 -0.11126046 -0.23993442 -0.20691901 0.11307206 -389.45685 0 881400 -389.45685 -389.45685 0.016237682 0.040757921 0.065301127 -0.057346003 -389.45685 0 881500 -389.45685 -389.45685 0.00052159765 0.00039465204 0.00049982103 0.00067031987 -389.45685 0 881600 -389.45685 -389.45685 1.2496662e-07 3.1074549e-05 -4.9206741e-05 1.8507092e-05 -389.45685 0 881688 -389.45685 -389.45685 -1.8214327e-06 -2.2374735e-06 -1.2690254e-06 -1.9577993e-06 -389.45685 0 Loop time of 0.49351 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455886731 -389.456850268 -389.456850268 Force two-norm initial, final = 0.4205 7.02667e-09 Force max component initial, final = 0.395831 2.65919e-09 Final line search alpha, max atom move = 1 2.65919e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40221 | 0.40221 | 0.40221 | 0.0 | 81.50 Neigh | 0.025066 | 0.025066 | 0.025066 | 0.0 | 5.08 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 3.34 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.04902 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881688 -389.42813 -389.42813 -131.45294 -125.44835 8.3803664 -277.29083 -389.42813 0 881700 -389.42834 -389.42834 -25.716573 -12.061879 -5.7631894 -59.324651 -389.42834 0 881800 -389.42864 -389.42864 2.6591569 2.7680603 2.6428687 2.5665417 -389.42864 0 881900 -389.42864 -389.42864 -1.0381977 -1.2767756 -1.2388382 -0.5989794 -389.42864 0 882000 -389.42864 -389.42864 -0.18274251 -0.31457115 0.076283111 -0.30993948 -389.42864 0 882100 -389.42864 -389.42864 -0.045490913 -0.27299849 0.051895297 0.084630454 -389.42864 0 882200 -389.42864 -389.42864 0.021015216 0.063251858 -0.0020582727 0.0018520623 -389.42864 0 882300 -389.42864 -389.42864 -0.056918454 -0.067898162 -0.049768402 -0.053088798 -389.42864 0 882400 -389.42864 -389.42864 0.039387637 0.08021622 -0.081571394 0.11951809 -389.42864 0 882500 -389.42864 -389.42864 0.0079995828 0.0071749562 0.005787814 0.011035978 -389.42864 0 882600 -389.42864 -389.42864 6.7557145e-05 5.2304879e-05 0.00010817332 4.2193233e-05 -389.42864 0 882700 -389.42864 -389.42864 2.1160487e-05 -0.00022656466 0.00011223193 0.00017781419 -389.42864 0 882800 -389.42864 -389.42864 7.4299911e-09 -8.3368537e-08 -2.837716e-07 3.8943011e-07 -389.42864 0 882892 -389.42864 -389.42864 1.0287792e-08 3.5777604e-08 1.3617115e-07 -1.4108537e-07 -389.42864 0 Loop time of 0.855873 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428128763 -389.428642453 -389.428642453 Force two-norm initial, final = 0.363658 2.48479e-10 Force max component initial, final = 0.329572 1.67708e-10 Final line search alpha, max atom move = 1 1.67708e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70763 | 0.70763 | 0.70763 | 0.0 | 82.68 Neigh | 0.033397 | 0.033397 | 0.033397 | 0.0 | 3.90 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 3.24 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.13 Other | | 0.08566 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 882892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882892 -389.37556 -389.37556 -34.172307 -108.91798 2.6308784 3.7701842 -389.37556 0 882900 -389.37598 -389.37598 -12.664311 -25.882238 4.9407433 -17.051437 -389.37598 0 883000 -389.376 -389.376 -1.4536392 -0.41283525 -2.6837952 -1.2642872 -389.376 0 883100 -389.376 -389.376 -0.4806945 -0.18034159 -0.51100814 -0.75073376 -389.376 0 883200 -389.376 -389.376 -0.28472529 -0.30595675 -0.020256637 -0.5279625 -389.376 0 883300 -389.376 -389.376 -0.0010761771 -0.0018453282 -0.0027395589 0.0013563559 -389.376 0 883400 -389.376 -389.376 0.0026123713 0.002519117 0.0041801439 0.001137853 -389.376 0 883500 -389.376 -389.376 7.7499046e-07 2.9423771e-06 -4.3085999e-06 3.6911942e-06 -389.376 0 883591 -389.376 -389.376 1.0098425e-07 -7.5926535e-07 7.4585879e-07 3.1635932e-07 -389.376 0 Loop time of 0.475451 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 = -389.37556047 -389.376004262 -389.376004262 Force two-norm initial, final = 0.154358 1.4678e-09 Force max component initial, final = 0.129422 9.02319e-10 Final line search alpha, max atom move = 1 9.02319e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40778 | 0.40778 | 0.40778 | 0.0 | 85.77 Neigh | 0.0033031 | 0.0033031 | 0.0033031 | 0.0 | 0.69 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 3.10 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.14 Other | | 0.04886 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883591 -389.29437 -389.29437 105.78972 -27.131643 5.0526347 339.44818 -389.29437 0 883600 -389.29637 -389.29637 44.666558 28.915368 30.310996 74.773311 -389.29637 0 883700 -389.29698 -389.29698 -10.724021 -23.753738 -0.19150489 -8.2268202 -389.29698 0 883800 -389.29699 -389.29699 -1.8273333 -1.5134884 -3.3106376 -0.65787393 -389.29699 0 883900 -389.29699 -389.29699 -1.3361069 -1.5193895 -1.4848774 -1.0040537 -389.29699 0 884000 -389.29699 -389.29699 -0.10853504 -0.18963024 -0.074828282 -0.061146579 -389.29699 0 884100 -389.29699 -389.29699 0.011044846 0.013179658 0.0025085641 0.017446316 -389.29699 0 884200 -389.29699 -389.29699 9.4291071e-05 9.477464e-05 9.2419456e-05 9.5679115e-05 -389.29699 0 884300 -389.29699 -389.29699 -4.9835433e-06 -1.8233793e-07 -1.1782937e-05 -2.9853548e-06 -389.29699 0 884400 -389.29699 -389.29699 2.4408988e-08 7.8426791e-08 -6.3637565e-08 5.8437738e-08 -389.29699 0 884500 -389.29699 -389.29699 -4.6906241e-09 -5.5936477e-09 -1.782082e-09 -6.6961427e-09 -389.29699 0 884544 -389.29699 -389.29699 -2.4142505e-09 -1.0898662e-09 6.6862814e-11 -6.2197481e-09 -389.29699 0 Loop time of 0.663939 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 = -389.294371075 -389.296989661 -389.296989661 Force two-norm initial, final = 0.443724 8.99027e-12 Force max component initial, final = 0.40334 7.38914e-12 Final line search alpha, max atom move = 1 7.38914e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55594 | 0.55594 | 0.55594 | 0.0 | 83.73 Neigh | 0.018321 | 0.018321 | 0.018321 | 0.0 | 2.76 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 3.20 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.15 Other | | 0.06726 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 884544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884544 -389.19296 -389.19296 231.08056 67.964111 39.322953 585.95461 -389.19296 0 884600 -389.19802 -389.19802 19.789389 14.488375 26.212723 18.667069 -389.19802 0 884700 -389.19812 -389.19812 -1.1185165 12.216443 -1.5421368 -14.029856 -389.19812 0 884800 -389.19812 -389.19812 -0.2525673 -0.050823026 0.026745782 -0.73362465 -389.19812 0 884900 -389.19812 -389.19812 -0.083219618 -0.29405728 -0.026493887 0.070892308 -389.19812 0 885000 -389.19812 -389.19812 -0.0015606531 0.039720361 -0.075545143 0.031142822 -389.19812 0 885100 -389.19812 -389.19812 -0.0013360637 -0.0042841112 0.0018328919 -0.0015569717 -389.19812 0 885118 -389.19812 -389.19812 -0.00018053351 0.00010074713 -0.00035304865 -0.00028929901 -389.19812 0 Loop time of 0.409183 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 = -389.192958911 -389.198120001 -389.198120001 Force two-norm initial, final = 0.74737 1.1222e-06 Force max component initial, final = 0.696387 4.19697e-07 Final line search alpha, max atom move = 1 4.19697e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32416 | 0.32416 | 0.32416 | 0.0 | 79.22 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 7.89 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 3.39 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.12 Other | | 0.03826 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 885118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885118 -389.08116 -389.08116 334.46386 207.33866 82.8779 713.17502 -389.08116 0 885200 -389.08803 -389.08803 -9.5829469 3.7889769 -12.770067 -19.76775 -389.08803 0 885300 -389.08812 -389.08812 -0.064804106 0.12211621 0.035833669 -0.3523622 -389.08812 0 885400 -389.08812 -389.08812 -0.45099748 -0.43666416 -0.72635172 -0.18997658 -389.08812 0 885500 -389.08812 -389.08812 0.044111738 0.059211253 -0.25788968 0.33101364 -389.08812 0 885600 -389.08812 -389.08812 0.21692124 0.23349566 0.20533903 0.21192905 -389.08812 0 885700 -389.08812 -389.08812 0.0033321591 0.0045646317 0.025458307 -0.020026461 -389.08812 0 885800 -389.08812 -389.08812 0.0066919072 0.0085791151 0.0065820562 0.0049145502 -389.08812 0 885836 -389.08812 -389.08812 0.00061263347 -0.00057950493 0.0014405384 0.00097686691 -389.08812 0 Loop time of 0.515221 on 1 procs for 718 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081158598 -389.088117224 -389.088117224 Force two-norm initial, final = 0.939549 3.91043e-06 Force max component initial, final = 0.847866 1.71325e-06 Final line search alpha, max atom move = 1 1.71325e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40914 | 0.40914 | 0.40914 | 0.0 | 79.41 Neigh | 0.037823 | 0.037823 | 0.037823 | 0.0 | 7.34 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 3.43 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.13 Other | | 0.04977 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885836 -388.96814 -388.96814 436.98648 327.37128 135.19922 848.38895 -388.96814 0 885900 -388.97697 -388.97697 -5.0527964 -3.0609789 -2.8995329 -9.1978774 -388.97697 0 886000 -388.97718 -388.97718 -16.100835 -22.277437 -12.005476 -14.019593 -388.97718 0 886100 -388.97718 -388.97718 0.083446721 -0.02146853 0.1863442 0.085464492 -388.97718 0 886200 -388.97718 -388.97718 -0.41405462 -0.47264444 -0.6934592 -0.076060223 -388.97718 0 886300 -388.97718 -388.97718 0.004756178 0.0083308515 -0.01747482 0.023412502 -388.97718 0 886400 -388.97718 -388.97718 0.0071537159 0.012105257 -0.008571221 0.017927112 -388.97718 0 886500 -388.97718 -388.97718 0.058980796 0.044311035 0.032646871 0.099984481 -388.97718 0 886600 -388.97718 -388.97718 0.0055143682 0.0038600216 0.0036914862 0.008991597 -388.97718 0 886700 -388.97718 -388.97718 8.5332844e-08 -2.177086e-08 -9.3917873e-07 1.2169481e-06 -388.97718 0 886800 -388.97718 -388.97718 -1.8684884e-07 -1.6150621e-07 -2.3101027e-07 -1.6803004e-07 -388.97718 0 886900 -388.97718 -388.97718 4.6672787e-09 1.9330874e-09 1.64939e-08 -4.4251514e-09 -388.97718 0 886958 -388.97718 -388.97718 3.4068367e-09 3.9031081e-09 3.4544593e-09 2.8629426e-09 -388.97718 0 Loop time of 0.760532 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968137858 -388.977184084 -388.977184084 Force two-norm initial, final = 1.14531 7.72378e-12 Force max component initial, final = 1.00907 4.64506e-12 Final line search alpha, max atom move = 1 4.64506e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62157 | 0.62157 | 0.62157 | 0.0 | 81.73 Neigh | 0.037727 | 0.037727 | 0.037727 | 0.0 | 4.96 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 3.37 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.13 Other | | 0.07441 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 886958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886958 -388.86001 -388.86001 422.74116 290.7779 105.96504 871.48054 -388.86001 0 887000 -388.86914 -388.86914 9.9008312 24.664646 3.9598513 1.0779966 -388.86914 0 887100 -388.86952 -388.86952 1.3325271 1.2279507 1.3344895 1.435141 -388.86952 0 887200 -388.86953 -388.86953 -0.9018359 -0.58939122 -0.61888214 -1.4972343 -388.86953 0 887300 -388.86953 -388.86953 -0.013338132 -0.096209248 -0.025720604 0.081915455 -388.86953 0 887400 -388.86953 -388.86953 -0.017563766 -0.020599821 0.020534929 -0.052626407 -388.86953 0 887500 -388.86953 -388.86953 -0.032332402 -0.019296068 -0.0048436945 -0.072857445 -388.86953 0 887600 -388.86953 -388.86953 -0.012350133 -0.021629267 -0.037570215 0.022149083 -388.86953 0 887700 -388.86953 -388.86953 -0.0028761375 -0.0041197875 -0.0026730607 -0.0018355641 -388.86953 0 887748 -388.86953 -388.86953 -0.00041121684 -0.00012061204 -0.00057453305 -0.00053850542 -388.86953 0 Loop time of 0.52358 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860010289 -388.869531366 -388.869531366 Force two-norm initial, final = 1.15116 4.78111e-06 Force max component initial, final = 1.03715 8.85295e-07 Final line search alpha, max atom move = 1 8.85295e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42792 | 0.42792 | 0.42792 | 0.0 | 81.73 Neigh | 0.027479 | 0.027479 | 0.027479 | 0.0 | 5.25 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 3.28 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.0502 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887748 -388.75717 -388.75717 424.74503 288.39286 106.83928 879.00295 -388.75717 0 887800 -388.76718 -388.76718 -61.507467 2.7256074 -121.94985 -65.298157 -388.76718 0 887900 -388.7678 -388.7678 -2.0498619 -3.4887013 -1.7727831 -0.88810125 -388.7678 0 888000 -388.76783 -388.76783 -1.1638008 -4.3341497 0.40371183 0.43903548 -388.76783 0 888100 -388.76783 -388.76783 -0.29335199 -0.44846812 -0.8413429 0.40975506 -388.76783 0 888200 -388.76783 -388.76783 -0.035684854 0.045806744 -0.075391604 -0.077469702 -388.76783 0 888300 -388.76783 -388.76783 -0.050037317 -0.021934003 -0.091186545 -0.036991403 -388.76783 0 888400 -388.76783 -388.76783 -0.080033491 -0.033713516 -0.17800432 -0.028382638 -388.76783 0 888500 -388.76783 -388.76783 0.0016939765 -0.0039321004 0.031023073 -0.022009044 -388.76783 0 888600 -388.76783 -388.76783 -0.0011376135 -0.0010630884 -0.0009347162 -0.0014150358 -388.76783 0 888700 -388.76783 -388.76783 5.8939276e-07 1.7153726e-07 1.5452612e-06 5.1379808e-08 -388.76783 0 888800 -388.76783 -388.76783 2.5286384e-08 2.6013323e-08 3.2998093e-08 1.6847737e-08 -388.76783 0 888892 -388.76783 -388.76783 3.0516815e-10 -5.1923042e-10 -3.4924706e-09 4.9272054e-09 -388.76783 0 Loop time of 0.798891 on 1 procs for 1144 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757173013 -388.767830576 -388.767830576 Force two-norm initial, final = 1.15704 8.25236e-12 Force max component initial, final = 1.04673 5.86697e-12 Final line search alpha, max atom move = 1 5.86697e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64253 | 0.64253 | 0.64253 | 0.0 | 80.43 Neigh | 0.051523 | 0.051523 | 0.051523 | 0.0 | 6.45 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 3.35 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.12 Other | | 0.07689 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888892 -388.76382 -388.76382 -2.816031 -12.15862 -9.2180024 12.928529 -388.76382 0 888900 -388.76382 -388.76382 -5.5290915 -6.8654162 -10.13535 0.41349172 -388.76382 0 889000 -388.76383 -388.76383 -0.12743677 -0.091057747 -0.17132126 -0.1199313 -388.76383 0 889100 -388.76383 -388.76383 -0.00012025503 -0.0004000824 0.0010434893 -0.001004172 -388.76383 0 889200 -388.76383 -388.76383 -4.5692975e-05 -4.4293849e-05 -5.0895395e-05 -4.1889681e-05 -388.76383 0 889300 -388.76383 -388.76383 1.3956903e-07 -6.0733426e-06 4.3551227e-06 2.136927e-06 -388.76383 0 889355 -388.76383 -388.76383 -1.2565236e-07 4.9634036e-07 2.5499503e-07 -1.1282925e-06 -388.76383 0 Loop time of 0.305868 on 1 procs for 463 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 = -388.763818239 -388.763825165 -388.763825165 Force two-norm initial, final = 0.0252685 1.56826e-09 Force max component initial, final = 0.0154067 1.34454e-09 Final line search alpha, max atom move = 1 1.34454e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26232 | 0.26232 | 0.26232 | 0.0 | 85.76 Neigh | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.59 Comm | 0.00965 | 0.00965 | 0.00965 | 0.0 | 3.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.13 Other | | 0.0316 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889355 -388.66494 -388.66494 486.27957 412.08949 154.65108 892.09813 -388.66494 0 889400 -388.67726 -388.67726 27.999378 26.545688 28.500211 28.952233 -388.67726 0 889500 -388.6788 -388.6788 -9.5327581 -10.761559 -9.8382085 -7.9985063 -388.6788 0 889600 -388.6789 -388.6789 -0.12462657 -0.33269874 -0.14676746 0.1055865 -388.6789 0 889700 -388.6789 -388.6789 0.29785578 0.74558606 0.0096649602 0.13831632 -388.6789 0 889800 -388.6789 -388.6789 -0.044958098 -0.049270878 -0.25618914 0.17058572 -388.6789 0 889900 -388.6789 -388.6789 -0.056665975 -0.20031393 0.2053062 -0.1749902 -388.6789 0 890000 -388.6789 -388.6789 -0.0028995972 -0.0080833885 0.0012871965 -0.0019025996 -388.6789 0 890100 -388.6789 -388.6789 -0.00020294615 0.00031699317 0.00010696011 -0.0010327917 -388.6789 0 890200 -388.6789 -388.6789 -0.00014911013 -0.00013596218 -0.00014926115 -0.00016210705 -388.6789 0 890300 -388.6789 -388.6789 -7.0442868e-09 -4.4080764e-10 -1.4165474e-08 -6.5265786e-09 -388.6789 0 890400 -388.6789 -388.6789 -1.5771629e-09 -2.1965903e-09 -1.6615133e-09 -8.7338507e-10 -388.6789 0 890443 -388.6789 -388.6789 6.8814586e-09 9.083684e-09 8.1929835e-09 3.3677083e-09 -388.6789 0 Loop time of 0.755044 on 1 procs for 1088 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664941552 -388.678900347 -388.678900347 Force two-norm initial, final = 1.22964 1.61215e-11 Force max component initial, final = 1.0631 1.08368e-11 Final line search alpha, max atom move = 1 1.08368e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60343 | 0.60343 | 0.60343 | 0.0 | 79.92 Neigh | 0.052971 | 0.052971 | 0.052971 | 0.0 | 7.02 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 3.37 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.12 Other | | 0.07206 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 167 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 : 890443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890443 -388.6074 -388.6074 450.89871 432.91785 214.66625 705.11203 -388.6074 0 890500 -388.6239 -388.6239 13.806623 -18.005044 44.742681 14.682232 -388.6239 0 890600 -388.62679 -388.62679 -44.848873 -37.711982 -64.074886 -32.759752 -388.62679 0 890700 -388.62727 -388.62727 7.8001184 8.0436199 8.0410191 7.3157162 -388.62727 0 890800 -388.62729 -388.62729 2.177483 3.3073076 2.1623079 1.0628336 -388.62729 0 890900 -388.62729 -388.62729 0.18622822 0.17215616 0.19439549 0.19213301 -388.62729 0 891000 -388.62729 -388.62729 -0.20984449 -0.27794958 -0.018893208 -0.33269067 -388.62729 0 891100 -388.62729 -388.62729 0.0060235267 0.0053722641 0.0084431656 0.0042551503 -388.62729 0 891200 -388.62729 -388.62729 -9.1953561e-05 -8.4680761e-05 -9.4449674e-05 -9.6730248e-05 -388.62729 0 891300 -388.62729 -388.62729 -2.888245e-10 -4.4827034e-07 1.5280006e-07 2.9460381e-07 -388.62729 0 891400 -388.62729 -388.62729 1.0084184e-08 8.4229673e-09 8.9062447e-09 1.2923341e-08 -388.62729 0 891485 -388.62729 -388.62729 -9.3917259e-10 -1.731215e-09 7.0189388e-10 -1.7881966e-09 -388.62729 0 Loop time of 0.753206 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607403309 -388.627290335 -388.627290335 Force two-norm initial, final = 1.05483 3.32841e-12 Force max component initial, final = 0.84119 2.1323e-12 Final line search alpha, max atom move = 1 2.1323e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58936 | 0.58936 | 0.58936 | 0.0 | 78.25 Neigh | 0.06576 | 0.06576 | 0.06576 | 0.0 | 8.73 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 3.43 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.13 Other | | 0.07106 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 205 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891485 -388.60058 -388.60058 436.42659 421.94928 249.43387 637.89662 -388.60058 0 891500 -388.61003 -388.61003 32.018119 -44.441236 134.82523 5.6703638 -388.61003 0 891600 -388.61564 -388.61564 -25.071632 7.1699528 -43.244066 -39.140783 -388.61564 0 891700 -388.61615 -388.61615 1.9496274 3.8808968 25.628005 -23.66002 -388.61615 0 891800 -388.61618 -388.61618 -0.075869649 -1.1684303 0.1682417 0.77257967 -388.61618 0 891900 -388.61618 -388.61618 0.13182395 0.058445568 0.13854081 0.19848547 -388.61618 0 892000 -388.61618 -388.61618 0.14904204 0.19730662 0.16742755 0.082391956 -388.61618 0 892100 -388.61618 -388.61618 0.1518623 0.070142624 0.19095961 0.19448465 -388.61618 0 892200 -388.61618 -388.61618 -0.0036911669 -0.0020509104 -0.0048236551 -0.0041989353 -388.61618 0 892300 -388.61618 -388.61618 0.00065990859 -0.0011728384 0.0016274223 0.0015251419 -388.61618 0 892400 -388.61618 -388.61618 -1.8585554e-05 -3.3270229e-05 -2.9562683e-05 7.0762512e-06 -388.61618 0 892428 -388.61618 -388.61618 1.3430777e-05 1.2565142e-05 1.4077806e-05 1.3649385e-05 -388.61618 0 Loop time of 0.652128 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 = -388.600583733 -388.616184688 -388.616184688 Force two-norm initial, final = 0.986252 3.56047e-08 Force max component initial, final = 0.762851 1.68659e-08 Final line search alpha, max atom move = 1 1.68659e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52703 | 0.52703 | 0.52703 | 0.0 | 80.82 Neigh | 0.03947 | 0.03947 | 0.03947 | 0.0 | 6.05 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 3.34 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.13 Other | | 0.06277 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14112 Ave neighs/atom = 121.655 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892428 -388.62072 -388.62072 442.73466 527.24615 74.349374 726.60846 -388.62072 0 892500 -388.63517 -388.63517 9.401001 4.5023864 3.0471947 20.653422 -388.63517 0 892600 -388.63668 -388.63668 12.16269 14.857846 5.046321 16.583902 -388.63668 0 892700 -388.63669 -388.63669 0.018276301 -1.8955057 0.407749 1.5425856 -388.63669 0 892800 -388.63669 -388.63669 0.070631527 0.045488085 0.13282745 0.033579046 -388.63669 0 892900 -388.63669 -388.63669 0.0012879655 0.11462829 -0.0092964824 -0.10146791 -388.63669 0 893000 -388.63669 -388.63669 0.11903753 0.037249833 0.18903744 0.13082532 -388.63669 0 893100 -388.63669 -388.63669 -0.05861835 -0.097209581 -0.18041054 0.10176507 -388.63669 0 893200 -388.63669 -388.63669 -8.1102057e-05 0.00027995089 0.00027996721 -0.00080322427 -388.63669 0 893300 -388.63669 -388.63669 -0.00055064973 -0.00044881773 -0.00073564244 -0.00046748902 -388.63669 0 893337 -388.63669 -388.63669 6.7785435e-05 6.200137e-05 8.191396e-05 5.9440974e-05 -388.63669 0 Loop time of 0.577517 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 = -388.620718947 -388.636691488 -388.636691488 Force two-norm initial, final = 1.0934 1.42807e-07 Force max component initial, final = 0.870461 9.83443e-08 Final line search alpha, max atom move = 1 9.83443e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47364 | 0.47364 | 0.47364 | 0.0 | 82.01 Neigh | 0.02749 | 0.02749 | 0.02749 | 0.0 | 4.76 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 3.60 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.12 Other | | 0.05475 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 893337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893337 -388.66002 -388.66002 215.72512 248.66267 75.397306 323.11538 -388.66002 0 893400 -388.66172 -388.66172 1.5447739 -3.2217511 7.0402846 0.81578815 -388.66172 0 893500 -388.66193 -388.66193 10.226629 13.640613 11.626206 5.4130677 -388.66193 0 893600 -388.66194 -388.66194 1.0782456 1.2803136 1.2696482 0.68477503 -388.66194 0 893700 -388.66194 -388.66194 -1.4676221 -1.4768026 -1.3694206 -1.5566431 -388.66194 0 893800 -388.66194 -388.66194 -0.021168901 0.038931731 -0.040762585 -0.061675849 -388.66194 0 893900 -388.66194 -388.66194 -0.00081451498 0.0012570684 0.0070826834 -0.010783297 -388.66194 0 894000 -388.66194 -388.66194 0.010593452 0.012292212 0.0087234495 0.010764695 -388.66194 0 894100 -388.66194 -388.66194 2.031166e-06 -1.7392195e-05 -7.0828187e-06 3.0568511e-05 -388.66194 0 894200 -388.66194 -388.66194 7.039944e-08 -4.8382564e-07 6.0782168e-07 8.720228e-08 -388.66194 0 894300 -388.66194 -388.66194 1.5540176e-08 2.2914099e-08 -1.9326199e-09 2.563905e-08 -388.66194 0 894391 -388.66194 -388.66194 9.9096008e-10 3.0320712e-10 -6.5447777e-10 3.3241509e-09 -388.66194 0 Loop time of 0.715557 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 = -388.660024593 -388.661938638 -388.661938638 Force two-norm initial, final = 0.505329 5.37324e-12 Force max component initial, final = 0.387769 3.9898e-12 Final line search alpha, max atom move = 1 3.9898e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59133 | 0.59133 | 0.59133 | 0.0 | 82.64 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 3.99 Comm | 0.023262 | 0.023262 | 0.023262 | 0.0 | 3.25 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.13 Other | | 0.07129 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 894391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894391 -388.67777 -388.67777 146.79063 172.0509 51.8979 216.4231 -388.67777 0 894400 -388.6782 -388.6782 -21.993439 -57.639893 -56.035521 47.695097 -388.6782 0 894500 -388.67853 -388.67853 1.9244961 1.0753447 8.4377456 -3.7396019 -388.67853 0 894600 -388.67854 -388.67854 -1.53913 -0.5109338 -3.6198325 -0.48662356 -388.67854 0 894700 -388.67854 -388.67854 -0.74116502 -0.72047613 -0.18355839 -1.3194605 -388.67854 0 894800 -388.67854 -388.67854 -0.061477685 -0.040628814 -0.062943059 -0.080861183 -388.67854 0 894900 -388.67854 -388.67854 0.011998851 0.012211164 0.013146162 0.010639225 -388.67854 0 895000 -388.67854 -388.67854 -0.0020902836 -0.0054590342 -0.0020149669 0.0012031503 -388.67854 0 895100 -388.67854 -388.67854 -2.3000328e-05 0.00038461069 -0.0004549172 1.3055232e-06 -388.67854 0 895200 -388.67854 -388.67854 1.8775345e-06 -2.4146959e-06 5.0583653e-06 2.988934e-06 -388.67854 0 895280 -388.67854 -388.67854 1.4804167e-08 1.5140724e-08 1.6547301e-08 1.2724477e-08 -388.67854 0 Loop time of 0.569893 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 = -388.677767679 -388.678544901 -388.678544901 Force two-norm initial, final = 0.342705 3.61982e-11 Force max component initial, final = 0.259863 1.9876e-11 Final line search alpha, max atom move = 1 1.9876e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4635 | 0.4635 | 0.4635 | 0.0 | 81.33 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 5.69 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 3.34 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.12 Other | | 0.05406 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 895280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895280 -388.68288 -388.68288 39.3061 46.318966 13.961835 57.637498 -388.68288 0 895300 -388.68292 -388.68292 -1.96272 1.972452 -3.1072833 -4.7533288 -388.68292 0 895400 -388.68293 -388.68293 -1.6102868 -3.2446156 -2.0041099 0.41786506 -388.68293 0 895500 -388.68293 -388.68293 -0.99899048 -0.18950663 -1.7221228 -1.085342 -388.68293 0 895600 -388.68293 -388.68293 -0.67450911 0.019149316 -0.70034988 -1.3423267 -388.68293 0 895700 -388.68293 -388.68293 -0.04234608 -0.081849099 -0.035742709 -0.0094464305 -388.68293 0 895800 -388.68293 -388.68293 -0.028914217 -0.056214085 -0.019525998 -0.011002569 -388.68293 0 895826 -388.68293 -388.68293 -0.045968772 -0.04309178 -0.054351089 -0.040463446 -388.68293 0 Loop time of 0.351624 on 1 procs for 546 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 = -388.682877765 -388.682930839 -388.682930839 Force two-norm initial, final = 0.091669 0.000120102 Force max component initial, final = 0.069229 6.5288e-05 Final line search alpha, max atom move = 1 6.5288e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29924 | 0.29924 | 0.29924 | 0.0 | 85.10 Neigh | 0.0053871 | 0.0053871 | 0.0053871 | 0.0 | 1.53 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 3.13 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.13 Other | | 0.0354 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 895826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895826 -388.67412 -388.67412 -77.461883 -91.680003 -27.546834 -113.15881 -388.67412 0 895900 -388.67432 -388.67432 5.9067116 9.3816268 3.231892 5.1066162 -388.67432 0 896000 -388.67433 -388.67433 -0.25526262 -0.1948152 -0.53547957 -0.035493075 -388.67433 0 896100 -388.67433 -388.67433 -0.047975457 -0.052582054 -0.045466108 -0.045878208 -388.67433 0 896200 -388.67433 -388.67433 3.5331896e-05 -0.0013145253 0.0016857777 -0.0002652567 -388.67433 0 896221 -388.67433 -388.67433 4.3872892e-05 0.0028764949 0.0031240976 -0.0058689739 -388.67433 0 Loop time of 0.26279 on 1 procs for 395 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 = -388.674120651 -388.674326152 -388.674326152 Force two-norm initial, final = 0.180548 8.77548e-06 Force max component initial, final = 0.135928 7.04955e-06 Final line search alpha, max atom move = 1 7.04955e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21656 | 0.21656 | 0.21656 | 0.0 | 82.41 Neigh | 0.011769 | 0.011769 | 0.011769 | 0.0 | 4.48 Comm | 0.0085602 | 0.0085602 | 0.0085602 | 0.0 | 3.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.13 Other | | 0.02549 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 896221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896221 -388.65336 -388.65336 -160.01408 -190.73833 -57.367382 -231.93653 -388.65336 0 896300 -388.65429 -388.65429 14.502461 2.295636 22.136995 19.074753 -388.65429 0 896400 -388.65435 -388.65435 -0.13290063 -0.23676295 0.069226863 -0.2311658 -388.65435 0 896500 -388.65435 -388.65435 0.11828237 0.26254318 0.70762151 -0.61531757 -388.65435 0 896600 -388.65435 -388.65435 -0.00065709549 -0.0077119827 -0.0066519367 0.012392633 -388.65435 0 896620 -388.65435 -388.65435 0.00086613163 0.0059655866 -0.0018270385 -0.0015401533 -388.65435 0 Loop time of 0.263829 on 1 procs for 399 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 = -388.653355112 -388.654348048 -388.654348048 Force two-norm initial, final = 0.372295 1.01769e-05 Force max component initial, final = 0.278558 7.16303e-06 Final line search alpha, max atom move = 1 7.16303e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21288 | 0.21288 | 0.21288 | 0.0 | 80.69 Neigh | 0.016993 | 0.016993 | 0.016993 | 0.0 | 6.44 Comm | 0.0087373 | 0.0087373 | 0.0087373 | 0.0 | 3.31 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.14 Other | | 0.0248 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 896620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896620 -388.62539 -388.62539 -218.02503 -263.78777 -75.092726 -315.19459 -388.62539 0 896700 -388.62773 -388.62773 0.73691589 0.24535587 2.1131905 -0.14779865 -388.62773 0 896800 -388.62783 -388.62783 -1.5929356 -1.9606487 -1.2099433 -1.6082148 -388.62783 0 896900 -388.62784 -388.62784 -0.58803483 -1.9646739 -0.64428862 0.84485799 -388.62784 0 897000 -388.62784 -388.62784 0.020216246 0.098650937 0.043519149 -0.081521349 -388.62784 0 897100 -388.62784 -388.62784 0.020741655 0.029035689 0.030824134 0.002365142 -388.62784 0 897200 -388.62784 -388.62784 0.0058671669 0.00087058321 0.011844987 0.0048859306 -388.62784 0 897300 -388.62784 -388.62784 -0.00037106601 -0.00014206645 0.0012556263 -0.0022267579 -388.62784 0 897400 -388.62784 -388.62784 -4.1446933e-07 3.7790629e-07 8.8448185e-05 -9.00695e-05 -388.62784 0 897500 -388.62784 -388.62784 2.61205e-08 2.1715216e-08 2.831707e-08 2.8329216e-08 -388.62784 0 897600 -388.62784 -388.62784 1.5123084e-09 7.5325305e-09 4.8634939e-10 -3.4819546e-09 -388.62784 0 897633 -388.62784 -388.62784 2.0756866e-09 -8.9414012e-10 5.3848006e-09 1.7363994e-09 -388.62784 0 Loop time of 0.644586 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62539287 -388.62783589 -388.62783589 Force two-norm initial, final = 0.508704 1.13585e-11 Force max component initial, final = 0.378404 6.45944e-12 Final line search alpha, max atom move = 1 6.45944e-12 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53689 | 0.53689 | 0.53689 | 0.0 | 83.29 Neigh | 0.024037 | 0.024037 | 0.024037 | 0.0 | 3.73 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 3.18 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.06212 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14096 ave 14096 max 14096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14096 Ave neighs/atom = 121.517 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 : 897633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897633 -388.60281 -388.60281 -355.17104 -508.64735 -81.398336 -475.46744 -388.60281 0 897700 -388.60877 -388.60877 -69.450575 -83.139372 -9.1706118 -116.04174 -388.60877 0 897800 -388.60906 -388.60906 -0.83070753 -0.31079307 -2.2032619 0.021932413 -388.60906 0 897900 -388.60907 -388.60907 -0.69086761 -2.368949 -0.5164391 0.81278526 -388.60907 0 898000 -388.60907 -388.60907 3.9673791 5.0814637 3.604987 3.2156867 -388.60907 0 898100 -388.60907 -388.60907 0.29097434 1.0789955 -0.012671048 -0.19340143 -388.60907 0 898200 -388.60907 -388.60907 -0.026537173 -0.31521146 0.08888321 0.14671673 -388.60907 0 898300 -388.60907 -388.60907 0.2194893 0.44668404 0.13611171 0.075672156 -388.60907 0 898400 -388.60907 -388.60907 0.0078600438 0.036061431 0.052067219 -0.064548518 -388.60907 0 898500 -388.60907 -388.60907 -1.133632e-05 -0.00023301603 8.7670921e-05 0.00011133615 -388.60907 0 898584 -388.60907 -388.60907 -8.511866e-06 -8.9895407e-06 -1.1881874e-05 -4.6641827e-06 -388.60907 0 Loop time of 0.628938 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602810434 -388.609067689 -388.609067689 Force two-norm initial, final = 0.851367 7.94698e-08 Force max component initial, final = 0.610229 2.03837e-08 Final line search alpha, max atom move = 1 2.03837e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50906 | 0.50906 | 0.50906 | 0.0 | 80.94 Neigh | 0.039375 | 0.039375 | 0.039375 | 0.0 | 6.26 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 3.39 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.12 Other | | 0.0583 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 898584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898584 -388.59618 -388.59618 -362.80492 -391.08863 -129.39878 -567.92734 -388.59618 0 898600 -388.60675 -388.60675 76.284343 338.80052 -6.0403982 -103.9071 -388.60675 0 898700 -388.64198 -388.64198 -25.357989 -21.619539 -23.496672 -30.957755 -388.64198 0 898800 -388.64332 -388.64332 -1.2302788 -0.73179621 -1.8289805 -1.1300596 -388.64332 0 898900 -388.64344 -388.64344 -1.4829823 -1.0348038 -0.9608651 -2.4532781 -388.64344 0 899000 -388.64344 -388.64344 -0.77593311 -2.1557102 0.30568134 -0.47777051 -388.64344 0 899100 -388.64344 -388.64344 0.017290439 -0.11552058 0.017261015 0.15013088 -388.64344 0 899200 -388.64344 -388.64344 0.037729392 0.12892252 -0.041746309 0.026011969 -388.64344 0 899300 -388.64344 -388.64344 0.011860018 0.0039874083 0.018466588 0.013126059 -388.64344 0 899400 -388.64344 -388.64344 -0.00017273507 -0.00026148679 -0.00010303878 -0.00015367965 -388.64344 0 899500 -388.64344 -388.64344 -2.6064463e-06 1.1739661e-05 4.123492e-06 -2.3682492e-05 -388.64344 0 899600 -388.64344 -388.64344 -7.0732725e-09 -9.9023738e-09 4.8256571e-08 -5.9574014e-08 -388.64344 0 899700 -388.64344 -388.64344 -2.9833327e-09 -2.8656942e-09 -8.1570188e-09 2.0727149e-09 -388.64344 0 Loop time of 0.76038 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596175841 -388.643444367 -388.643444367 Force two-norm initial, final = 0.854834 1.1521e-11 Force max component initial, final = 0.680603 9.74167e-12 Final line search alpha, max atom move = 1 9.74167e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60742 | 0.60742 | 0.60742 | 0.0 | 79.88 Neigh | 0.055097 | 0.055097 | 0.055097 | 0.0 | 7.25 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 3.38 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.13 Other | | 0.07093 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899700 -388.69347 -388.69347 -487.4385 -410.95639 -231.27296 -820.08614 -388.69347 0 899800 -388.70821 -388.70821 3.5579827 9.6502874 7.7894296 -6.765769 -388.70821 0 899900 -388.70834 -388.70834 5.8876275 12.053655 -1.7440253 7.3532522 -388.70834 0 900000 -388.70834 -388.70834 -0.74053405 -2.0640617 0.21321713 -0.37075761 -388.70834 0 900100 -388.70835 -388.70835 -1.642968 -0.80374999 -2.7197133 -1.4054406 -388.70835 0 900200 -388.70835 -388.70835 -0.058431688 -0.071661638 -0.056153708 -0.047479718 -388.70835 0 900300 -388.70835 -388.70835 -0.033739423 -0.051082189 -0.011877815 -0.038258267 -388.70835 0 900400 -388.70835 -388.70835 -0.11788955 -0.1513785 -0.043039919 -0.15925024 -388.70835 0 900500 -388.70835 -388.70835 0.094251935 0.09556444 0.10398789 0.083203473 -388.70835 0 900600 -388.70835 -388.70835 0.00079991636 0.00099766807 0.0014008043 1.2767113e-06 -388.70835 0 900700 -388.70835 -388.70835 4.8012618e-06 5.0776024e-06 5.2779663e-06 4.0482166e-06 -388.70835 0 900720 -388.70835 -388.70835 -1.0231465e-06 2.3777579e-07 -1.8970549e-06 -1.4101604e-06 -388.70835 0 Loop time of 0.734757 on 1 procs for 1020 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.693468036 -388.708346527 -388.708346527 Force two-norm initial, final = 1.15776 3.31636e-09 Force max component initial, final = 0.979418 2.26272e-09 Final line search alpha, max atom move = 1 2.26272e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59677 | 0.59677 | 0.59677 | 0.0 | 81.22 Neigh | 0.04021 | 0.04021 | 0.04021 | 0.0 | 5.47 Comm | 0.02437 | 0.02437 | 0.02437 | 0.0 | 3.32 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.12 Other | | 0.07231 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 113 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 : 900720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900720 -388.78712 -388.78712 -382.89826 -336.43746 -170.56794 -641.68938 -388.78712 0 900800 -388.79847 -388.79847 -42.471632 -58.549928 -26.740779 -42.124188 -388.79847 0 900900 -388.79876 -388.79876 1.017193 0.81858498 0.86312519 1.3698689 -388.79876 0 901000 -388.79876 -388.79876 -0.11843829 -0.086104467 -0.076736474 -0.19247392 -388.79876 0 901100 -388.79876 -388.79876 -0.14684692 -0.13086608 -0.13753693 -0.17213776 -388.79876 0 901200 -388.79876 -388.79876 4.4372861e-05 0.00081855117 -0.0010944954 0.00040906283 -388.79876 0 901300 -388.79876 -388.79876 0.00012614641 0.00011513959 5.5100686e-05 0.00020819894 -388.79876 0 901400 -388.79876 -388.79876 1.577265e-06 3.0371451e-06 1.82161e-06 -1.2696024e-07 -388.79876 0 901500 -388.79876 -388.79876 6.9543471e-08 7.5117071e-08 4.9918933e-08 8.3594407e-08 -388.79876 0 901515 -388.79876 -388.79876 -1.3597421e-08 -1.0195675e-08 -1.1839694e-08 -1.8756896e-08 -388.79876 0 Loop time of 0.550683 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787124776 -388.798762703 -388.798762703 Force two-norm initial, final = 0.924848 3.16974e-11 Force max component initial, final = 0.765397 2.23741e-11 Final line search alpha, max atom move = 1 2.23741e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44159 | 0.44159 | 0.44159 | 0.0 | 80.19 Neigh | 0.037867 | 0.037867 | 0.037867 | 0.0 | 6.88 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 3.31 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.12 Other | | 0.05216 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901515 -388.89402 -388.89402 -286.12097 -188.16529 -100.17045 -570.02716 -388.89402 0 901600 -388.90486 -388.90486 11.956399 -13.642529 22.340492 27.171235 -388.90486 0 901700 -388.90525 -388.90525 7.3472754 16.034267 2.3529458 3.6546134 -388.90525 0 901800 -388.90527 -388.90527 -0.5460064 -0.95041598 -0.61888178 -0.068721434 -388.90527 0 901900 -388.90527 -388.90527 0.038942905 0.012728088 0.11247706 -0.0083764322 -388.90527 0 902000 -388.90527 -388.90527 -0.1591971 -0.24131683 -0.012463012 -0.22381144 -388.90527 0 902100 -388.90527 -388.90527 -0.062044546 -0.10379083 -0.045604575 -0.036738229 -388.90527 0 902200 -388.90527 -388.90527 -0.16430706 -0.096404742 -0.22046915 -0.17604729 -388.90527 0 902300 -388.90527 -388.90527 0.011573688 0.015146481 0.018029266 0.0015453172 -388.90527 0 902394 -388.90527 -388.90527 0.00043539512 0.0012228714 -0.010853206 0.01093652 -388.90527 0 Loop time of 0.633393 on 1 procs for 879 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 = -388.894022255 -388.905268112 -388.905268112 Force two-norm initial, final = 0.769554 1.85423e-05 Force max component initial, final = 0.679278 1.30367e-05 Final line search alpha, max atom move = 1 1.30367e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51036 | 0.51036 | 0.51036 | 0.0 | 80.58 Neigh | 0.040159 | 0.040159 | 0.040159 | 0.0 | 6.34 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 3.30 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.06106 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 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 : 902394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902394 -389.01601 -389.01601 -366.07538 -186.59466 -86.949546 -824.68192 -389.01601 0 902400 -389.02279 -389.02279 308.1696 273.34063 163.86174 487.30642 -389.02279 0 902500 -389.0286 -389.0286 1.4011522 -34.936556 22.053984 17.086028 -389.0286 0 902600 -389.02887 -389.02887 1.4342713 4.2527899 -4.5606104 4.6106344 -389.02887 0 902700 -389.02888 -389.02888 1.229198 -0.73171043 2.1207443 2.2985601 -389.02888 0 902800 -389.02888 -389.02888 0.071531902 -0.077153972 0.25782437 0.033925307 -389.02888 0 902900 -389.02888 -389.02888 0.12918244 0.097958596 0.29996581 -0.010377096 -389.02888 0 903000 -389.02888 -389.02888 0.10308226 0.12217999 0.13813875 0.048928027 -389.02888 0 903100 -389.02888 -389.02888 0.01064066 0.45967912 -0.24810399 -0.17965315 -389.02888 0 903200 -389.02888 -389.02888 0.0040002179 -0.040724751 0.070906891 -0.018181486 -389.02888 0 903286 -389.02888 -389.02888 -1.108275e-05 7.7012876e-05 -5.0472142e-05 -5.9788984e-05 -389.02888 0 Loop time of 0.657916 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01601001 -389.02887912 -389.02887912 Force two-norm initial, final = 1.05354 4.87668e-07 Force max component initial, final = 0.981804 1.49539e-07 Final line search alpha, max atom move = 1 1.49539e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 80.03 Neigh | 0.045273 | 0.045273 | 0.045273 | 0.0 | 6.88 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 3.34 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.13 Other | | 0.06312 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 137 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 : 903286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903286 -389.1555 -389.1555 -405.32199 -265.57234 -147.7519 -802.64173 -389.1555 0 903300 -389.16418 -389.16418 40.10851 -50.484739 14.306832 156.50344 -389.16418 0 903400 -389.16628 -389.16628 -24.545817 -22.031939 -2.4926605 -49.112851 -389.16628 0 903500 -389.16637 -389.16637 -1.3336053 -1.8256322 -1.2200313 -0.95515247 -389.16637 0 903600 -389.16637 -389.16637 -0.56911248 -0.39778828 -0.74929684 -0.56025232 -389.16637 0 903700 -389.16637 -389.16637 0.083216665 0.10620857 0.054446873 0.088994554 -389.16637 0 903800 -389.16637 -389.16637 0.00074359072 0.0012782489 0.00019912622 0.00075339705 -389.16637 0 903900 -389.16637 -389.16637 2.6458148e-06 5.109584e-06 9.0967786e-05 -8.8139926e-05 -389.16637 0 904000 -389.16637 -389.16637 -7.2883331e-07 -5.4887786e-06 3.2956951e-06 6.5835594e-09 -389.16637 0 904100 -389.16637 -389.16637 -2.4927889e-08 -1.7107479e-08 -5.4674248e-08 -3.0019384e-09 -389.16637 0 904141 -389.16637 -389.16637 -1.1968719e-08 -1.4359039e-08 -1.0178883e-08 -1.1368234e-08 -389.16637 0 Loop time of 0.70938 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 = -389.155501285 -389.166374818 -389.166374818 Force two-norm initial, final = 1.06916 2.77805e-11 Force max component initial, final = 0.954662 1.70639e-11 Final line search alpha, max atom move = 1 1.70639e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56736 | 0.56736 | 0.56736 | 0.0 | 79.98 Neigh | 0.046185 | 0.046185 | 0.046185 | 0.0 | 6.51 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 3.34 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.13 Other | | 0.07102 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904141 -389.29615 -389.29615 -263.9144 -76.143404 -62.907899 -652.69191 -389.29615 0 904200 -389.30343 -389.30343 24.108666 17.168443 31.709467 23.448087 -389.30343 0 904300 -389.3037 -389.3037 1.2207189 -0.26818409 0.57341442 3.3569263 -389.3037 0 904400 -389.3037 -389.3037 1.0739753 1.4276999 1.397428 0.39679818 -389.3037 0 904500 -389.3037 -389.3037 -0.23953168 -0.63726146 0.28906111 -0.37039467 -389.3037 0 904600 -389.3037 -389.3037 -0.067308067 -0.30974979 0.027214976 0.080610616 -389.3037 0 904700 -389.3037 -389.3037 -0.0053960526 -0.027768156 0.019334522 -0.0077545245 -389.3037 0 904800 -389.3037 -389.3037 0.0016571183 0.034122405 -0.027485001 -0.0016660496 -389.3037 0 904900 -389.3037 -389.3037 -0.00027490213 -0.0017164451 0.002021213 -0.0011294743 -389.3037 0 905000 -389.3037 -389.3037 -7.5177196e-06 -1.1293493e-06 1.3557013e-05 -3.4980823e-05 -389.3037 0 905100 -389.3037 -389.3037 6.3646594e-09 1.6301363e-08 -4.2183844e-08 4.4976459e-08 -389.3037 0 905200 -389.3037 -389.3037 8.2366694e-09 2.4473921e-08 2.1214516e-09 -1.8853648e-09 -389.3037 0 905217 -389.3037 -389.3037 -4.4537348e-09 -2.2215977e-09 -8.1269272e-09 -3.0126794e-09 -389.3037 0 Loop time of 0.755544 on 1 procs for 1076 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296149402 -389.303701412 -389.303701412 Force two-norm initial, final = 0.834744 1.21375e-11 Force max component initial, final = 0.775728 9.65455e-12 Final line search alpha, max atom move = 1 9.65455e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62631 | 0.62631 | 0.62631 | 0.0 | 82.89 Neigh | 0.030362 | 0.030362 | 0.030362 | 0.0 | 4.02 Comm | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.19 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.13 Other | | 0.07362 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905217 -389.42322 -389.42322 -150.89373 65.644037 -8.2341216 -510.0911 -389.42322 0 905300 -389.42831 -389.42831 -6.673199 1.2521794 -20.927752 -0.344024 -389.42831 0 905400 -389.42837 -389.42837 1.532116 1.4010041 1.8835329 1.311811 -389.42837 0 905500 -389.42837 -389.42837 -0.17090828 -0.4439339 -0.33417295 0.26538202 -389.42837 0 905600 -389.42837 -389.42837 0.0066817893 0.18162131 -0.10236866 -0.059207281 -389.42837 0 905700 -389.42837 -389.42837 -0.0073145465 -0.010929901 0.0020787396 -0.013092478 -389.42837 0 905800 -389.42837 -389.42837 -1.9493043e-05 0.00014314872 -0.00074100572 0.00053937787 -389.42837 0 905870 -389.42837 -389.42837 -8.4049657e-05 -9.2507529e-05 -7.8022989e-05 -8.1618453e-05 -389.42837 0 Loop time of 0.468477 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 = -389.423219019 -389.428374825 -389.428374825 Force two-norm initial, final = 0.656183 1.83944e-07 Force max component initial, final = 0.605956 1.09823e-07 Final line search alpha, max atom move = 1 1.09823e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 80.28 Neigh | 0.032406 | 0.032406 | 0.032406 | 0.0 | 6.92 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 3.32 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04375 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 905870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905870 -389.52727 -389.52727 -107.7845 96.770211 11.843789 -431.9675 -389.52727 0 905900 -389.53022 -389.53022 43.384294 38.121494 58.172462 33.858927 -389.53022 0 906000 -389.53034 -389.53034 -0.84420787 -0.88662302 -0.85802796 -0.78797262 -389.53034 0 906100 -389.53035 -389.53035 0.16942592 0.2045033 0.15469751 0.14907695 -389.53035 0 906200 -389.53035 -389.53035 0.076962225 -0.04857126 0.21332921 0.066128721 -389.53035 0 906300 -389.53035 -389.53035 -0.017710102 0.36342379 -0.21699991 -0.19955418 -389.53035 0 906339 -389.53035 -389.53035 -0.014675752 -0.028111907 -0.037018023 0.021102674 -389.53035 0 Loop time of 0.333042 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527269198 -389.530345257 -389.530345257 Force two-norm initial, final = 0.558902 6.24121e-05 Force max component initial, final = 0.512996 4.39559e-05 Final line search alpha, max atom move = 1 4.39559e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26939 | 0.26939 | 0.26939 | 0.0 | 80.89 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 6.22 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 3.27 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03155 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 906339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906339 -389.60007 -389.60007 -118.03116 31.173861 30.167208 -415.43456 -389.60007 0 906400 -389.60192 -389.60192 -19.231399 -18.626588 -19.774339 -19.29327 -389.60192 0 906500 -389.602 -389.602 -0.76509451 -0.37685983 -1.1705096 -0.74791412 -389.602 0 906600 -389.602 -389.602 -1.5495717 -0.67931739 -1.4174359 -2.5519617 -389.602 0 906700 -389.602 -389.602 -0.038453967 -0.0074883024 -0.041789953 -0.066083644 -389.602 0 906800 -389.602 -389.602 0.0050899014 0.0054663411 0.014260466 -0.0044571027 -389.602 0 906900 -389.602 -389.602 -0.031815506 -0.02702565 -0.041251849 -0.027169019 -389.602 0 907000 -389.602 -389.602 0.0023444954 0.0027101811 0.001999695 0.0023236103 -389.602 0 907059 -389.602 -389.602 -0.0073055132 -0.010555171 -0.004334053 -0.0070273153 -389.602 0 Loop time of 0.491106 on 1 procs for 720 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 = -389.600068648 -389.601996107 -389.601996107 Force two-norm initial, final = 0.512506 1.59273e-05 Force max component initial, final = 0.493286 1.25285e-05 Final line search alpha, max atom move = 1 1.25285e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39869 | 0.39869 | 0.39869 | 0.0 | 81.18 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 6.10 Comm | 0.016088 | 0.016088 | 0.016088 | 0.0 | 3.28 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.04568 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 907059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907059 -389.64209 -389.64209 -70.654101 -40.08358 39.466981 -211.34571 -389.64209 0 907100 -389.64252 -389.64252 15.705021 6.9105053 11.437831 28.766725 -389.64252 0 907200 -389.64254 -389.64254 -0.27448435 -0.24243648 -0.044483403 -0.53653316 -389.64254 0 907300 -389.64255 -389.64255 -0.05978616 -0.057566792 -0.080120902 -0.041670787 -389.64255 0 907400 -389.64255 -389.64255 -0.043623013 -0.075983036 -0.12790633 0.073020322 -389.64255 0 907431 -389.64255 -389.64255 0.022807853 0.02295992 0.023117279 0.022346358 -389.64255 0 Loop time of 0.253437 on 1 procs for 372 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 = -389.642088277 -389.642545269 -389.642545269 Force two-norm initial, final = 0.266281 5.46525e-05 Force max component initial, final = 0.250911 2.74393e-05 Final line search alpha, max atom move = 1 2.74393e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20202 | 0.20202 | 0.20202 | 0.0 | 79.71 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 7.59 Comm | 0.0084784 | 0.0084784 | 0.0084784 | 0.0 | 3.35 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.12 Other | | 0.02334 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 907431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907431 -389.65699 -389.65699 -18.368015 -53.323959 56.094115 -57.8742 -389.65699 0 907500 -389.65702 -389.65702 1.0733478 1.2450101 2.0737659 -0.098732714 -389.65702 0 907600 -389.65702 -389.65702 0.34853433 0.044823916 0.2642772 0.73650186 -389.65702 0 907700 -389.65702 -389.65702 0.18396022 -0.072600169 0.27431505 0.35016579 -389.65702 0 907800 -389.65702 -389.65702 0.047608248 -0.23203953 -0.087048548 0.46191282 -389.65702 0 907900 -389.65702 -389.65702 0.0094535558 0.016416147 0.0042675938 0.0076769263 -389.65702 0 908000 -389.65702 -389.65702 0.00016328171 0.00037979931 1.1224163e-05 9.8821658e-05 -389.65702 0 908100 -389.65702 -389.65702 9.8842041e-07 -8.6535269e-06 1.0622014e-05 9.9677454e-07 -389.65702 0 908200 -389.65702 -389.65702 4.81581e-09 -7.7094358e-09 3.9974138e-09 1.8159452e-08 -389.65702 0 908297 -389.65702 -389.65702 7.4819625e-09 6.9822985e-09 7.4738822e-09 7.9897069e-09 -389.65702 0 Loop time of 0.554704 on 1 procs for 866 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 = -389.656986575 -389.657020235 -389.657020235 Force two-norm initial, final = 0.115568 1.89377e-11 Force max component initial, final = 0.0687019 9.48487e-12 Final line search alpha, max atom move = 1 9.48487e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47844 | 0.47844 | 0.47844 | 0.0 | 86.25 Neigh | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.63 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 3.03 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.13 Other | | 0.05508 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 908297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908297 -389.65015 -389.65015 6.533809 -72.58484 66.442197 25.74407 -389.65015 0 908300 -389.65015 -389.65015 5.27522 3.3403377 6.0698881 6.4154343 -389.65015 0 908400 -389.65016 -389.65016 0.38009842 -0.30848935 0.83083052 0.6179541 -389.65016 0 908500 -389.65016 -389.65016 0.31534889 0.57813432 0.11043525 0.25747711 -389.65016 0 908600 -389.65016 -389.65016 0.15726866 0.089910609 0.31127667 0.070618695 -389.65016 0 908700 -389.65016 -389.65016 -0.00040933107 -0.011741868 0.021466801 -0.010952926 -389.65016 0 908749 -389.65016 -389.65016 -0.00028449026 -0.0014250583 0.00034419553 0.00022739201 -389.65016 0 Loop time of 0.304323 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650145151 -389.650158601 -389.650158601 Force two-norm initial, final = 0.12087 2.73393e-06 Force max component initial, final = 0.0861627 1.69184e-06 Final line search alpha, max atom move = 1 1.69184e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26275 | 0.26275 | 0.26275 | 0.0 | 86.34 Neigh | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.22 Comm | 0.009238 | 0.009238 | 0.009238 | 0.0 | 3.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.0312 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 908749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908749 -389.62875 -389.62875 16.663684 -99.121702 67.423014 81.689741 -389.62875 0 908800 -389.62881 -389.62881 -0.85343896 -0.8554193 -1.868985 0.16408746 -389.62881 0 908900 -389.62881 -389.62881 -0.051043681 0.0053745441 -0.26074676 0.10224117 -389.62881 0 909000 -389.62881 -389.62881 0.0014952073 -0.045853126 0.029457071 0.020881677 -389.62881 0 909100 -389.62881 -389.62881 -0.00045771608 -0.00047182353 -0.00047706926 -0.00042425545 -389.62881 0 909104 -389.62881 -389.62881 -4.2334959e-07 -2.7901767e-05 9.3856307e-06 1.7246088e-05 -389.62881 0 Loop time of 0.237902 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.628752024 -389.628812291 -389.628812291 Force two-norm initial, final = 0.172955 2.17201e-07 Force max component initial, final = 0.117665 4.34651e-08 Final line search alpha, max atom move = 0.5 2.17326e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20173 | 0.20173 | 0.20173 | 0.0 | 84.79 Neigh | 0.0048106 | 0.0048106 | 0.0048106 | 0.0 | 2.02 Comm | 0.0072839 | 0.0072839 | 0.0072839 | 0.0 | 3.06 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.13 Other | | 0.02369 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 909104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909104 -389.59957 -389.59957 -12.221732 -181.39209 45.46351 99.26338 -389.59957 0 909200 -389.59965 -389.59965 1.0706751 0.89746056 1.4972828 0.8172819 -389.59965 0 909300 -389.59965 -389.59965 0.59232691 0.79577043 0.44296697 0.53824331 -389.59965 0 909400 -389.59965 -389.59965 0.5585955 0.46261374 0.65557395 0.55759881 -389.59965 0 909500 -389.59965 -389.59965 -0.011330919 -0.010617194 -0.028961834 0.0055862712 -389.59965 0 909600 -389.59965 -389.59965 4.602346e-06 8.8310815e-06 0.00013453088 -0.00012955492 -389.59965 0 909700 -389.59965 -389.59965 5.1246317e-07 -2.9485295e-06 -4.5356476e-07 4.9394837e-06 -389.59965 0 909800 -389.59965 -389.59965 -1.7188528e-08 1.0684313e-07 -6.7874661e-08 -9.0534049e-08 -389.59965 0 909900 -389.59965 -389.59965 1.5832238e-08 4.7096726e-09 -5.2684764e-08 9.5471805e-08 -389.59965 0 910000 -389.59965 -389.59965 3.5357309e-09 3.5541261e-09 4.0037428e-09 3.0493239e-09 -389.59965 0 910005 -389.59965 -389.59965 -5.3482909e-09 -4.7291929e-09 -6.0841983e-09 -5.2314816e-09 -389.59965 0 Loop time of 0.600679 on 1 procs for 901 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 = -389.599565221 -389.599652861 -389.599652861 Force two-norm initial, final = 0.251769 1.16437e-11 Force max component initial, final = 0.215331 7.22196e-12 Final line search alpha, max atom move = 1 7.22196e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51319 | 0.51319 | 0.51319 | 0.0 | 85.43 Neigh | 0.008703 | 0.008703 | 0.008703 | 0.0 | 1.45 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 3.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.05939 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 910005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910005 -389.56763 -389.56763 -38.55368 -239.51038 10.159551 113.68979 -389.56763 0 910100 -389.56774 -389.56774 -0.34443173 -0.36526812 0.94081562 -1.6088427 -389.56774 0 910200 -389.56774 -389.56774 -0.16098358 -0.18564074 -0.11718018 -0.18012983 -389.56774 0 910273 -389.56774 -389.56774 -0.00030315651 -0.0015610038 -0.00032929462 0.00098082884 -389.56774 0 Loop time of 0.179205 on 1 procs for 268 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 = -389.567625488 -389.567737813 -389.567737813 Force two-norm initial, final = 0.315291 3.75176e-06 Force max component initial, final = 0.284321 1.85352e-06 Final line search alpha, max atom move = 1 1.85352e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14839 | 0.14839 | 0.14839 | 0.0 | 82.81 Neigh | 0.0073688 | 0.0073688 | 0.0073688 | 0.0 | 4.11 Comm | 0.0056298 | 0.0056298 | 0.0056298 | 0.0 | 3.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.13 Other | | 0.01755 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 910273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910273 -389.53478 -389.53478 -35.028454 -214.93628 -31.747568 141.59849 -389.53478 0 910300 -389.5349 -389.5349 8.2246216 10.733601 5.5127224 8.4275415 -389.5349 0 910400 -389.53492 -389.53492 -0.61945837 -1.0237428 -0.40692555 -0.42770679 -389.53492 0 910500 -389.53492 -389.53492 -0.024914139 -0.040383161 -0.025318796 -0.0090404601 -389.53492 0 910600 -389.53492 -389.53492 -0.027357001 -0.060204563 0.044479355 -0.066345795 -389.53492 0 910700 -389.53492 -389.53492 3.680863e-05 -0.00010273526 0.00059848866 -0.00038532751 -389.53492 0 910800 -389.53492 -389.53492 -0.0001344157 -0.00012628583 -0.00013578573 -0.00014117555 -389.53492 0 910900 -389.53492 -389.53492 1.3005033e-06 1.3817416e-06 1.366931e-06 1.1528372e-06 -389.53492 0 911000 -389.53492 -389.53492 -1.7605427e-08 -2.4003211e-08 -2.1664695e-08 -7.1483749e-09 -389.53492 0 911010 -389.53492 -389.53492 -2.4712061e-10 9.2419812e-10 5.5520223e-10 -2.2207622e-09 -389.53492 0 Loop time of 0.477716 on 1 procs for 737 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534778358 -389.534916982 -389.534916982 Force two-norm initial, final = 0.308371 4.18838e-12 Force max component initial, final = 0.255139 2.63544e-12 Final line search alpha, max atom move = 1 2.63544e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40969 | 0.40969 | 0.40969 | 0.0 | 85.76 Neigh | 0.0056417 | 0.0056417 | 0.0056417 | 0.0 | 1.18 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.13 Other | | 0.04658 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 911010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911010 -389.50371 -389.50371 16.922325 -62.878253 -59.275883 172.92111 -389.50371 0 911100 -389.50387 -389.50387 -11.780045 -13.385085 -8.09564 -13.85941 -389.50387 0 911200 -389.50387 -389.50387 -0.13599485 -0.39099023 -0.52419469 0.50720038 -389.50387 0 911300 -389.50387 -389.50387 -0.013691548 -0.0029414737 0.0092086005 -0.04734177 -389.50387 0 911400 -389.50387 -389.50387 0.008974956 -0.094946799 0.030320313 0.091551355 -389.50387 0 911500 -389.50387 -389.50387 7.1869118e-05 -0.00017666228 0.00076679082 -0.00037452118 -389.50387 0 911600 -389.50387 -389.50387 6.5243905e-05 5.3956293e-05 7.5393966e-05 6.6381455e-05 -389.50387 0 911700 -389.50387 -389.50387 4.2615474e-07 4.2023792e-07 3.947539e-07 4.6347239e-07 -389.50387 0 911773 -389.50387 -389.50387 8.8691285e-08 1.0448766e-07 1.0525443e-07 5.6331772e-08 -389.50387 0 Loop time of 0.550906 on 1 procs for 763 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 = -389.503707501 -389.503872666 -389.503872666 Force two-norm initial, final = 0.230714 2.29142e-10 Force max component initial, final = 0.205258 1.24957e-10 Final line search alpha, max atom move = 1 1.24957e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4624 | 0.4624 | 0.4624 | 0.0 | 83.93 Neigh | 0.015147 | 0.015147 | 0.015147 | 0.0 | 2.75 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.13 Other | | 0.05527 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911773 -389.47977 -389.47977 104.45559 174.88324 -47.386547 185.87006 -389.47977 0 911800 -389.47998 -389.47998 4.7829633 30.705269 -19.041558 2.6851788 -389.47998 0 911900 -389.48004 -389.48004 -2.9570437 -3.9827693 -1.1956295 -3.6927324 -389.48004 0 912000 -389.48004 -389.48004 -1.5190361 0.32488061 -2.4611433 -2.4208457 -389.48004 0 912100 -389.48004 -389.48004 -0.81234875 -0.035236475 -1.422117 -0.97969274 -389.48004 0 912200 -389.48004 -389.48004 0.018181725 -0.075094761 0.2921225 -0.16248256 -389.48004 0 912300 -389.48004 -389.48004 0.078918087 -0.047443126 0.099940735 0.18425665 -389.48004 0 912400 -389.48004 -389.48004 -0.037908447 -0.11519695 -0.029419989 0.030891597 -389.48004 0 912500 -389.48004 -389.48004 -0.004013929 0.098899272 -0.033000453 -0.077940606 -389.48004 0 912600 -389.48004 -389.48004 0.0011679935 0.0011715192 0.0010453039 0.0012871575 -389.48004 0 912700 -389.48004 -389.48004 -3.1198649e-05 -1.4510374e-05 4.5154544e-05 -0.00012424012 -389.48004 0 912800 -389.48004 -389.48004 -4.5637394e-09 2.8286824e-07 -5.2424222e-07 2.2768276e-07 -389.48004 0 912900 -389.48004 -389.48004 -1.1787847e-09 -2.6474437e-09 -2.1843823e-09 1.295472e-09 -389.48004 0 912963 -389.48004 -389.48004 -4.0961552e-10 -7.6715015e-09 -1.3959698e-09 7.8386247e-09 -389.48004 0 Loop time of 0.813466 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479767632 -389.480043192 -389.480043192 Force two-norm initial, final = 0.30981 1.3701e-11 Force max component initial, final = 0.220635 9.30462e-12 Final line search alpha, max atom move = 1 9.30462e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68986 | 0.68986 | 0.68986 | 0.0 | 84.80 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 2.01 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 3.10 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.13 Other | | 0.08077 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 912963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912963 -389.46472 -389.46472 29.873849 28.726556 -44.095786 104.99078 -389.46472 0 913000 -389.46478 -389.46478 2.3639816 0.91833185 1.1125974 5.0610154 -389.46478 0 913100 -389.46478 -389.46478 1.338485 1.630327 2.5205843 -0.13545638 -389.46478 0 913200 -389.46479 -389.46479 0.52876638 1.6463126 0.52722375 -0.58723719 -389.46479 0 913300 -389.46479 -389.46479 0.82518155 0.8747506 1.7127274 -0.11193332 -389.46479 0 913400 -389.46479 -389.46479 -0.23847645 -0.31853019 -0.076786539 -0.32011263 -389.46479 0 913500 -389.46479 -389.46479 -0.13772302 -0.21819436 0.0076455347 -0.20262025 -389.46479 0 913600 -389.46479 -389.46479 0.013795416 0.049145351 -0.022157697 0.014398593 -389.46479 0 913700 -389.46479 -389.46479 -7.9158229e-06 -0.00027633238 0.00032826228 -7.567737e-05 -389.46479 0 913800 -389.46479 -389.46479 -4.6124873e-06 -3.9429415e-05 -6.9769215e-06 3.2568875e-05 -389.46479 0 913849 -389.46479 -389.46479 3.7709588e-08 -1.5291632e-08 5.5636823e-08 7.2783573e-08 -389.46479 0 Loop time of 0.619959 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464717332 -389.464788483 -389.464788483 Force two-norm initial, final = 0.140171 2.2261e-10 Force max component initial, final = 0.124648 8.64041e-11 Final line search alpha, max atom move = 1 8.64041e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5299 | 0.5299 | 0.5299 | 0.0 | 85.47 Neigh | 0.0061877 | 0.0061877 | 0.0061877 | 0.0 | 1.00 Comm | 0.019208 | 0.019208 | 0.019208 | 0.0 | 3.10 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.13 Other | | 0.06371 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 913849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913849 -389.44909 -389.44909 42.183548 18.6805 -10.478064 118.34821 -389.44909 0 913900 -389.44917 -389.44917 -0.27224128 0.08623895 -0.54589605 -0.35706675 -389.44917 0 914000 -389.44917 -389.44917 0.74447228 1.2576586 -0.074504312 1.0502625 -389.44917 0 914100 -389.44917 -389.44917 -0.18097238 -0.12530863 -0.30143045 -0.11617805 -389.44917 0 914200 -389.44917 -389.44917 0.080695767 0.25640222 -0.045634021 0.0313191 -389.44917 0 914300 -389.44917 -389.44917 -0.00055926879 -0.0062028833 -0.0038006944 0.0083257714 -389.44917 0 914330 -389.44917 -389.44917 -0.00023272997 -0.0017160326 0.00055674924 0.00046109348 -389.44917 0 Loop time of 0.351391 on 1 procs for 481 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 = -389.449087558 -389.449174572 -389.449174572 Force two-norm initial, final = 0.143781 6.41644e-06 Force max component initial, final = 0.140514 2.03757e-06 Final line search alpha, max atom move = 1 2.03757e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28855 | 0.28855 | 0.28855 | 0.0 | 82.12 Neigh | 0.015863 | 0.015863 | 0.015863 | 0.0 | 4.51 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 3.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03497 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 914330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914330 -389.43573 -389.43573 -34.804304 -171.73883 0.75136437 66.574549 -389.43573 0 914400 -389.43579 -389.43579 -1.7573047 2.1443612 -5.1257787 -2.2904967 -389.43579 0 914500 -389.43579 -389.43579 -0.04889868 -0.070615885 -0.0007495064 -0.075330649 -389.43579 0 914600 -389.43579 -389.43579 -0.00013395005 -0.00083657808 0.0016190167 -0.0011842888 -389.43579 0 914700 -389.43579 -389.43579 0.00021926282 -0.00037254861 0.00089499687 0.00013534019 -389.43579 0 914800 -389.43579 -389.43579 -8.1184151e-08 1.0914731e-06 1.9149232e-07 -1.5265179e-06 -389.43579 0 914894 -389.43579 -389.43579 -2.367777e-09 -4.6527544e-09 -1.5207924e-09 -9.2978415e-10 -389.43579 0 Loop time of 0.408628 on 1 procs for 564 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 = -389.435734412 -389.435789266 -389.435789266 Force two-norm initial, final = 0.218881 9.58594e-12 Force max component initial, final = 0.203918 5.52564e-12 Final line search alpha, max atom move = 1 5.52564e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34768 | 0.34768 | 0.34768 | 0.0 | 85.08 Neigh | 0.0058632 | 0.0058632 | 0.0058632 | 0.0 | 1.43 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.11 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.12 Other | | 0.04178 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 914894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914894 -389.43308 -389.43308 -7.5162995 -112.44427 29.098132 60.79724 -389.43308 0 914900 -389.4331 -389.4331 -17.997132 -20.946594 -15.44932 -17.595482 -389.4331 0 915000 -389.43312 -389.43312 -0.67882442 -0.87137592 -0.6455293 -0.51956803 -389.43312 0 915100 -389.43312 -389.43312 0.24040268 0.17816069 0.2820019 0.26104546 -389.43312 0 915200 -389.43312 -389.43312 0.036457595 0.04004159 0.03213874 0.037192455 -389.43312 0 915300 -389.43312 -389.43312 -0.0027761248 -0.0015732382 -0.0018136967 -0.0049414395 -389.43312 0 915400 -389.43312 -389.43312 -0.00058409159 -0.00039949774 -0.0019584057 0.00060562872 -389.43312 0 915500 -389.43312 -389.43312 1.336165e-05 -7.7342732e-06 -1.8761184e-05 6.6580407e-05 -389.43312 0 915514 -389.43312 -389.43312 5.2568683e-07 5.3086852e-06 -1.2121066e-07 -3.610414e-06 -389.43312 0 Loop time of 0.424263 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433079075 -389.433117726 -389.433117726 Force two-norm initial, final = 0.15585 2.43695e-08 Force max component initial, final = 0.133511 6.30435e-09 Final line search alpha, max atom move = 1 6.30435e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36427 | 0.36427 | 0.36427 | 0.0 | 85.86 Neigh | 0.0035546 | 0.0035546 | 0.0035546 | 0.0 | 0.84 Comm | 0.012974 | 0.012974 | 0.012974 | 0.0 | 3.06 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.04281 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 915514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915514 -389.43674 -389.43674 88.395332 92.910028 48.804478 123.47149 -389.43674 0 915600 -389.43688 -389.43688 -1.3461957 -1.9687868 -1.486091 -0.5837093 -389.43688 0 915700 -389.43689 -389.43689 -0.21975649 -0.22426086 -0.10103682 -0.33397179 -389.43689 0 915800 -389.43689 -389.43689 -0.11397422 -0.04283779 -0.18551739 -0.11356746 -389.43689 0 915900 -389.43689 -389.43689 -0.00087824955 -0.012605793 0.0049169128 0.0050541319 -389.43689 0 916000 -389.43689 -389.43689 -0.0012890297 -0.0016302639 -0.00071980243 -0.0015170228 -389.43689 0 916100 -389.43689 -389.43689 -5.2503062e-07 1.2160427e-06 -1.5712088e-06 -1.2199257e-06 -389.43689 0 916200 -389.43689 -389.43689 -1.9517862e-07 -2.3611944e-07 -1.5469624e-07 -1.9472019e-07 -389.43689 0 916300 -389.43689 -389.43689 7.8698698e-08 7.5235819e-08 3.8442806e-08 1.2241747e-07 -389.43689 0 916371 -389.43689 -389.43689 3.484533e-10 -5.0945289e-10 -3.5796471e-09 5.1344599e-09 -389.43689 0 Loop time of 0.648465 on 1 procs for 857 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 = -389.436743098 -389.436886936 -389.436886936 Force two-norm initial, final = 0.193426 7.63842e-12 Force max component initial, final = 0.146607 6.09654e-12 Final line search alpha, max atom move = 1 6.09654e-12 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54571 | 0.54571 | 0.54571 | 0.0 | 84.15 Neigh | 0.014018 | 0.014018 | 0.014018 | 0.0 | 2.16 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 3.15 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.13 Other | | 0.06732 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 916371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916371 -389.44309 -389.44309 150.04997 215.60966 30.195456 204.3448 -389.44309 0 916400 -389.44342 -389.44342 3.5012074 1.5111261 1.5420749 7.4504213 -389.44342 0 916500 -389.44357 -389.44357 -3.9023545 2.7936228 -3.4407462 -11.05994 -389.44357 0 916600 -389.44357 -389.44357 -2.0762424 -1.9389847 -1.912713 -2.3770295 -389.44357 0 916700 -389.44357 -389.44357 -2.8445704 -0.77760462 -2.6150399 -5.1410667 -389.44357 0 916800 -389.44357 -389.44357 0.0021978758 -0.049712014 0.0018157358 0.054489905 -389.44357 0 916900 -389.44357 -389.44357 -5.0066302e-05 -8.4079188e-05 -5.0896021e-05 -1.5223697e-05 -389.44357 0 917000 -389.44357 -389.44357 -1.5598875e-06 9.1090935e-07 -2.0288691e-06 -3.5617027e-06 -389.44357 0 917059 -389.44357 -389.44357 1.733816e-08 -2.2455339e-07 4.439234e-07 -1.6735553e-07 -389.44357 0 Loop time of 0.535786 on 1 procs for 688 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443088907 -389.443571122 -389.443571122 Force two-norm initial, final = 0.356246 3.01284e-09 Force max component initial, final = 0.256049 8.41785e-10 Final line search alpha, max atom move = 1 8.41785e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44763 | 0.44763 | 0.44763 | 0.0 | 83.55 Neigh | 0.018908 | 0.018908 | 0.018908 | 0.0 | 3.53 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.04 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.13 Other | | 0.05213 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 917059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917059 -389.45206 -389.45206 149.79435 195.15542 2.088369 252.13926 -389.45206 0 917100 -389.45267 -389.45267 -2.8853935 -1.1549475 -4.1234113 -3.3778218 -389.45267 0 917200 -389.45277 -389.45277 16.437364 17.93659 20.013193 11.362308 -389.45277 0 917300 -389.45277 -389.45277 0.23111846 0.21349897 0.27852844 0.20132796 -389.45277 0 917379 -389.45277 -389.45277 -0.011129372 -0.0043088804 0.0074555616 -0.036534796 -389.45277 0 Loop time of 0.526557 on 1 procs for 320 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 = -389.452056779 -389.45277094 -389.45277094 Force two-norm initial, final = 0.380375 6.74396e-05 Force max component initial, final = 0.29952 4.33964e-05 Final line search alpha, max atom move = 1 4.33964e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39791 | 0.39791 | 0.39791 | 0.0 | 75.57 Neigh | 0.046518 | 0.046518 | 0.046518 | 0.0 | 8.83 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 6.05 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.06 Other | | 0.0499 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 917379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917379 -389.46185 -389.46185 153.89272 121.66516 8.112021 331.90098 -389.46185 0 917400 -389.46249 -389.46249 -7.9261274 -39.138692 -22.49317 37.85348 -389.46249 0 917500 -389.46276 -389.46276 -7.2201827 -6.6042652 -8.7593772 -6.2969055 -389.46276 0 917600 -389.46278 -389.46278 0.1923161 0.40230747 0.32555111 -0.15091029 -389.46278 0 917700 -389.46278 -389.46278 0.18949533 0.18341975 0.21534725 0.16971899 -389.46278 0 917800 -389.46278 -389.46278 -0.035599495 -0.043216952 -0.034415274 -0.02916626 -389.46278 0 917900 -389.46278 -389.46278 0.00029703422 0.0002983765 0.00027428625 0.00031843992 -389.46278 0 918000 -389.46278 -389.46278 -4.6215632e-05 -4.7806097e-05 -5.1779657e-05 -3.9061141e-05 -389.46278 0 918007 -389.46278 -389.46278 -3.8703585e-06 -6.9854869e-05 -4.8613203e-06 6.3105114e-05 -389.46278 0 Loop time of 0.717094 on 1 procs for 628 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 = -389.461850303 -389.462778025 -389.462778025 Force two-norm initial, final = 0.422019 1.13102e-07 Force max component initial, final = 0.394399 8.30371e-08 Final line search alpha, max atom move = 1 8.30371e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47573 | 0.47573 | 0.47573 | 0.0 | 66.34 Neigh | 0.090432 | 0.090432 | 0.090432 | 0.0 | 12.61 Comm | 0.046057 | 0.046057 | 0.046057 | 0.0 | 6.42 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.08 Other | | 0.1041 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 918007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918007 -389.47053 -389.47053 192.71471 89.733845 34.71512 453.69515 -389.47053 0 918100 -389.47202 -389.47202 28.726205 53.061038 -0.49827937 33.615855 -389.47202 0 918200 -389.47205 -389.47205 0.21910639 -0.95015065 0.57506482 1.032405 -389.47205 0 918300 -389.47205 -389.47205 0.039857772 0.081285573 -0.016360851 0.054648596 -389.47205 0 918400 -389.47205 -389.47205 -0.002235065 0.087357951 -0.06979387 -0.024269275 -389.47205 0 918500 -389.47205 -389.47205 -0.00034417219 -0.00038524021 -0.00047204413 -0.00017523224 -389.47205 0 918551 -389.47205 -389.47205 2.6422557e-06 5.086966e-05 -5.0565556e-05 7.6226623e-06 -389.47205 0 Loop time of 0.414426 on 1 procs for 544 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 = -389.470531914 -389.472051194 -389.472051194 Force two-norm initial, final = 0.553836 1.62974e-07 Force max component initial, final = 0.539316 6.04947e-08 Final line search alpha, max atom move = 1 6.04947e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33039 | 0.33039 | 0.33039 | 0.0 | 79.72 Neigh | 0.028246 | 0.028246 | 0.028246 | 0.0 | 6.82 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 3.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.13 Other | | 0.04101 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 918551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918551 -389.47141 -389.47141 -8.6830083 -35.998321 30.120703 -20.171408 -389.47141 0 918600 -389.47141 -389.47141 0.089799817 -0.34673738 0.60970974 0.0064270886 -389.47141 0 918700 -389.47141 -389.47141 0.030997276 0.058898948 -0.014309075 0.048401955 -389.47141 0 918754 -389.47141 -389.47141 0.014123432 0.018765634 0.013249589 0.010355075 -389.47141 0 Loop time of 0.11704 on 1 procs for 203 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 = -389.471409769 -389.471413822 -389.471413822 Force two-norm initial, final = 0.0607937 5.64396e-05 Force max component initial, final = 0.0428071 2.23157e-05 Final line search alpha, max atom move = 1 2.23157e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10189 | 0.10189 | 0.10189 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035429 | 0.0035429 | 0.0035429 | 0.0 | 3.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.13 Other | | 0.01142 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 918754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918754 -389.45522 -389.45522 -173.7922 -131.74121 15.079998 -404.7154 -389.45522 0 918800 -389.45617 -389.45617 -15.473103 14.616388 -42.509459 -18.526237 -389.45617 0 918900 -389.45628 -389.45628 -4.3027298 2.6560989 -14.619485 -0.94480349 -389.45628 0 919000 -389.45629 -389.45629 0.39332238 -0.077551522 0.68325017 0.57426849 -389.45629 0 919100 -389.45629 -389.45629 0.18044396 0.23135982 0.00073263728 0.30923942 -389.45629 0 919200 -389.45629 -389.45629 -0.19248503 -0.17686319 -0.20288764 -0.19770426 -389.45629 0 919300 -389.45629 -389.45629 -0.045904255 -0.12543654 -0.052584722 0.040308498 -389.45629 0 919400 -389.45629 -389.45629 -0.099362821 -0.092673359 -0.10864419 -0.09677091 -389.45629 0 919500 -389.45629 -389.45629 -0.0047095002 -0.0065310957 0.027083202 -0.034680607 -389.45629 0 919600 -389.45629 -389.45629 0.00099312972 -0.0029462407 -0.0026292068 0.0085548367 -389.45629 0 919700 -389.45629 -389.45629 0.0016482517 0.0022290076 0.00021215526 0.0025035922 -389.45629 0 919800 -389.45629 -389.45629 0.0011540698 0.0010842553 0.0012866039 0.0010913501 -389.45629 0 919900 -389.45629 -389.45629 8.4886471e-08 -4.7056377e-07 -1.3440576e-06 2.0692808e-06 -389.45629 0 920000 -389.45629 -389.45629 -5.6584951e-10 9.9815811e-10 -1.8308813e-09 -8.6482539e-10 -389.45629 0 920090 -389.45629 -389.45629 -3.9854088e-09 -7.7875175e-09 2.4722139e-10 -4.4159302e-09 -389.45629 0 Loop time of 0.953756 on 1 procs for 1336 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 = -389.455223303 -389.456287682 -389.456287682 Force two-norm initial, final = 0.508454 1.38012e-11 Force max component initial, final = 0.481257 9.25697e-12 Final line search alpha, max atom move = 1 9.25697e-12 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81224 | 0.81224 | 0.81224 | 0.0 | 85.16 Neigh | 0.022586 | 0.022586 | 0.022586 | 0.0 | 2.37 Comm | 0.028317 | 0.028317 | 0.028317 | 0.0 | 2.97 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.13 Other | | 0.08919 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 920090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920090 -389.42412 -389.42412 -125.17832 -132.89579 22.641482 -265.28065 -389.42412 0 920100 -389.4243 -389.4243 -32.803051 -34.872728 -33.095163 -30.441263 -389.4243 0 920200 -389.42462 -389.42462 3.5191384 -3.7101229 3.2895181 10.97802 -389.42462 0 920300 -389.42462 -389.42462 1.2368956 1.1895718 0.75268528 1.7684298 -389.42462 0 920400 -389.42462 -389.42462 0.36659766 -0.34006325 0.63821466 0.80164156 -389.42462 0 920500 -389.42462 -389.42462 0.080143089 0.10399752 0.085568677 0.050863066 -389.42462 0 920600 -389.42462 -389.42462 0.002650684 -0.0013696646 0.0061137934 0.0032079232 -389.42462 0 920700 -389.42462 -389.42462 5.6964004e-05 -3.3645898e-05 9.3003964e-05 0.00011153394 -389.42462 0 920800 -389.42462 -389.42462 -3.1084985e-05 -2.9726335e-05 -3.6385744e-05 -2.7142875e-05 -389.42462 0 920900 -389.42462 -389.42462 -1.0351357e-08 -2.6409907e-08 -1.1206561e-08 6.5623975e-09 -389.42462 0 921000 -389.42462 -389.42462 7.337861e-09 -1.8607914e-08 2.180587e-08 1.8815627e-08 -389.42462 0 921100 -389.42462 -389.42462 2.358483e-08 2.0361546e-08 4.9719733e-08 6.7321178e-10 -389.42462 0 921124 -389.42462 -389.42462 4.435492e-09 9.2272508e-09 5.404168e-09 -1.3249429e-09 -389.42462 0 Loop time of 0.782363 on 1 procs for 1034 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 = -389.424122971 -389.424622321 -389.424622321 Force two-norm initial, final = 0.355684 2.14809e-11 Force max component initial, final = 0.315343 1.0966e-11 Final line search alpha, max atom move = 1 1.0966e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65991 | 0.65991 | 0.65991 | 0.0 | 84.35 Neigh | 0.028817 | 0.028817 | 0.028817 | 0.0 | 3.68 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 2.96 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.12 Other | | 0.06938 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921124 -389.36851 -389.36851 -23.084827 -108.64672 19.332755 20.059481 -389.36851 0 921200 -389.36903 -389.36903 -0.85933351 -1.3843288 -0.64103654 -0.55263514 -389.36903 0 921300 -389.36903 -389.36903 -1.0231439 -0.92570582 -1.0834598 -1.060266 -389.36903 0 921400 -389.36903 -389.36903 -0.26924093 -0.1234583 -0.34453572 -0.33972877 -389.36903 0 921500 -389.36903 -389.36903 0.0041744676 -0.11026831 0.32029038 -0.19749867 -389.36903 0 921600 -389.36903 -389.36903 0.0033390865 0.003629557 0.0028473457 0.0035403567 -389.36903 0 921700 -389.36903 -389.36903 -1.0334101e-06 -3.4611946e-06 1.6520709e-05 -1.6159745e-05 -389.36903 0 921800 -389.36903 -389.36903 3.0190385e-06 -3.8455613e-06 -2.6847638e-06 1.5587441e-05 -389.36903 0 921900 -389.36903 -389.36903 8.3704518e-07 9.5456638e-07 7.7547229e-07 7.8109686e-07 -389.36903 0 921944 -389.36903 -389.36903 1.9318161e-08 2.2269293e-08 2.6441542e-08 9.2436492e-09 -389.36903 0 Loop time of 0.691222 on 1 procs for 820 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 = -389.368507079 -389.36903489 -389.36903489 Force two-norm initial, final = 0.16034 4.38269e-11 Force max component initial, final = 0.129118 3.14204e-11 Final line search alpha, max atom move = 1 3.14204e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61149 | 0.61149 | 0.61149 | 0.0 | 88.47 Neigh | 0.0039365 | 0.0039365 | 0.0039365 | 0.0 | 0.57 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 2.50 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.11 Other | | 0.05758 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 921944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921944 -389.28589 -389.28589 105.14435 -24.435252 15.631509 324.2368 -389.28589 0 922000 -389.28824 -389.28824 -7.2556847 0.80621857 -14.42496 -8.1483128 -389.28824 0 922100 -389.28827 -389.28827 0.1514752 0.16316952 0.13913669 0.15211938 -389.28827 0 922200 -389.28827 -389.28827 0.13304052 0.14102059 0.13408062 0.12402034 -389.28827 0 922300 -389.28827 -389.28827 0.11048374 0.15590875 0.069264834 0.10627765 -389.28827 0 922400 -389.28827 -389.28827 0.0017663369 0.001998731 0.00074557765 0.0025547019 -389.28827 0 922500 -389.28827 -389.28827 -0.00059715025 -0.0010958298 0.00059728434 -0.0012929053 -389.28827 0 922600 -389.28827 -389.28827 -0.00029640215 0.00097027807 -0.0021482825 0.00028879795 -389.28827 0 922644 -389.28827 -389.28827 0.00056214353 0.00036414157 0.0008269919 0.00049529712 -389.28827 0 Loop time of 0.638033 on 1 procs for 700 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285887041 -389.288268844 -389.288268844 Force two-norm initial, final = 0.42769 1.25417e-06 Force max component initial, final = 0.385332 9.82892e-07 Final line search alpha, max atom move = 1 9.82892e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51562 | 0.51562 | 0.51562 | 0.0 | 80.81 Neigh | 0.035121 | 0.035121 | 0.035121 | 0.0 | 5.50 Comm | 0.040365 | 0.040365 | 0.040365 | 0.0 | 6.33 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.04616 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 60 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 : 922644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922644 -389.18264 -389.18264 207.33409 65.149918 25.41283 531.43951 -389.18264 0 922700 -389.18713 -389.18713 0.98407933 2.1787533 0.73254776 0.040936917 -389.18713 0 922800 -389.1872 -389.1872 -0.4910032 1.4100078 0.70854051 -3.5915579 -389.1872 0 922900 -389.1872 -389.1872 0.44963124 0.34101498 1.2492723 -0.24139361 -389.1872 0 923000 -389.1872 -389.1872 0.80731641 0.60651507 0.75428743 1.0611467 -389.1872 0 923100 -389.1872 -389.1872 0.078951096 0.046475715 0.054015656 0.13636192 -389.1872 0 923200 -389.1872 -389.1872 0.13576308 0.048008081 0.34454091 0.014740262 -389.1872 0 923300 -389.1872 -389.1872 0.16621805 0.25440042 0.077209541 0.1670442 -389.1872 0 923400 -389.1872 -389.1872 -0.026984322 0.080527667 -0.01008163 -0.151399 -389.1872 0 923500 -389.1872 -389.1872 0.00071124318 0.0014213866 0.0046529184 -0.0039405755 -389.1872 0 923600 -389.1872 -389.1872 0.0011528393 0.0010890646 0.0012467665 0.0011226869 -389.1872 0 923700 -389.1872 -389.1872 -1.2964913e-06 -6.9475796e-07 -2.5551218e-06 -6.3959425e-07 -389.1872 0 923800 -389.1872 -389.1872 -2.2576572e-08 -1.1169554e-07 -1.1487517e-07 1.5884099e-07 -389.1872 0 923900 -389.1872 -389.1872 3.5965413e-08 1.5980474e-08 2.9717483e-08 6.2198282e-08 -389.1872 0 924000 -389.1872 -389.1872 -1.1065342e-10 2.8901673e-10 5.3231768e-10 -1.1532947e-09 -389.1872 0 924021 -389.1872 -389.1872 3.5346753e-09 1.9298413e-09 3.1258314e-09 5.5483531e-09 -389.1872 0 Loop time of 1.14259 on 1 procs for 1377 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 = -389.182640467 -389.187201283 -389.187201283 Force two-norm initial, final = 0.684798 8.15017e-12 Force max component initial, final = 0.631666 6.5941e-12 Final line search alpha, max atom move = 1 6.5941e-12 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90628 | 0.90628 | 0.90628 | 0.0 | 79.32 Neigh | 0.097385 | 0.097385 | 0.097385 | 0.0 | 8.52 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 2.69 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.12 Other | | 0.1066 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924021 -389.06859 -389.06859 343.70937 216.35487 86.904462 727.86879 -389.06859 0 924100 -389.07567 -389.07567 5.2309783 5.3791488 5.3599543 4.9538318 -389.07567 0 924200 -389.07575 -389.07575 -0.11361462 -0.076351552 -0.092734818 -0.17175747 -389.07575 0 924300 -389.07575 -389.07575 0.019829422 0.024638538 0.049373148 -0.01452342 -389.07575 0 924400 -389.07575 -389.07575 0.13345678 0.12820287 0.13862076 0.13354671 -389.07575 0 924500 -389.07575 -389.07575 0.0025040236 0.0041335034 -0.0042318736 0.007610441 -389.07575 0 924600 -389.07575 -389.07575 0.0001489362 8.7509546e-05 0.00043145524 -7.2156176e-05 -389.07575 0 924700 -389.07575 -389.07575 1.4405576e-06 4.0073317e-06 1.8220661e-06 -1.5077249e-06 -389.07575 0 924800 -389.07575 -389.07575 5.4959609e-07 5.2504525e-07 5.3224818e-07 5.9149483e-07 -389.07575 0 924900 -389.07575 -389.07575 -5.3492926e-09 -8.882402e-09 -2.6205255e-09 -4.5449502e-09 -389.07575 0 924935 -389.07575 -389.07575 4.8642574e-09 1.4411178e-08 -3.6356895e-09 3.8172838e-09 -389.07575 0 Loop time of 0.743301 on 1 procs for 914 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 = -389.068591764 -389.075754905 -389.075754905 Force two-norm initial, final = 0.959988 2.13969e-11 Force max component initial, final = 0.865377 1.71426e-11 Final line search alpha, max atom move = 1 1.71426e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60678 | 0.60678 | 0.60678 | 0.0 | 81.63 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 5.22 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.91 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.11 Other | | 0.07508 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924935 -388.95547 -388.95547 487.1069 402.45643 173.20708 885.65717 -388.95547 0 925000 -388.96508 -388.96508 -4.3562123 -3.9186123 -2.8800476 -6.2699769 -388.96508 0 925100 -388.96528 -388.96528 5.3904615 3.6290568 10.816713 1.725615 -388.96528 0 925200 -388.96528 -388.96528 0.06167606 0.41068352 -0.064630095 -0.16102524 -388.96528 0 925300 -388.96528 -388.96528 -0.12916744 -0.16860072 -0.013227954 -0.20567364 -388.96528 0 925400 -388.96528 -388.96528 0.00062791356 0.0055010487 0.0071677446 -0.010785053 -388.96528 0 925500 -388.96528 -388.96528 -1.6582374e-05 0.00029249664 8.692002e-07 -0.00034311297 -388.96528 0 925600 -388.96528 -388.96528 -3.0516849e-07 2.9024822e-06 -1.6903647e-06 -2.127623e-06 -388.96528 0 925648 -388.96528 -388.96528 7.9906096e-09 2.8291234e-08 4.639915e-08 -5.0718555e-08 -388.96528 0 Loop time of 0.937285 on 1 procs for 713 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955470852 -388.965279389 -388.965279389 Force two-norm initial, final = 1.22686 3.67061e-10 Force max component initial, final = 1.05346 8.35849e-11 Final line search alpha, max atom move = 1 8.35849e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71347 | 0.71347 | 0.71347 | 0.0 | 76.12 Neigh | 0.060503 | 0.060503 | 0.060503 | 0.0 | 6.46 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 4.18 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Other | | 0.1233 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925648 -388.84955 -388.84955 371.7913 209.95397 68.884097 836.53582 -388.84955 0 925700 -388.85826 -388.85826 14.962849 -26.89974 14.069386 57.718903 -388.85826 0 925800 -388.85843 -388.85843 -10.629928 0.0065188931 -18.394683 -13.501618 -388.85843 0 925900 -388.85845 -388.85845 -3.8469478 -4.4577469 -3.1597459 -3.9233505 -388.85845 0 926000 -388.85845 -388.85845 0.0051523642 -0.031673856 0.062551573 -0.015420624 -388.85845 0 926100 -388.85845 -388.85845 0.00050064223 3.6878853e-05 0.0010093315 0.00045571629 -388.85845 0 926200 -388.85845 -388.85845 0.003813639 0.0043543188 0.0025972852 0.0044893129 -388.85845 0 926300 -388.85845 -388.85845 8.1759386e-06 1.5421995e-05 1.3883482e-05 -4.7776609e-06 -388.85845 0 926400 -388.85845 -388.85845 -1.4258959e-08 2.358841e-06 -3.326307e-06 9.2468904e-07 -388.85845 0 926500 -388.85845 -388.85845 1.4897681e-09 8.4852652e-09 1.9183583e-08 -2.3199544e-08 -388.85845 0 926543 -388.85845 -388.85845 5.7110812e-10 -3.5078946e-10 1.8077092e-09 2.5640463e-10 -388.85845 0 Loop time of 0.645711 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.849550408 -388.858450021 -388.858450021 Force two-norm initial, final = 1.07977 3.89337e-12 Force max component initial, final = 0.995693 2.15281e-12 Final line search alpha, max atom move = 1 2.15281e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52183 | 0.52183 | 0.52183 | 0.0 | 80.81 Neigh | 0.034059 | 0.034059 | 0.034059 | 0.0 | 5.27 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 3.31 Output | 0.0034106 | 0.0034106 | 0.0034106 | 0.0 | 0.53 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.12 Other | | 0.06426 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926543 -388.74645 -388.74645 422.09802 294.39081 95.037466 876.86577 -388.74645 0 926600 -388.75663 -388.75663 -130.95003 -107.83468 -110.86059 -174.15482 -388.75663 0 926700 -388.7571 -388.7571 -0.81739791 -0.52456048 -1.349525 -0.57810829 -388.7571 0 926800 -388.75711 -388.75711 -0.34544103 0.62377018 -1.138626 -0.52146727 -388.75711 0 926900 -388.75711 -388.75711 -0.47491301 1.3944877 -0.30710689 -2.5121198 -388.75711 0 927000 -388.75711 -388.75711 -0.069064605 -0.15243055 -0.063022897 0.0082596276 -388.75711 0 927100 -388.75711 -388.75711 0.024294967 0.02422682 0.026076217 0.022581863 -388.75711 0 927200 -388.75711 -388.75711 0.018309174 0.018293448 0.018084101 0.018549972 -388.75711 0 927300 -388.75711 -388.75711 1.5218577e-05 1.4234224e-05 2.9340212e-05 2.0812932e-06 -388.75711 0 927400 -388.75711 -388.75711 -5.0848064e-08 5.0302306e-08 -1.8461975e-07 -1.8226747e-08 -388.75711 0 927500 -388.75711 -388.75711 -1.9966715e-09 1.7428678e-09 -3.640157e-09 -4.0927254e-09 -388.75711 0 927596 -388.75711 -388.75711 1.9368892e-09 -1.1111445e-10 5.0343628e-09 8.8741927e-10 -388.75711 0 Loop time of 0.786823 on 1 procs for 1053 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 = -388.746453444 -388.757109115 -388.757109115 Force two-norm initial, final = 1.15505 7.14912e-12 Force max component initial, final = 1.04426 6.00006e-12 Final line search alpha, max atom move = 1 6.00006e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62918 | 0.62918 | 0.62918 | 0.0 | 79.96 Neigh | 0.052476 | 0.052476 | 0.052476 | 0.0 | 6.67 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 3.35 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.13 Other | | 0.07764 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 141 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 : 927596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927596 -388.75719 -388.75719 0.19529027 0.29455671 0.43545189 -0.14413779 -388.75719 0 927600 -388.75719 -388.75719 -0.096396377 0.11483531 -0.08556975 -0.31845469 -388.75719 0 927700 -388.75719 -388.75719 6.5088145e-05 2.2426563e-05 -0.00012535013 0.000298188 -388.75719 0 927800 -388.75719 -388.75719 -4.9660036e-08 3.1668505e-07 1.7588524e-08 -4.8325368e-07 -388.75719 0 927900 -388.75719 -388.75719 -3.0562734e-07 -2.8595589e-07 -5.4749462e-07 -8.343151e-08 -388.75719 0 928000 -388.75719 -388.75719 -2.5796683e-08 -2.2150889e-08 -2.9913377e-08 -2.5325784e-08 -388.75719 0 928012 -388.75719 -388.75719 3.4107555e-09 5.7860295e-09 2.1110346e-09 2.3352024e-09 -388.75719 0 Loop time of 0.274169 on 1 procs for 416 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 = -388.757188954 -388.757188956 -388.757188956 Force two-norm initial, final = 0.000663229 9.72028e-12 Force max component initial, final = 0.000518954 6.89556e-12 Final line search alpha, max atom move = 1 6.89556e-12 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23673 | 0.23673 | 0.23673 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084693 | 0.0084693 | 0.0084693 | 0.0 | 3.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.13 Other | | 0.02854 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 928012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928012 -388.65981 -388.65981 489.41388 419.08227 160.35111 888.80825 -388.65981 0 928100 -388.6738 -388.6738 14.40514 8.4678334 20.125342 14.622244 -388.6738 0 928200 -388.67405 -388.67405 1.0183214 0.82782435 0.9833559 1.2437839 -388.67405 0 928300 -388.67405 -388.67405 -0.12692301 -0.64152229 0.79225172 -0.53149847 -388.67405 0 928400 -388.67405 -388.67405 -0.16127032 -0.1461795 -0.16940142 -0.16823003 -388.67405 0 928500 -388.67405 -388.67405 0.017587947 0.018693025 0.017752389 0.016318429 -388.67405 0 928600 -388.67405 -388.67405 0.019293123 0.019651549 0.020404072 0.017823748 -388.67405 0 928700 -388.67405 -388.67405 0.0082588378 0.021821914 -0.014841706 0.017796305 -388.67405 0 928800 -388.67405 -388.67405 0.00027401951 0.0016414875 -0.00061194352 -0.00020748546 -388.67405 0 928852 -388.67405 -388.67405 -0.00028840772 -0.00039571961 -0.00023033378 -0.00023916979 -388.67405 0 Loop time of 0.662834 on 1 procs for 840 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 = -388.659810958 -388.674053078 -388.674053078 Force two-norm initial, final = 1.23038 9.88984e-07 Force max component initial, final = 1.05925 4.72143e-07 Final line search alpha, max atom move = 1 4.72143e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54303 | 0.54303 | 0.54303 | 0.0 | 81.93 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 4.43 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 2.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.07106 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928852 -388.60495 -388.60495 443.21342 430.54783 217.49616 681.59629 -388.60495 0 928900 -388.62058 -388.62058 -29.061399 -123.59893 38.234454 -1.8197167 -388.62058 0 929000 -388.62526 -388.62526 -2.713199 -20.15291 17.890592 -5.877279 -388.62526 0 929100 -388.62553 -388.62553 -1.2079231 -0.89154615 -2.80669 0.074466735 -388.62553 0 929200 -388.62555 -388.62555 -0.042744942 0.35996401 -0.26476792 -0.22343091 -388.62555 0 929300 -388.62555 -388.62555 -0.16879103 -0.15761571 -0.22458818 -0.1241692 -388.62555 0 929400 -388.62555 -388.62555 -0.09224724 -0.17222097 0.1381829 -0.24270365 -388.62555 0 929500 -388.62555 -388.62555 -0.043199475 -0.076695338 0.021471694 -0.074374781 -388.62555 0 929600 -388.62555 -388.62555 0.040216089 0.13217707 -0.085178971 0.073650169 -388.62555 0 929663 -388.62555 -388.62555 -0.0021531729 -0.0037701029 0.0096393081 -0.012328724 -388.62555 0 Loop time of 0.658627 on 1 procs for 811 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 = -388.604949439 -388.625546937 -388.625546937 Force two-norm initial, final = 1.03047 1.9349e-05 Force max component initial, final = 0.813218 1.47031e-05 Final line search alpha, max atom move = 1 1.47031e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52327 | 0.52327 | 0.52327 | 0.0 | 79.45 Neigh | 0.044485 | 0.044485 | 0.044485 | 0.0 | 6.75 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.11 Other | | 0.07045 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929663 -388.60089 -388.60089 446.41459 426.08925 230.20749 682.94702 -388.60089 0 929700 -388.61408 -388.61408 -45.045871 41.712178 -114.21104 -62.638755 -388.61408 0 929800 -388.61631 -388.61631 -10.041741 -19.809748 11.136275 -21.451748 -388.61631 0 929900 -388.61654 -388.61654 1.8919213 1.2909375 3.2606145 1.1242119 -388.61654 0 930000 -388.61654 -388.61654 1.372098 1.3073226 0.70891826 2.1000532 -388.61654 0 930100 -388.61656 -388.61656 -1.6641207 -0.26233223 -2.9228309 -1.8071989 -388.61656 0 930200 -388.61656 -388.61656 0.020414893 0.0683892 0.068263033 -0.075407555 -388.61656 0 930286 -388.61656 -388.61656 -0.089135714 -0.077251628 -0.10656089 -0.08359462 -388.61656 0 Loop time of 0.506869 on 1 procs for 623 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600888763 -388.616557662 -388.616557662 Force two-norm initial, final = 1.02449 0.000188048 Force max component initial, final = 0.816814 0.000127692 Final line search alpha, max atom move = 1 0.000127692 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39422 | 0.39422 | 0.39422 | 0.0 | 77.77 Neigh | 0.050557 | 0.050557 | 0.050557 | 0.0 | 9.97 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.16 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.04536 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 930286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930286 -388.62366 -388.62366 448.4224 539.51672 75.604353 730.14614 -388.62366 0 930300 -388.63179 -388.63179 340.46635 254.61741 769.47217 -2.6905349 -388.63179 0 930400 -388.63831 -388.63831 76.231977 -31.725037 84.844207 175.57676 -388.63831 0 930500 -388.63857 -388.63857 3.7520487 3.4650762 6.0502358 1.740834 -388.63857 0 930600 -388.63857 -388.63857 -1.0953475 -1.4912034 -1.2275101 -0.56732884 -388.63857 0 930700 -388.63858 -388.63858 -0.1188892 0.61283642 0.0277699 -0.99727392 -388.63858 0 930800 -388.63858 -388.63858 -0.0038631041 -0.0041756915 -0.0048748425 -0.0025387784 -388.63858 0 930900 -388.63858 -388.63858 -3.0958406e-05 8.8997996e-05 -7.1274112e-06 -0.0001747458 -388.63858 0 931000 -388.63858 -388.63858 4.4691625e-05 3.603518e-05 5.2135647e-05 4.5904049e-05 -388.63858 0 931100 -388.63858 -388.63858 -1.4347484e-07 -1.3063308e-07 -1.844679e-07 -1.1532354e-07 -388.63858 0 931191 -388.63858 -388.63858 -4.6989486e-09 -7.150421e-09 -6.4341474e-09 -5.1227734e-10 -388.63858 0 Loop time of 0.631869 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623663136 -388.638577244 -388.638577244 Force two-norm initial, final = 1.10527 1.40126e-11 Force max component initial, final = 0.874836 8.57708e-12 Final line search alpha, max atom move = 1 8.57708e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51651 | 0.51651 | 0.51651 | 0.0 | 81.74 Neigh | 0.031042 | 0.031042 | 0.031042 | 0.0 | 4.91 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.28 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.12 Other | | 0.06266 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931191 -388.66155 -388.66155 212.06896 244.87772 74.225458 317.1037 -388.66155 0 931200 -388.66254 -388.66254 -35.330345 -95.878564 -85.119209 75.006737 -388.66254 0 931300 -388.66332 -388.66332 -3.9370182 -11.90352 3.3475196 -3.2550544 -388.66332 0 931400 -388.66337 -388.66337 1.0760098 1.4754503 1.0289513 0.72362772 -388.66337 0 931500 -388.66337 -388.66337 1.233995 1.2239453 1.4261925 1.0518472 -388.66337 0 931600 -388.66337 -388.66337 0.0016953774 0.08165559 0.013051005 -0.089620462 -388.66337 0 931615 -388.66337 -388.66337 -0.00053206753 -0.00083994469 0.00077417203 -0.0015304299 -388.66337 0 Loop time of 0.298395 on 1 procs for 424 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 = -388.661547419 -388.663371505 -388.663371505 Force two-norm initial, final = 0.496568 1.71585e-05 Force max component initial, final = 0.38057 3.77723e-06 Final line search alpha, max atom move = 1 3.77723e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.243 | 0.243 | 0.243 | 0.0 | 81.43 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 5.07 Comm | 0.0097604 | 0.0097604 | 0.0097604 | 0.0 | 3.27 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.14 Other | | 0.03001 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 931615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931615 -388.67848 -388.67848 140.28136 164.4982 49.606238 206.73964 -388.67848 0 931700 -388.67917 -388.67917 2.3677611 2.2039634 -0.80129979 5.7006198 -388.67917 0 931800 -388.67919 -388.67919 2.5752967 2.6497253 2.648607 2.4275577 -388.67919 0 931900 -388.67919 -388.67919 -0.0232444 -0.02959225 -0.04364034 0.0034993904 -388.67919 0 932000 -388.67919 -388.67919 0.0095998079 0.0022153336 0.034052654 -0.0074685641 -388.67919 0 932039 -388.67919 -388.67919 0.013641109 0.017223225 0.029309844 -0.0056097426 -388.67919 0 Loop time of 0.303403 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678484061 -388.679190751 -388.679190751 Force two-norm initial, final = 0.327485 4.15001e-05 Force max component initial, final = 0.248243 3.52063e-05 Final line search alpha, max atom move = 1 3.52063e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23692 | 0.23692 | 0.23692 | 0.0 | 78.09 Neigh | 0.026385 | 0.026385 | 0.026385 | 0.0 | 8.70 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 3.46 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.12 Other | | 0.02915 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932039 -388.68263 -388.68263 31.088068 36.649677 11.069325 45.545203 -388.68263 0 932100 -388.68266 -388.68266 0.54615808 -0.7980602 2.2844415 0.15209293 -388.68266 0 932200 -388.68266 -388.68266 -0.2615299 0.0028262451 -0.1428789 -0.64453704 -388.68266 0 932300 -388.68266 -388.68266 0.41375513 0.36956432 0.38148565 0.49021542 -388.68266 0 932358 -388.68266 -388.68266 0.0012731009 -0.018026198 0.0030091534 0.018836347 -388.68266 0 Loop time of 0.215102 on 1 procs for 319 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 = -388.682626836 -388.682659937 -388.682659937 Force two-norm initial, final = 0.0724806 3.22465e-05 Force max component initial, final = 0.0547055 2.26252e-05 Final line search alpha, max atom move = 1 2.26252e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18218 | 0.18218 | 0.18218 | 0.0 | 84.70 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 1.65 Comm | 0.006799 | 0.006799 | 0.006799 | 0.0 | 3.16 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.13 Other | | 0.02224 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 932358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932358 -388.67292 -388.67292 -84.986582 -100.68634 -30.178689 -124.09472 -388.67292 0 932400 -388.67315 -388.67315 4.8091931 15.169192 -3.1926296 2.451017 -388.67315 0 932500 -388.67317 -388.67317 -0.18118733 -0.58945167 0.28842491 -0.24253524 -388.67317 0 932600 -388.67317 -388.67317 0.080387791 0.085690694 0.05748397 0.097988707 -388.67317 0 932700 -388.67317 -388.67317 0.0086965212 -0.0065189671 0.0098433978 0.022765133 -388.67317 0 932800 -388.67317 -388.67317 0.0067454093 0.0070569271 0.0044220331 0.0087572676 -388.67317 0 932900 -388.67317 -388.67317 -0.00022849772 -5.5195437e-05 -0.0003360483 -0.00029424942 -388.67317 0 933000 -388.67317 -388.67317 9.4773171e-06 9.2993815e-06 9.2047906e-06 9.9277793e-06 -388.67317 0 933097 -388.67317 -388.67317 -1.7701267e-07 -1.4387284e-06 1.1002905e-06 -1.9260016e-07 -388.67317 0 Loop time of 0.53181 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672923166 -388.673172983 -388.673172983 Force two-norm initial, final = 0.1981 2.44284e-09 Force max component initial, final = 0.149063 1.72802e-09 Final line search alpha, max atom move = 1 1.72802e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44318 | 0.44318 | 0.44318 | 0.0 | 83.33 Neigh | 0.014994 | 0.014994 | 0.014994 | 0.0 | 2.82 Comm | 0.017316 | 0.017316 | 0.017316 | 0.0 | 3.26 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.13 Other | | 0.05547 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 933097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933097 -388.65149 -388.65149 -163.83248 -195.23102 -58.787445 -237.47896 -388.65149 0 933100 -388.65155 -388.65155 68.282491 84.526127 18.430859 101.89049 -388.65155 0 933200 -388.65254 -388.65254 2.8402805 4.0577434 1.40356 3.059538 -388.65254 0 933300 -388.65255 -388.65255 -0.068180382 -0.2854234 -0.02680084 0.10768309 -388.65255 0 933400 -388.65255 -388.65255 0.072184555 0.099789233 0.039403515 0.077360916 -388.65255 0 933500 -388.65255 -388.65255 0.004469397 0.045151672 -0.004408054 -0.027335427 -388.65255 0 933600 -388.65255 -388.65255 0.00021797932 -0.00082813542 0.010796229 -0.0093141554 -388.65255 0 933700 -388.65255 -388.65255 4.8048766e-05 4.8042418e-05 5.7363985e-05 3.8739895e-05 -388.65255 0 933800 -388.65255 -388.65255 -1.2080144e-05 -9.6684083e-06 -1.0634892e-05 -1.5937133e-05 -388.65255 0 933900 -388.65255 -388.65255 -1.3247117e-07 -1.364942e-07 -1.3771584e-07 -1.2320348e-07 -388.65255 0 933941 -388.65255 -388.65255 3.8521122e-08 2.9470973e-08 6.629462e-08 1.9797773e-08 -388.65255 0 Loop time of 0.556801 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651493858 -388.652547027 -388.652547027 Force two-norm initial, final = 0.38115 9.03966e-11 Force max component initial, final = 0.285208 7.95823e-11 Final line search alpha, max atom move = 1 7.95823e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 84.23 Neigh | 0.01387 | 0.01387 | 0.01387 | 0.0 | 2.49 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 3.15 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.13 Other | | 0.05552 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933941 -388.62331 -388.62331 -233.63291 -293.04929 -76.006958 -331.8425 -388.62331 0 934000 -388.62582 -388.62582 -8.2241218 11.639754 -30.229103 -6.0830166 -388.62582 0 934100 -388.62604 -388.62604 -2.0705634 -4.1246613 -4.8214036 2.7343747 -388.62604 0 934200 -388.62604 -388.62604 0.32482745 0.54857763 -0.76665613 1.1925608 -388.62604 0 934300 -388.62605 -388.62605 -0.044723198 0.86109448 -1.4030899 0.40782579 -388.62605 0 934400 -388.62605 -388.62605 0.010884947 0.012731603 0.020684281 -0.00076104332 -388.62605 0 934500 -388.62605 -388.62605 0.013178115 -0.042913515 0.077963887 0.0044839745 -388.62605 0 934546 -388.62605 -388.62605 0.00032096164 0.00064073299 0.00085560057 -0.00053344865 -388.62605 0 Loop time of 0.433893 on 1 procs for 605 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 = -388.623307954 -388.626045833 -388.626045833 Force two-norm initial, final = 0.546609 3.00476e-06 Force max component initial, final = 0.398376 1.02626e-06 Final line search alpha, max atom move = 1 1.02626e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34893 | 0.34893 | 0.34893 | 0.0 | 80.42 Neigh | 0.027653 | 0.027653 | 0.027653 | 0.0 | 6.37 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 3.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.13 Other | | 0.04203 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 934546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934546 -388.60188 -388.60188 -352.39041 -499.8325 -81.251421 -476.08733 -388.60188 0 934600 -388.60749 -388.60749 -91.04146 -81.236035 -100.05945 -91.828891 -388.60749 0 934700 -388.60823 -388.60823 -12.715329 10.312929 -20.545283 -27.913632 -388.60823 0 934800 -388.60829 -388.60829 -1.4052017 -1.7622239 -1.2313002 -1.2220809 -388.60829 0 934900 -388.61039 -388.61039 -3.8869624 -11.352343 12.566118 -12.874663 -388.61039 0 935000 -388.61057 -388.61057 -1.4831022 -0.10077344 -3.0509386 -1.2975947 -388.61057 0 935100 -388.61058 -388.61058 -0.52348779 -1.1420399 -1.2913926 0.86296916 -388.61058 0 935200 -388.61058 -388.61058 0.13526878 0.16124689 0.16705911 0.077500327 -388.61058 0 935300 -388.61058 -388.61058 0.056564179 0.20987347 -0.0061106741 -0.034070253 -388.61058 0 935400 -388.61058 -388.61058 0.026248438 -0.0083594111 0.030932745 0.056171982 -388.61058 0 935500 -388.61058 -388.61058 0.011332847 0.017296567 0.011828715 0.0048732603 -388.61058 0 935600 -388.61058 -388.61058 0.0045253034 0.027325011 -0.028830457 0.015081356 -388.61058 0 935700 -388.61058 -388.61058 -0.0012259061 -0.0010927584 -0.00039907518 -0.0021858847 -388.61058 0 935800 -388.61058 -388.61058 -1.4482723e-05 -3.0969364e-05 -4.5518831e-06 -7.9269205e-06 -388.61058 0 935858 -388.61058 -388.61058 -2.2543072e-06 -1.7523872e-06 -8.2385438e-07 -4.18668e-06 -388.61058 0 Loop time of 0.979762 on 1 procs for 1312 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601879306 -388.610577016 -388.610577016 Force two-norm initial, final = 0.844346 1.02111e-08 Force max component initial, final = 0.599606 5.0235e-09 Final line search alpha, max atom move = 1 5.0235e-09 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76519 | 0.76519 | 0.76519 | 0.0 | 78.10 Neigh | 0.088257 | 0.088257 | 0.088257 | 0.0 | 9.01 Comm | 0.033512 | 0.033512 | 0.033512 | 0.0 | 3.42 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.12 Other | | 0.09143 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 256 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935858 -388.62586 -388.62586 -475.97916 -404.26212 -263.94213 -759.73323 -388.62586 0 935900 -388.64323 -388.64323 10.253634 21.257282 10.524869 -1.0212506 -388.64323 0 936000 -388.64709 -388.64709 0.14632154 -6.554689 2.7792438 4.2144099 -388.64709 0 936100 -388.64715 -388.64715 1.7791172 6.2607416 0.68768806 -1.6110781 -388.64715 0 936200 -388.64716 -388.64716 -2.9923218 -2.8247854 -0.54687506 -5.605305 -388.64716 0 936300 -388.64717 -388.64717 0.39603289 0.77888855 -0.011417628 0.42062775 -388.64717 0 936400 -388.64717 -388.64717 -0.0092293492 -0.045087112 0.04392264 -0.026523576 -388.64717 0 936500 -388.64717 -388.64717 0.0055745311 0.10125151 -0.13083414 0.046306232 -388.64717 0 936600 -388.64717 -388.64717 -0.0016439256 -0.0015606841 -0.028706361 0.025335269 -388.64717 0 936700 -388.64717 -388.64717 -0.0037274228 -0.0090396302 -0.004953252 0.0028106139 -388.64717 0 936800 -388.64717 -388.64717 -1.7477632e-05 -1.6625831e-05 -4.6209638e-05 1.0402573e-05 -388.64717 0 936900 -388.64717 -388.64717 -1.0075918e-05 -2.0955499e-05 -2.5271636e-05 1.5999381e-05 -388.64717 0 937000 -388.64717 -388.64717 2.3184262e-08 1.6422635e-08 2.7153941e-09 5.0414756e-08 -388.64717 0 937031 -388.64717 -388.64717 -1.6726956e-09 -7.2515875e-11 3.0433425e-09 -7.9889136e-09 -388.64717 0 Loop time of 0.864637 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625861535 -388.647165452 -388.647165452 Force two-norm initial, final = 1.09862 1.74837e-11 Force max component initial, final = 0.908873 9.55749e-12 Final line search alpha, max atom move = 1 9.55749e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70181 | 0.70181 | 0.70181 | 0.0 | 81.17 Neigh | 0.046229 | 0.046229 | 0.046229 | 0.0 | 5.35 Comm | 0.028457 | 0.028457 | 0.028457 | 0.0 | 3.29 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.13 Other | | 0.08677 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 141 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 : 937031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937031 -388.69911 -388.69911 -486.75197 -410.47765 -227.27111 -822.50715 -388.69911 0 937100 -388.71326 -388.71326 10.569228 2.2828163 60.689686 -31.264819 -388.71326 0 937200 -388.714 -388.714 -2.3387639 -4.4850819 -0.53646411 -1.9947458 -388.714 0 937300 -388.71401 -388.71401 -4.276527 -5.2938744 -0.50125553 -7.0344511 -388.71401 0 937400 -388.71403 -388.71403 1.1189088 3.0669727 -1.0429828 1.3327366 -388.71403 0 937500 -388.71403 -388.71403 -0.44555194 -1.0350575 -0.40318995 0.10159159 -388.71403 0 937600 -388.71403 -388.71403 -0.54332275 -0.60638786 -0.16524963 -0.85833076 -388.71403 0 937700 -388.71403 -388.71403 -0.15001516 -0.122596 -0.0548088 -0.27264067 -388.71403 0 937800 -388.71403 -388.71403 -0.0006014141 0.011441303 -0.031808099 0.018562554 -388.71403 0 937900 -388.71403 -388.71403 -1.0633235e-05 -3.0304275e-06 -5.2904701e-05 2.4035425e-05 -388.71403 0 937975 -388.71403 -388.71403 2.1990159e-05 2.5396588e-05 2.5016744e-05 1.5557145e-05 -388.71403 0 Loop time of 0.71646 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699107826 -388.714031927 -388.714031927 Force two-norm initial, final = 1.1591 5.49925e-08 Force max component initial, final = 0.982226 3.02895e-08 Final line search alpha, max atom move = 1 3.02895e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56738 | 0.56738 | 0.56738 | 0.0 | 79.19 Neigh | 0.053837 | 0.053837 | 0.053837 | 0.0 | 7.51 Comm | 0.024255 | 0.024255 | 0.024255 | 0.0 | 3.39 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.13 Other | | 0.06992 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937975 -388.79453 -388.79453 -372.27408 -324.71257 -164.72229 -627.38738 -388.79453 0 938000 -388.80391 -388.80391 -25.458341 7.7686751 -32.557162 -51.586536 -388.80391 0 938100 -388.80577 -388.80577 -4.0660646 -5.4882711 -4.0680237 -2.6418989 -388.80577 0 938200 -388.8058 -388.8058 -1.4142562 -0.37227024 -1.7916037 -2.0788948 -388.8058 0 938300 -388.8058 -388.8058 -1.7607407 -3.4348528 -0.30694006 -1.5404294 -388.8058 0 938400 -388.8058 -388.8058 -0.22319247 -0.6718652 0.15632568 -0.15403789 -388.8058 0 938500 -388.8058 -388.8058 -0.27545845 -0.7206528 -0.040669668 -0.065052893 -388.8058 0 938600 -388.8058 -388.8058 -0.42460786 -0.59782856 -0.29684849 -0.37914654 -388.8058 0 938700 -388.8058 -388.8058 -0.016004128 -0.0083491581 0.018612356 -0.058275582 -388.8058 0 938800 -388.8058 -388.8058 0.00017010961 -0.00070994288 0.0031519746 -0.0019317029 -388.8058 0 938900 -388.8058 -388.8058 5.8514564e-06 7.3001417e-06 -2.3239003e-06 1.2578128e-05 -388.8058 0 939000 -388.8058 -388.8058 1.2404715e-07 1.1877682e-07 1.2481089e-07 1.2855375e-07 -388.8058 0 939100 -388.8058 -388.8058 -8.5224445e-08 -1.2763175e-07 -4.0921006e-08 -8.7120575e-08 -388.8058 0 939136 -388.8058 -388.8058 -1.3489752e-08 -1.8438244e-08 -6.8380294e-09 -1.5192982e-08 -388.8058 0 Loop time of 0.968671 on 1 procs for 1161 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 = -388.79452721 -388.805802173 -388.805802173 Force two-norm initial, final = 0.90306 3.21516e-11 Force max component initial, final = 0.748276 2.19707e-11 Final line search alpha, max atom move = 1 2.19707e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79796 | 0.79796 | 0.79796 | 0.0 | 82.38 Neigh | 0.034433 | 0.034433 | 0.034433 | 0.0 | 3.55 Comm | 0.031721 | 0.031721 | 0.031721 | 0.0 | 3.27 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.13 Other | | 0.103 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 939136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939136 -388.90177 -388.90177 -301.18866 -191.09794 -97.033527 -615.43451 -388.90177 0 939200 -388.91257 -388.91257 -12.251204 -1.0058667 -29.837135 -5.910611 -388.91257 0 939300 -388.91351 -388.91351 0.31884226 -2.4656659 0.0033328595 3.4188598 -388.91351 0 939400 -388.91353 -388.91353 -0.18158167 -0.27801159 -0.071274745 -0.19545869 -388.91353 0 939500 -388.91353 -388.91353 -0.10745406 -0.16887403 -0.11144501 -0.042043125 -388.91353 0 939600 -388.91353 -388.91353 0.10037278 0.15871541 0.058316399 0.084086519 -388.91353 0 939700 -388.91353 -388.91353 0.0011951277 -0.003571095 0.0023603006 0.0047961774 -388.91353 0 939800 -388.91353 -388.91353 0.0085236076 0.011745291 0.0068578765 0.0069676553 -388.91353 0 939900 -388.91353 -388.91353 -3.6545073e-06 4.7616489e-06 1.1101955e-05 -2.6827126e-05 -388.91353 0 939972 -388.91353 -388.91353 -2.7669708e-06 -4.5254567e-06 -9.4176233e-07 -2.8336933e-06 -388.91353 0 Loop time of 0.739855 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 = -388.901765906 -388.913531074 -388.913531074 Force two-norm initial, final = 0.81917 6.50726e-09 Force max component initial, final = 0.73335 5.38637e-09 Final line search alpha, max atom move = 1 5.38637e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58622 | 0.58622 | 0.58622 | 0.0 | 79.23 Neigh | 0.05058 | 0.05058 | 0.05058 | 0.0 | 6.84 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 3.44 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.07647 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 939972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939972 -389.02537 -389.02537 -379.84678 -208.59056 -99.557506 -831.39228 -389.02537 0 940000 -389.03611 -389.03611 -18.172094 -29.937693 -14.47231 -10.10628 -389.03611 0 940100 -389.03818 -389.03818 -5.2380193 -14.980892 0.23924552 -0.97241178 -389.03818 0 940200 -389.03828 -389.03828 3.679171 3.2424051 4.4698791 3.3252289 -389.03828 0 940300 -389.03828 -389.03828 0.11846434 -0.15924499 0.055672903 0.45896512 -389.03828 0 940400 -389.03828 -389.03828 -0.027630866 -0.02385414 -0.039788271 -0.019250186 -389.03828 0 940415 -389.03828 -389.03828 -0.012776517 -0.040839621 -0.01124303 0.013753102 -389.03828 0 Loop time of 0.387944 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025374614 -389.038283994 -389.038283994 Force two-norm initial, final = 1.06951 5.89962e-05 Force max component initial, final = 0.989726 4.85642e-05 Final line search alpha, max atom move = 1 4.85642e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29201 | 0.29201 | 0.29201 | 0.0 | 75.27 Neigh | 0.044776 | 0.044776 | 0.044776 | 0.0 | 11.54 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 3.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.03683 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 940415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940415 -389.16569 -389.16569 -393.93685 -249.75106 -140.86678 -791.1927 -389.16569 0 940500 -389.17609 -389.17609 -37.431215 -31.34913 -29.814174 -51.130341 -389.17609 0 940600 -389.17623 -389.17623 0.45977502 -0.47804259 2.6451755 -0.78780784 -389.17623 0 940700 -389.17624 -389.17624 -0.069435871 0.10601432 0.0028619315 -0.31718387 -389.17624 0 940800 -389.17624 -389.17624 0.0065856206 -0.033363131 0.035284336 0.017835657 -389.17624 0 940900 -389.17624 -389.17624 -0.067307851 -0.15594209 -0.013785126 -0.032196335 -389.17624 0 941000 -389.17624 -389.17624 -0.034458195 -0.029814838 -0.0085876754 -0.064972072 -389.17624 0 941100 -389.17624 -389.17624 -0.042636303 -0.022562429 -0.11836678 0.013020304 -389.17624 0 941200 -389.17624 -389.17624 0.023810741 0.0872637 0.0039526598 -0.019784136 -389.17624 0 941300 -389.17624 -389.17624 5.0555687e-05 -0.00026871437 9.3655942e-05 0.00032672549 -389.17624 0 941400 -389.17624 -389.17624 -1.3238589e-05 -1.5185832e-05 -1.0987433e-06 -2.3431191e-05 -389.17624 0 941437 -389.17624 -389.17624 8.7097616e-06 1.3408524e-06 1.0189e-05 1.4599433e-05 -389.17624 0 Loop time of 0.857814 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16569377 -389.176242118 -389.176242118 Force two-norm initial, final = 1.04959 2.30565e-08 Force max component initial, final = 0.940981 1.73649e-08 Final line search alpha, max atom move = 1 1.73649e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69317 | 0.69317 | 0.69317 | 0.0 | 80.81 Neigh | 0.046961 | 0.046961 | 0.046961 | 0.0 | 5.47 Comm | 0.028746 | 0.028746 | 0.028746 | 0.0 | 3.35 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.13 Other | | 0.08761 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941437 -389.30567 -389.30567 -255.82335 -65.338093 -58.002041 -644.12993 -389.30567 0 941500 -389.31279 -389.31279 165.50391 100.87697 161.48375 234.15099 -389.31279 0 941600 -389.31304 -389.31304 -18.35528 -13.788529 -23.795297 -17.482014 -389.31304 0 941700 -389.31305 -389.31305 -0.0075404233 -0.1428666 0.77219403 -0.6519487 -389.31305 0 941800 -389.31305 -389.31305 -0.25915004 -1.2014256 0.45945122 -0.0354757 -389.31305 0 941900 -389.31305 -389.31305 -0.13166248 0.090440801 -0.47824062 -0.007187609 -389.31305 0 942000 -389.31305 -389.31305 -0.14436308 -0.1079956 -0.0030058435 -0.3220878 -389.31305 0 942100 -389.31305 -389.31305 -0.21772405 -0.46690583 -0.26271822 0.076451896 -389.31305 0 942200 -389.31305 -389.31305 -0.013287076 -0.051329287 0.016577657 -0.0051095982 -389.31305 0 942300 -389.31305 -389.31305 0.0046520779 0.0044717777 0.005236751 0.0042477051 -389.31305 0 942317 -389.31305 -389.31305 -0.00046726769 -0.00058428603 -0.00038216953 -0.0004353475 -389.31305 0 Loop time of 0.752901 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 = -389.305667155 -389.313047318 -389.313047318 Force two-norm initial, final = 0.822513 1.02786e-06 Force max component initial, final = 0.765521 6.93902e-07 Final line search alpha, max atom move = 1 6.93902e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60965 | 0.60965 | 0.60965 | 0.0 | 80.97 Neigh | 0.039052 | 0.039052 | 0.039052 | 0.0 | 5.19 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 3.34 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.13 Other | | 0.07789 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 942317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942317 -389.43139 -389.43139 -144.47954 71.827842 -6.1442246 -499.12223 -389.43139 0 942400 -389.43635 -389.43635 3.3484521 3.0083146 16.361468 -9.3244258 -389.43635 0 942500 -389.43639 -389.43639 -6.8373142 -1.5103982 -8.3556321 -10.645912 -389.43639 0 942600 -389.43639 -389.43639 -0.0086144906 -0.0038213645 -0.034617648 0.012595541 -389.43639 0 942700 -389.43639 -389.43639 0.00031153767 -0.00079663224 0.0038502822 -0.002119037 -389.43639 0 942800 -389.43639 -389.43639 -0.00050423893 -0.0014911724 0.0010522138 -0.0010737583 -389.43639 0 942900 -389.43639 -389.43639 -1.4319201e-05 -1.7157857e-05 -1.3458704e-05 -1.2341041e-05 -389.43639 0 943000 -389.43639 -389.43639 -1.3042692e-06 -1.9749693e-07 -1.6234327e-06 -2.091878e-06 -389.43639 0 943100 -389.43639 -389.43639 -1.6323734e-08 -1.6954996e-08 -1.6627903e-08 -1.5388304e-08 -389.43639 0 943125 -389.43639 -389.43639 -2.3033219e-09 -5.7700296e-09 -9.8837498e-10 -1.5156104e-10 -389.43639 0 Loop time of 0.711208 on 1 procs for 808 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 = -389.431389683 -389.436390356 -389.436390356 Force two-norm initial, final = 0.643765 1.22027e-11 Force max component initial, final = 0.59291 6.84993e-12 Final line search alpha, max atom move = 1 6.84993e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57307 | 0.57307 | 0.57307 | 0.0 | 80.58 Neigh | 0.039341 | 0.039341 | 0.039341 | 0.0 | 5.53 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 3.36 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.13 Other | | 0.07382 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 943125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943125 -389.53347 -389.53347 -106.17578 96.480982 13.683428 -428.69174 -389.53347 0 943200 -389.5364 -389.5364 -0.45612979 0.32356528 -1.7714196 0.079464921 -389.5364 0 943300 -389.53643 -389.53643 -1.3930443 -0.79498191 -1.0812776 -2.3028734 -389.53643 0 943400 -389.53643 -389.53643 -0.6823791 -0.069045697 -0.26917732 -1.7089143 -389.53643 0 943500 -389.53643 -389.53643 0.036334312 0.28488848 0.078004008 -0.25388955 -389.53643 0 943600 -389.53643 -389.53643 -0.059608593 0.041901317 -0.13053277 -0.090194327 -389.53643 0 943700 -389.53643 -389.53643 -0.0037749013 1.2423897e-05 -0.013760337 0.0024232089 -389.53643 0 943800 -389.53643 -389.53643 0.032506642 0.034041066 0.039191015 0.024287843 -389.53643 0 943805 -389.53643 -389.53643 -0.03891269 -0.037403631 -0.034968751 -0.044365689 -389.53643 0 Loop time of 0.588809 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 = -389.533467776 -389.536432003 -389.536432003 Force two-norm initial, final = 0.553864 8.05543e-05 Force max component initial, final = 0.509098 5.27035e-05 Final line search alpha, max atom move = 1 5.27035e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47954 | 0.47954 | 0.47954 | 0.0 | 81.44 Neigh | 0.027512 | 0.027512 | 0.027512 | 0.0 | 4.67 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 3.30 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.13 Other | | 0.06138 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 943805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943805 -389.60388 -389.60388 -122.57594 19.421405 30.627777 -417.77701 -389.60388 0 943900 -389.60572 -389.60572 -5.3258819 -8.3431357 -0.023824239 -7.6106858 -389.60572 0 944000 -389.60576 -389.60576 -0.53874173 0.62341266 -2.5140542 0.27441631 -389.60576 0 944100 -389.60576 -389.60576 -0.42319019 0.3424943 -0.71943881 -0.89262607 -389.60576 0 944200 -389.60576 -389.60576 0.059485579 0.075982209 0.039470675 0.063003854 -389.60576 0 944300 -389.60576 -389.60576 0.001453365 0.017349156 -0.032715668 0.019726608 -389.60576 0 944400 -389.60576 -389.60576 -0.00038064133 0.0012282956 0.00044033728 -0.0028105569 -389.60576 0 944500 -389.60576 -389.60576 -7.0849549e-05 -9.3906842e-05 -5.7219437e-05 -6.1422367e-05 -389.60576 0 944600 -389.60576 -389.60576 1.5398015e-06 2.4058653e-06 1.6026721e-06 6.1086704e-07 -389.60576 0 944700 -389.60576 -389.60576 -2.9374424e-08 -2.4066759e-08 -2.6982397e-08 -3.7074115e-08 -389.60576 0 944758 -389.60576 -389.60576 -7.4350281e-09 -1.7125234e-08 1.9246422e-09 -7.1044927e-09 -389.60576 0 Loop time of 0.812174 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 = -389.603875084 -389.605755692 -389.605755692 Force two-norm initial, final = 0.513493 2.22377e-11 Force max component initial, final = 0.496066 2.03269e-11 Final line search alpha, max atom move = 1 2.03269e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66415 | 0.66415 | 0.66415 | 0.0 | 81.77 Neigh | 0.035177 | 0.035177 | 0.035177 | 0.0 | 4.33 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 3.29 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.13 Other | | 0.08484 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 944758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944758 -389.64388 -389.64388 -65.85347 -41.765718 40.559555 -196.35425 -389.64388 0 944800 -389.64425 -389.64425 -5.2428069 -6.1164669 -2.9930285 -6.6189252 -389.64425 0 944900 -389.64427 -389.64427 -0.49188157 -0.78910526 0.01667897 -0.70321841 -389.64427 0 945000 -389.64427 -389.64427 0.015388874 0.0062057311 0.26891723 -0.22895634 -389.64427 0 945100 -389.64427 -389.64427 0.27687357 0.21433327 0.26383643 0.352451 -389.64427 0 945200 -389.64427 -389.64427 -0.0047911028 -0.004808133 -0.0046347086 -0.0049304669 -389.64427 0 945300 -389.64427 -389.64427 -1.548666e-05 5.7117557e-05 -2.5446813e-05 -7.8130724e-05 -389.64427 0 945400 -389.64427 -389.64427 3.6728102e-08 3.9318151e-06 -1.0306222e-07 -3.7185686e-06 -389.64427 0 945500 -389.64427 -389.64427 -6.3498781e-08 -1.1419008e-07 1.9967593e-10 -7.6505939e-08 -389.64427 0 945600 -389.64427 -389.64427 1.4659491e-08 2.3223632e-08 1.6824825e-08 3.9300152e-09 -389.64427 0 945608 -389.64427 -389.64427 8.5588386e-09 6.0962857e-09 2.7628906e-08 -8.0486761e-09 -389.64427 0 Loop time of 0.719354 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 = -389.643878246 -389.644268104 -389.644268104 Force two-norm initial, final = 0.249155 3.52676e-11 Force max component initial, final = 0.23311 3.27943e-11 Final line search alpha, max atom move = 1 3.27943e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59699 | 0.59699 | 0.59699 | 0.0 | 82.99 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 2.79 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.26 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.14 Other | | 0.07774 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 945608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945608 -389.65701 -389.65701 -16.011219 -54.037381 56.959302 -50.955577 -389.65701 0 945700 -389.65703 -389.65703 -0.73114373 -0.43390016 -1.2402693 -0.51926178 -389.65703 0 945800 -389.65703 -389.65703 -0.11464224 -0.16212718 -0.226495 0.044695457 -389.65703 0 945900 -389.65703 -389.65703 -0.010596455 -0.010355643 -0.0099038682 -0.011529853 -389.65703 0 946000 -389.65703 -389.65703 0.00030791059 0.0028369119 0.0024636749 -0.004376855 -389.65703 0 946100 -389.65703 -389.65703 0.00015224071 0.00012803618 0.00015185193 0.000176834 -389.65703 0 946200 -389.65703 -389.65703 -1.325142e-06 -4.8555268e-06 6.4029775e-07 2.3980296e-07 -389.65703 0 946228 -389.65703 -389.65703 3.2103439e-07 2.9331786e-07 3.5154008e-07 3.1824521e-07 -389.65703 0 Loop time of 0.495353 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 = -389.657007564 -389.65703486 -389.65703486 Force two-norm initial, final = 0.111779 6.72444e-10 Force max component initial, final = 0.0676156 4.17258e-10 Final line search alpha, max atom move = 1 4.17258e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42232 | 0.42232 | 0.42232 | 0.0 | 85.26 Neigh | 0.002594 | 0.002594 | 0.002594 | 0.0 | 0.52 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 3.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.13 Other | | 0.05407 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 946228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946228 -389.64886 -389.64886 7.7532875 -74.450701 67.082549 30.628015 -389.64886 0 946300 -389.64888 -389.64888 0.0062050524 0.036121149 -0.036890135 0.019384144 -389.64888 0 946400 -389.64888 -389.64888 0.039908707 0.057545848 0.026998011 0.035182262 -389.64888 0 946500 -389.64888 -389.64888 2.6839769e-05 0.00034189266 -0.0002183071 -4.3066253e-05 -389.64888 0 946600 -389.64888 -389.64888 1.4317568e-05 1.6381941e-05 1.3458644e-05 1.3112121e-05 -389.64888 0 946700 -389.64888 -389.64888 2.631514e-06 3.1995364e-06 2.391652e-06 2.3033536e-06 -389.64888 0 946747 -389.64888 -389.64888 -3.5801031e-08 -3.0844189e-08 -4.5093598e-08 -3.1465307e-08 -389.64888 0 Loop time of 0.431481 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648861196 -389.648877029 -389.648877029 Force two-norm initial, final = 0.124568 7.60527e-11 Force max component initial, final = 0.0883776 5.35246e-11 Final line search alpha, max atom move = 1 5.35246e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36803 | 0.36803 | 0.36803 | 0.0 | 85.29 Neigh | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.35 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.04769 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 946747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946747 -389.62669 -389.62669 15.890826 -102.95059 66.555152 84.067914 -389.62669 0 946800 -389.62675 -389.62675 0.80666336 0.70017921 1.253364 0.46644681 -389.62675 0 946900 -389.62676 -389.62676 0.86809557 -0.082882955 0.64221446 2.0449552 -389.62676 0 947000 -389.62676 -389.62676 0.85287324 0.45856584 0.52768419 1.5723697 -389.62676 0 947100 -389.62676 -389.62676 1.4071213 0.68155189 2.4149851 1.1248269 -389.62676 0 947200 -389.62676 -389.62676 0.00067685522 0.002452216 -0.0045975973 0.0041759469 -389.62676 0 947275 -389.62676 -389.62676 -7.1373486e-05 -7.2735047e-05 -0.00019128887 4.9903463e-05 -389.62676 0 Loop time of 0.439981 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 = -389.62669381 -389.626757148 -389.626757148 Force two-norm initial, final = 0.17721 1.56282e-06 Force max component initial, final = 0.12221 2.9491e-07 Final line search alpha, max atom move = 1 2.9491e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37289 | 0.37289 | 0.37289 | 0.0 | 84.75 Neigh | 0.0049846 | 0.0049846 | 0.0049846 | 0.0 | 1.13 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 3.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.13 Other | | 0.04756 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 947275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947275 -389.59714 -389.59714 -14.502958 -187.63306 43.395691 100.72849 -389.59714 0 947300 -389.59722 -389.59722 -3.9170324 -9.9655725 7.9656331 -9.7511579 -389.59722 0 947400 -389.59723 -389.59723 -1.6508467 -0.41479997 -2.0615035 -2.4762367 -389.59723 0 947500 -389.59723 -389.59723 -1.0752908 -1.005507 -0.4590256 -1.7613397 -389.59723 0 947600 -389.59723 -389.59723 -0.2712574 -0.84828822 0.22119294 -0.18667691 -389.59723 0 947700 -389.59723 -389.59723 0.001694383 0.080299677 0.0022063809 -0.077422909 -389.59723 0 947800 -389.59723 -389.59723 -0.017499233 0.013906151 0.014284042 -0.08068789 -389.59723 0 947900 -389.59723 -389.59723 -0.0020653823 -0.0095245445 -0.01105377 0.014382168 -389.59723 0 948000 -389.59723 -389.59723 -0.00013738172 0.000488419 0.00044282372 -0.0013433879 -389.59723 0 948100 -389.59723 -389.59723 9.4828708e-06 -6.2357802e-05 -2.0369964e-05 0.00011117638 -389.59723 0 948200 -389.59723 -389.59723 8.9926475e-08 5.9027101e-07 -9.3536078e-07 6.148692e-07 -389.59723 0 948217 -389.59723 -389.59723 3.5274944e-07 1.6026223e-06 -1.1936952e-06 6.493212e-07 -389.59723 0 Loop time of 0.776921 on 1 procs for 942 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 = -389.59714056 -389.597230853 -389.597230853 Force two-norm initial, final = 0.258436 2.56755e-09 Force max component initial, final = 0.22274 1.90292e-09 Final line search alpha, max atom move = 1 1.90292e-09 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65926 | 0.65926 | 0.65926 | 0.0 | 84.85 Neigh | 0.0071526 | 0.0071526 | 0.0071526 | 0.0 | 0.92 Comm | 0.024421 | 0.024421 | 0.024421 | 0.0 | 3.14 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.14 Other | | 0.08479 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 948217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948217 -389.56507 -389.56507 -38.505049 -240.30712 7.7737148 117.01826 -389.56507 0 948300 -389.56518 -389.56518 -0.99641405 -1.3079003 -1.0639239 -0.61741798 -389.56518 0 948400 -389.56519 -389.56519 -1.4332893 -1.7512538 -1.1182047 -1.4304093 -389.56519 0 948500 -389.56519 -389.56519 -0.53619696 -0.0099634077 -1.189318 -0.40930951 -389.56519 0 948600 -389.56519 -389.56519 0.033682056 0.0035220763 0.13812685 -0.040602758 -389.56519 0 948700 -389.56519 -389.56519 -0.014000743 -0.0086309937 -0.015934286 -0.017436951 -389.56519 0 948725 -389.56519 -389.56519 0.00066152915 0.00023463981 0.00025594618 0.0014940015 -389.56519 0 Loop time of 0.418896 on 1 procs for 508 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 = -389.565069879 -389.56518674 -389.56518674 Force two-norm initial, final = 0.317783 5.10032e-06 Force max component initial, final = 0.285266 1.77308e-06 Final line search alpha, max atom move = 1 1.77308e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35217 | 0.35217 | 0.35217 | 0.0 | 84.07 Neigh | 0.0082092 | 0.0082092 | 0.0082092 | 0.0 | 1.96 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04449 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 948725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948725 -389.53218 -389.53218 -32.904534 -208.35931 -34.53178 144.17749 -389.53218 0 948800 -389.53232 -389.53232 -1.4006368 -1.7410223 1.2226542 -3.6835424 -389.53232 0 948900 -389.53232 -389.53232 -0.264454 0.090528699 -0.41961267 -0.46427803 -389.53232 0 949000 -389.53232 -389.53232 -0.72798815 -1.7128722 -0.10558073 -0.3655115 -389.53232 0 949100 -389.53232 -389.53232 -0.020624601 -0.15385365 -0.35927044 0.45125029 -389.53232 0 949174 -389.53232 -389.53232 0.0038686035 -0.00035293688 0.018206258 -0.0062475104 -389.53232 0 Loop time of 0.36713 on 1 procs for 449 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 = -389.532182937 -389.532323616 -389.532323616 Force two-norm initial, final = 0.304114 2.29839e-05 Force max component initial, final = 0.247332 2.16116e-05 Final line search alpha, max atom move = 1 2.16116e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30579 | 0.30579 | 0.30579 | 0.0 | 83.29 Neigh | 0.010593 | 0.010593 | 0.010593 | 0.0 | 2.89 Comm | 0.011644 | 0.011644 | 0.011644 | 0.0 | 3.17 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.13 Other | | 0.03856 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 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 : 949174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949174 -389.5014 -389.5014 22.646198 -48.553638 -59.073761 175.566 -389.5014 0 949200 -389.50154 -389.50154 -15.048672 -26.962865 9.0646575 -27.247808 -389.50154 0 949300 -389.50156 -389.50156 0.32155895 0.045687667 0.68400653 0.23498266 -389.50156 0 949400 -389.50157 -389.50157 0.41056859 -0.26056372 1.1519687 0.34030084 -389.50157 0 949500 -389.50157 -389.50157 0.37795166 0.90028364 -0.21838027 0.45195162 -389.50157 0 949600 -389.50157 -389.50157 -0.024747801 -0.01945565 -0.021674814 -0.033112938 -389.50157 0 949700 -389.50157 -389.50157 0.0040045893 0.0055038277 0.0035998778 0.0029100624 -389.50157 0 949800 -389.50157 -389.50157 -4.5200392e-05 -4.1504425e-05 -5.2755268e-05 -4.1341484e-05 -389.50157 0 949900 -389.50157 -389.50157 7.7861504e-08 -1.3823415e-06 -8.2267286e-07 2.4385989e-06 -389.50157 0 950000 -389.50157 -389.50157 -1.4261519e-08 -1.770873e-08 -5.3077506e-09 -1.9768075e-08 -389.50157 0 950100 -389.50157 -389.50157 2.9837012e-09 -5.4916146e-09 8.4956464e-09 5.9470717e-09 -389.50157 0 950164 -389.50157 -389.50157 1.6991053e-09 8.5731079e-09 -1.3131072e-09 -2.1626847e-09 -389.50157 0 Loop time of 0.818162 on 1 procs for 990 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501395267 -389.501565281 -389.501565281 Force two-norm initial, final = 0.228639 1.09759e-11 Force max component initial, final = 0.208398 1.01772e-11 Final line search alpha, max atom move = 1 1.01772e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68865 | 0.68865 | 0.68865 | 0.0 | 84.17 Neigh | 0.014653 | 0.014653 | 0.014653 | 0.0 | 1.79 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 3.18 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.14 Other | | 0.08753 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 950164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950164 -389.47821 -389.47821 109.59931 195.62814 -47.107588 180.27738 -389.47821 0 950200 -389.47845 -389.47845 6.9225392 7.8193009 11.799881 1.1484361 -389.47845 0 950300 -389.47848 -389.47848 -0.30644914 -0.17089556 -0.50681712 -0.24163473 -389.47848 0 950400 -389.47848 -389.47848 0.30629504 0.21957389 0.45441635 0.24489487 -389.47848 0 950500 -389.47848 -389.47848 0.0093866962 0.076163714 -0.054469423 0.0064657972 -389.47848 0 950600 -389.47848 -389.47848 0.36353767 0.50873236 0.30971547 0.27216518 -389.47848 0 950700 -389.47848 -389.47848 -0.011555197 -0.002621179 -0.0093790616 -0.022665351 -389.47848 0 950800 -389.47848 -389.47848 0.000226541 0.00013846873 0.00024573819 0.00029541606 -389.47848 0 950900 -389.47848 -389.47848 3.2182829e-05 0.00010312923 7.6408055e-05 -8.2988801e-05 -389.47848 0 950985 -389.47848 -389.47848 -9.7215224e-07 -1.0841834e-07 -2.2276096e-06 -5.8042883e-07 -389.47848 0 Loop time of 0.692279 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478209334 -389.478483299 -389.478483299 Force two-norm initial, final = 0.322341 2.7492e-09 Force max component initial, final = 0.232221 2.64535e-09 Final line search alpha, max atom move = 1 2.64535e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57787 | 0.57787 | 0.57787 | 0.0 | 83.47 Neigh | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.30 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 3.21 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.13 Other | | 0.07518 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 950985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950985 -389.46337 -389.46337 14.051689 -2.0362712 -46.905493 91.096833 -389.46337 0 951000 -389.4634 -389.4634 15.631083 6.8251252 19.303613 20.76451 -389.4634 0 951100 -389.46342 -389.46342 -0.12181379 -0.13750549 -0.12975058 -0.098185287 -389.46342 0 951200 -389.46342 -389.46342 -0.21457971 -0.27202294 -0.16891522 -0.20280097 -389.46342 0 951300 -389.46342 -389.46342 -0.41126747 -0.33938298 -0.46512385 -0.42929557 -389.46342 0 951400 -389.46342 -389.46342 0.074124454 0.10697085 0.048920942 0.066481569 -389.46342 0 951500 -389.46342 -389.46342 -5.3480918e-05 0.00041203379 -0.00035115139 -0.00022132516 -389.46342 0 951600 -389.46342 -389.46342 0.00174809 0.00265211 0.0020835674 0.00050859262 -389.46342 0 951700 -389.46342 -389.46342 -1.8515628e-06 -5.3687986e-05 7.7387237e-05 -2.9253939e-05 -389.46342 0 951800 -389.46342 -389.46342 -5.4880276e-09 -7.4861838e-09 -9.8874229e-09 9.0952406e-10 -389.46342 0 951839 -389.46342 -389.46342 5.9418097e-09 1.0063406e-09 6.0419945e-09 1.0777094e-08 -389.46342 0 Loop time of 0.693025 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463367268 -389.463419679 -389.463419679 Force two-norm initial, final = 0.12223 1.81806e-11 Force max component initial, final = 0.108155 1.2794e-11 Final line search alpha, max atom move = 1 1.2794e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58572 | 0.58572 | 0.58572 | 0.0 | 84.52 Neigh | 0.0094259 | 0.0094259 | 0.0094259 | 0.0 | 1.36 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 3.15 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.13 Other | | 0.07497 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 951839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951839 -389.44769 -389.44769 48.386377 29.170231 -6.807285 122.79619 -389.44769 0 951900 -389.44777 -389.44777 -0.84007481 -1.4633325 0.18164152 -1.2385334 -389.44777 0 952000 -389.44778 -389.44778 -0.13894543 -0.1687899 -0.25869282 0.010646435 -389.44778 0 952100 -389.44778 -389.44778 0.075225887 0.068854296 0.14361657 0.013206794 -389.44778 0 952200 -389.44778 -389.44778 -0.071952379 -0.090593445 -0.06642917 -0.058834521 -389.44778 0 952300 -389.44778 -389.44778 0.01477318 0.013640567 0.01350402 0.017174955 -389.44778 0 952362 -389.44778 -389.44778 -9.7388336e-06 -4.9228606e-06 -1.0017698e-05 -1.4275943e-05 -389.44778 0 Loop time of 0.424635 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447685922 -389.447780566 -389.447780566 Force two-norm initial, final = 0.15113 4.50761e-08 Force max component initial, final = 0.145795 1.69487e-08 Final line search alpha, max atom move = 1 1.69487e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34956 | 0.34956 | 0.34956 | 0.0 | 82.32 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 3.66 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.28 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.13 Other | | 0.04496 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 952362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952362 -389.43497 -389.43497 -40.627469 -193.23332 3.5655201 67.785397 -389.43497 0 952400 -389.43503 -389.43503 0.1112988 -1.7654402 3.3065077 -1.207171 -389.43503 0 952500 -389.43504 -389.43504 0.14567714 1.285449 0.17955105 -1.0279686 -389.43504 0 952600 -389.43504 -389.43504 0.0025810208 0.022960974 -0.050785913 0.035568002 -389.43504 0 952700 -389.43504 -389.43504 -0.00089719426 0.0041519114 -0.011984866 0.0051413716 -389.43504 0 952800 -389.43504 -389.43504 -5.2917943e-05 -8.9006659e-05 -0.00015944732 8.9700153e-05 -389.43504 0 952900 -389.43504 -389.43504 -3.753958e-08 -1.4358024e-08 -9.1171106e-08 -7.0896095e-09 -389.43504 0 952914 -389.43504 -389.43504 -8.0555105e-09 -3.100731e-08 -8.4066688e-09 1.5247447e-08 -389.43504 0 Loop time of 0.463559 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 = -389.434974591 -389.4350365 -389.4350365 Force two-norm initial, final = 0.243371 4.44788e-11 Force max component initial, final = 0.229442 3.68255e-11 Final line search alpha, max atom move = 1 3.68255e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39068 | 0.39068 | 0.39068 | 0.0 | 84.28 Neigh | 0.0067031 | 0.0067031 | 0.0067031 | 0.0 | 1.45 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 3.19 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.14 Other | | 0.05063 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 952914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952914 -389.43297 -389.43297 0.096002534 -96.32757 31.694074 64.921505 -389.43297 0 953000 -389.433 -389.433 4.0457748 7.8691869 3.1641372 1.1040003 -389.433 0 953100 -389.433 -389.433 0.45632809 0.069576949 0.39634043 0.9030669 -389.433 0 953200 -389.43301 -389.43301 0.36148557 0.72395034 0.41561177 -0.055105399 -389.43301 0 953300 -389.43301 -389.43301 0.5309597 0.8244224 -0.010938609 0.77939531 -389.43301 0 953400 -389.43301 -389.43301 0.020612183 0.023104775 0.0050149142 0.03371686 -389.43301 0 953500 -389.43301 -389.43301 0.083924659 0.053034191 0.1223226 0.076417188 -389.43301 0 953600 -389.43301 -389.43301 0.0048284486 0.01073904 0.0035702834 0.00017602208 -389.43301 0 953700 -389.43301 -389.43301 -1.1694038e-05 -0.00012891562 0.00040394916 -0.00031011565 -389.43301 0 953767 -389.43301 -389.43301 -5.5421176e-06 -8.8053806e-07 -1.4524736e-05 -1.2210788e-06 -389.43301 0 Loop time of 0.615729 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432965263 -389.433005355 -389.433005355 Force two-norm initial, final = 0.143195 1.73921e-08 Force max component initial, final = 0.114375 1.72457e-08 Final line search alpha, max atom move = 1 1.72457e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52756 | 0.52756 | 0.52756 | 0.0 | 85.68 Neigh | 0.0039766 | 0.0039766 | 0.0039766 | 0.0 | 0.65 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 3.07 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.13 Other | | 0.06433 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 953767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953767 -389.43693 -389.43693 93.0031 104.43351 47.635212 126.94058 -389.43693 0 953800 -389.43706 -389.43706 -2.6383902 -0.29423977 -1.4355416 -6.1853892 -389.43706 0 953900 -389.43708 -389.43708 1.4960854 0.86850758 0.22685022 3.3928985 -389.43708 0 954000 -389.43708 -389.43708 0.23412322 0.51594138 0.028441173 0.1579871 -389.43708 0 954100 -389.43708 -389.43708 0.0073831194 0.0051269503 0.0078300855 0.0091923225 -389.43708 0 954200 -389.43708 -389.43708 -0.00020302348 -0.00018608088 -0.00021771056 -0.00020527902 -389.43708 0 954207 -389.43708 -389.43708 0.0012575595 0.0016883831 -0.0035113695 0.0055956648 -389.43708 0 Loop time of 0.351674 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436930459 -389.437084758 -389.437084758 Force two-norm initial, final = 0.204233 8.24014e-06 Force max component initial, final = 0.150727 6.64426e-06 Final line search alpha, max atom move = 1 6.64426e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28883 | 0.28883 | 0.28883 | 0.0 | 82.13 Neigh | 0.014537 | 0.014537 | 0.014537 | 0.0 | 4.13 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 3.27 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.13 Other | | 0.03627 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 954207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954207 -389.44347 -389.44347 152.12669 218.95854 28.157154 209.26438 -389.44347 0 954300 -389.44396 -389.44396 -4.9906678 -6.1434847 -2.4627847 -6.3657339 -389.44396 0 954400 -389.44398 -389.44398 1.3569316 1.5392916 0.454616 2.0768872 -389.44398 0 954500 -389.44398 -389.44398 -0.54985261 -0.47541205 -0.6203636 -0.55378219 -389.44398 0 954600 -389.44398 -389.44398 -0.0031249862 -0.003438248 -0.0019007652 -0.0040359454 -389.44398 0 954700 -389.44398 -389.44398 -0.00052226114 -0.0016246401 0.0027417353 -0.0026838786 -389.44398 0 954800 -389.44398 -389.44398 -7.1250303e-07 1.4974664e-06 -6.807159e-06 3.1721835e-06 -389.44398 0 954900 -389.44398 -389.44398 -1.0025617e-06 -8.0741538e-07 -1.1552297e-06 -1.0450399e-06 -389.44398 0 955000 -389.44398 -389.44398 -2.0516906e-08 -9.1339078e-08 4.3649551e-08 -1.3861191e-08 -389.44398 0 955100 -389.44398 -389.44398 2.5821299e-09 2.6493549e-09 4.1701085e-09 9.2692636e-10 -389.44398 0 955136 -389.44398 -389.44398 7.7883559e-10 -1.9406803e-09 2.7264279e-09 1.5507592e-09 -389.44398 0 Loop time of 0.711275 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 = -389.443470239 -389.44397986 -389.44397986 Force two-norm initial, final = 0.362918 8.04115e-12 Force max component initial, final = 0.260031 3.23939e-12 Final line search alpha, max atom move = 1 3.23939e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59138 | 0.59138 | 0.59138 | 0.0 | 83.14 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 3.21 Comm | 0.022737 | 0.022737 | 0.022737 | 0.0 | 3.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.13 Other | | 0.07324 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 955136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955136 -389.45264 -389.45264 148.20958 189.25714 1.1128517 254.25874 -389.45264 0 955200 -389.4533 -389.4533 15.085858 29.199908 16.92719 -0.8695226 -389.4533 0 955300 -389.45333 -389.45333 -0.55150735 -0.44271739 0.26032302 -1.4721277 -389.45333 0 955400 -389.45333 -389.45333 -1.1574846 -1.1191072 -1.1549891 -1.1983573 -389.45333 0 955500 -389.45333 -389.45333 -0.038898031 0.060742436 -0.26240553 0.084969005 -389.45333 0 955600 -389.45333 -389.45333 0.0010180726 -0.0048710653 0.0055602335 0.0023650497 -389.45333 0 955700 -389.45333 -389.45333 -0.00012059774 -0.00041912767 5.3059584e-05 4.2748794e-06 -389.45333 0 955708 -389.45333 -389.45333 -0.0011673333 0.0038608473 -0.0045548289 -0.0028080182 -389.45333 0 Loop time of 0.446591 on 1 procs for 572 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 = -389.452638111 -389.45333323 -389.45333323 Force two-norm initial, final = 0.378123 7.89339e-06 Force max component initial, final = 0.302046 5.41369e-06 Final line search alpha, max atom move = 1 5.41369e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37007 | 0.37007 | 0.37007 | 0.0 | 82.87 Neigh | 0.015087 | 0.015087 | 0.015087 | 0.0 | 3.38 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 3.23 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.0463 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 955708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955708 -389.46238 -389.46238 154.65273 117.88354 8.699999 337.37466 -389.46238 0 955800 -389.46332 -389.46332 8.2158841 16.192467 14.034491 -5.5793065 -389.46332 0 955900 -389.46334 -389.46334 -0.0886793 0.055102124 -0.12312017 -0.19801985 -389.46334 0 956000 -389.46334 -389.46334 -0.40654 -0.35727133 -0.34348435 -0.51886432 -389.46334 0 956100 -389.46334 -389.46334 0.34751084 0.91238503 0.12425573 0.0058917668 -389.46334 0 956200 -389.46334 -389.46334 -0.048939955 -0.03980662 -0.071315736 -0.03569751 -389.46334 0 956300 -389.46334 -389.46334 -0.033025445 -0.11773834 0.029910956 -0.011248953 -389.46334 0 956400 -389.46334 -389.46334 -0.0052456757 -0.0041917829 -0.007360254 -0.0041849901 -389.46334 0 956500 -389.46334 -389.46334 0.00069064863 0.00067483235 0.00087100601 0.00052610753 -389.46334 0 956600 -389.46334 -389.46334 -2.9898661e-05 -3.7839307e-05 -3.5909092e-05 -1.5947582e-05 -389.46334 0 956694 -389.46334 -389.46334 4.4562108e-09 -1.728594e-07 1.2611761e-09 1.8496685e-07 -389.46334 0 Loop time of 0.801696 on 1 procs for 986 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 = -389.462375723 -389.463340049 -389.463340049 Force two-norm initial, final = 0.426677 3.73685e-10 Force max component initial, final = 0.400909 2.19755e-10 Final line search alpha, max atom move = 1 2.19755e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66075 | 0.66075 | 0.66075 | 0.0 | 82.42 Neigh | 0.028256 | 0.028256 | 0.028256 | 0.0 | 3.52 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 3.30 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.13 Other | | 0.08497 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 956694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956694 -389.47096 -389.47096 198.03459 90.921129 38.099662 465.08299 -389.47096 0 956700 -389.47169 -389.47169 -12.266196 -4.4831945 0.12196263 -32.437356 -389.47169 0 956800 -389.47239 -389.47239 -0.78447892 -0.68038814 -0.95814817 -0.71490046 -389.47239 0 956900 -389.47239 -389.47239 -0.28716717 -1.0031229 0.25026037 -0.10863897 -389.47239 0 957000 -389.47239 -389.47239 -0.1838198 -0.22098114 -0.50244849 0.17197025 -389.47239 0 957100 -389.47239 -389.47239 0.055436719 0.062959936 0.0010349307 0.10231529 -389.47239 0 957200 -389.47239 -389.47239 0.086714204 0.099597833 0.051836197 0.10870858 -389.47239 0 957300 -389.47239 -389.47239 0.013584323 0.0090015521 0.040463667 -0.0087122507 -389.47239 0 957400 -389.47239 -389.47239 0.0222905 -0.040436438 0.058770909 0.048537029 -389.47239 0 957500 -389.47239 -389.47239 0.0033301122 0.0013673138 0.0065934365 0.0020295864 -389.47239 0 957600 -389.47239 -389.47239 0.00053769144 0.00073384801 0.00043032414 0.00044890217 -389.47239 0 957617 -389.47239 -389.47239 -3.0632857e-05 -3.37648e-05 -1.8866785e-05 -3.9266987e-05 -389.47239 0 Loop time of 0.760094 on 1 procs for 923 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 = -389.470958512 -389.472394721 -389.472394721 Force two-norm initial, final = 0.567743 1.58293e-07 Force max component initial, final = 0.552865 4.66681e-08 Final line search alpha, max atom move = 1 4.66681e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63396 | 0.63396 | 0.63396 | 0.0 | 83.41 Neigh | 0.01719 | 0.01719 | 0.01719 | 0.0 | 2.26 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 3.22 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.14 Other | | 0.08325 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 957617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957617 -389.47067 -389.47067 -18.109546 -41.203556 29.770097 -42.895178 -389.47067 0 957700 -389.47068 -389.47068 -0.66990314 -1.2317412 -0.20107237 -0.57689587 -389.47068 0 957800 -389.47068 -389.47068 -0.4162311 -0.63903411 -0.1915289 -0.41813029 -389.47068 0 957900 -389.47068 -389.47068 -0.19706145 -0.1466211 -0.27758994 -0.16697331 -389.47068 0 958000 -389.47068 -389.47068 -0.0072334634 -0.01869003 -0.0088780835 0.0058677227 -389.47068 0 958100 -389.47068 -389.47068 0.0033785423 -0.0044191201 0.00076793849 0.013786808 -389.47068 0 958141 -389.47068 -389.47068 -0.00079562598 -0.0010871954 -0.00097626841 -0.00032341416 -389.47068 0 Loop time of 0.431717 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470673253 -389.47068492 -389.47068492 Force two-norm initial, final = 0.0792376 1.81421e-06 Force max component initial, final = 0.0510085 1.29285e-06 Final line search alpha, max atom move = 1 1.29285e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36566 | 0.36566 | 0.36566 | 0.0 | 84.70 Neigh | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 0.68 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 3.21 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.14 Other | | 0.04857 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 958141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958141 -389.45355 -389.45355 -178.46166 -134.88516 14.30606 -414.80587 -389.45355 0 958200 -389.45451 -389.45451 0.63102078 4.9089649 0.68663439 -3.7025369 -389.45451 0 958300 -389.45468 -389.45468 -28.235902 -25.764659 -30.58166 -28.361387 -389.45468 0 958400 -389.45469 -389.45469 0.15869195 0.23389402 0.080576979 0.16160486 -389.45469 0 958500 -389.45469 -389.45469 0.50943327 0.54566806 0.50021614 0.48241561 -389.45469 0 958600 -389.45469 -389.45469 0.11984521 0.10361961 0.13323232 0.1226837 -389.45469 0 958700 -389.45469 -389.45469 0.00034308116 5.7559154e-05 0.00066345966 0.00030822468 -389.45469 0 958800 -389.45469 -389.45469 0.0017550165 0.0015654888 0.0023582248 0.0013413359 -389.45469 0 958900 -389.45469 -389.45469 0.00010982188 0.00011358195 0.00011259054 0.00010329315 -389.45469 0 959000 -389.45469 -389.45469 7.418901e-08 -6.7694786e-08 1.5549876e-07 1.3476306e-07 -389.45469 0 959034 -389.45469 -389.45469 -3.2387966e-09 -3.3175657e-09 -3.814867e-09 -2.5839572e-09 -389.45469 0 Loop time of 0.71969 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 = -389.453554191 -389.454685901 -389.454685901 Force two-norm initial, final = 0.521027 1.34439e-11 Force max component initial, final = 0.49325 4.53369e-12 Final line search alpha, max atom move = 1 4.53369e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59005 | 0.59005 | 0.59005 | 0.0 | 81.99 Neigh | 0.02967 | 0.02967 | 0.02967 | 0.0 | 4.12 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 3.28 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.13 Other | | 0.07529 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 959034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959034 -389.42116 -389.42116 -121.70123 -134.40375 22.040038 -252.73998 -389.42116 0 959100 -389.42156 -389.42156 4.3258718 -12.785997 22.323145 3.440468 -389.42156 0 959200 -389.4216 -389.4216 -0.11687848 -0.40954645 0.16948662 -0.1105756 -389.4216 0 959300 -389.4216 -389.4216 0.27045981 0.40796012 0.32896479 0.074454507 -389.4216 0 959400 -389.4216 -389.4216 0.069733641 0.050203318 0.069766366 0.089231238 -389.4216 0 959500 -389.4216 -389.4216 0.0018311481 0.0019808764 0.0016595807 0.0018529874 -389.4216 0 959518 -389.4216 -389.4216 -1.1759159e-06 -8.4416008e-06 1.9276807e-05 -1.4362954e-05 -389.4216 0 Loop time of 0.423795 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421156153 -389.421602731 -389.421602731 Force two-norm initial, final = 0.343296 1.48741e-07 Force max component initial, final = 0.300427 3.31487e-08 Final line search alpha, max atom move = 1 3.31487e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34059 | 0.34059 | 0.34059 | 0.0 | 80.37 Neigh | 0.023534 | 0.023534 | 0.023534 | 0.0 | 5.55 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 3.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.13 Other | | 0.04462 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 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 : 959518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959518 -389.36356 -389.36356 -11.560614 -101.60613 18.633807 48.290484 -389.36356 0 959600 -389.3642 -389.3642 1.7789889 9.5224214 -2.1834821 -2.0019728 -389.3642 0 959700 -389.3642 -389.3642 0.034174408 0.026910831 -0.040098056 0.11571045 -389.3642 0 959800 -389.3642 -389.3642 0.025557005 0.076801209 0.064937565 -0.065067759 -389.3642 0 959900 -389.3642 -389.3642 0.0093065191 0.0093705597 0.0096832362 0.0088657613 -389.3642 0 960000 -389.3642 -389.3642 -0.00086334906 -0.0012919089 -0.00065666722 -0.00064147112 -389.3642 0 960028 -389.3642 -389.3642 -2.1197611e-05 1.3600896e-05 6.615014e-05 -0.00014334387 -389.3642 0 Loop time of 0.389565 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363558285 -389.364200667 -389.364200667 Force two-norm initial, final = 0.16664 2.34795e-07 Force max component initial, final = 0.120749 1.70337e-07 Final line search alpha, max atom move = 1 1.70337e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32662 | 0.32662 | 0.32662 | 0.0 | 83.84 Neigh | 0.0088103 | 0.0088103 | 0.0088103 | 0.0 | 2.26 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 3.21 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.13 Other | | 0.04102 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 960028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960028 -389.27927 -389.27927 112.61902 -19.790731 15.382234 342.26556 -389.27927 0 960100 -389.28179 -389.28179 -11.828075 -9.9330209 -13.053084 -12.498121 -389.28179 0 960200 -389.28181 -389.28181 0.069555267 0.077887022 0.069019025 0.061759753 -389.28181 0 960300 -389.28181 -389.28181 0.00523563 -0.016133709 0.01027484 0.02156576 -389.28181 0 960400 -389.28181 -389.28181 -0.051604383 -0.060195555 -0.048375243 -0.046242352 -389.28181 0 960424 -389.28181 -389.28181 -7.1468608e-05 0.0029325495 0.0034117147 -0.00655867 -389.28181 0 Loop time of 0.314105 on 1 procs for 396 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 = -389.279274148 -389.281807335 -389.281807335 Force two-norm initial, final = 0.449004 9.83178e-06 Force max component initial, final = 0.406759 7.79354e-06 Final line search alpha, max atom move = 1 7.79354e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24788 | 0.24788 | 0.24788 | 0.0 | 78.92 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 7.62 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 3.44 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.13 Other | | 0.031 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 960424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960424 -389.17494 -389.17494 216.7903 75.021288 28.629822 546.7198 -389.17494 0 960500 -389.17962 -389.17962 5.9601641 5.2154052 6.1666529 6.4984342 -389.17962 0 960600 -389.17968 -389.17968 1.4601 1.3767445 1.3857997 1.6177558 -389.17968 0 960700 -389.17968 -389.17968 0.0029685854 0.024117382 -0.0046085634 -0.010603062 -389.17968 0 960800 -389.17968 -389.17968 0.086789004 0.060961359 0.093999827 0.10540583 -389.17968 0 960900 -389.17968 -389.17968 1.3495909e-06 -4.382709e-05 -3.8840349e-05 8.6716211e-05 -389.17968 0 960929 -389.17968 -389.17968 -0.0078605331 -0.009289577 -0.0055369121 -0.0087551101 -389.17968 0 Loop time of 0.386486 on 1 procs for 505 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 = -389.174943699 -389.179683189 -389.179683189 Force two-norm initial, final = 0.704845 1.6561e-05 Force max component initial, final = 0.649836 1.10465e-05 Final line search alpha, max atom move = 1 1.10465e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30863 | 0.30863 | 0.30863 | 0.0 | 79.85 Neigh | 0.025629 | 0.025629 | 0.025629 | 0.0 | 6.63 Comm | 0.013051 | 0.013051 | 0.013051 | 0.0 | 3.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.0386 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 960929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960929 -389.06059 -389.06059 353.4486 228.06724 92.286399 739.99217 -389.06059 0 961000 -389.06784 -389.06784 43.307351 43.29016 64.10601 22.525882 -389.06784 0 961100 -389.06794 -389.06794 -0.0076478095 -0.15066355 0.60674159 -0.47902147 -389.06794 0 961200 -389.06794 -389.06794 -0.67469016 -0.65740925 -1.1781886 -0.18847266 -389.06794 0 961300 -389.06794 -389.06794 -0.019564683 0.034288314 0.034380219 -0.12736258 -389.06794 0 961400 -389.06794 -389.06794 0.026520449 0.032259427 -0.022050193 0.069352113 -389.06794 0 961403 -389.06794 -389.06794 0.007024539 -0.018558697 -0.0019255377 0.041557851 -389.06794 0 Loop time of 0.386899 on 1 procs for 474 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 = -389.060589201 -389.067940551 -389.067940551 Force two-norm initial, final = 0.978594 5.67572e-05 Force max component initial, final = 0.879813 4.94117e-05 Final line search alpha, max atom move = 1 4.94117e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30284 | 0.30284 | 0.30284 | 0.0 | 78.27 Neigh | 0.030967 | 0.030967 | 0.030967 | 0.0 | 8.00 Comm | 0.013506 | 0.013506 | 0.013506 | 0.0 | 3.49 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.039 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 961403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961403 -388.94801 -388.94801 485.26472 397.7743 170.22012 887.79974 -388.94801 0 961500 -388.9578 -388.9578 -1.7806767 -0.42008397 -4.5491941 -0.37275201 -388.9578 0 961600 -388.95786 -388.95786 0.31371113 0.3473798 0.12980961 0.46394397 -388.95786 0 961700 -388.95786 -388.95786 -0.082259846 0.76202065 0.090473283 -1.0992735 -388.95786 0 961800 -388.95786 -388.95786 -0.0018717597 -0.0034768121 -8.7587295e-05 -0.0020508797 -388.95786 0 961900 -388.95786 -388.95786 0.0028990504 0.0043552599 0.0017950201 0.0025468711 -388.95786 0 962000 -388.95786 -388.95786 -2.0395794e-05 -1.7708993e-05 -2.2825374e-05 -2.0653016e-05 -388.95786 0 962100 -388.95786 -388.95786 5.9450782e-07 5.5407222e-07 6.4623073e-07 5.8322052e-07 -388.95786 0 962145 -388.95786 -388.95786 4.3263975e-09 3.1324259e-09 3.393628e-09 6.4531387e-09 -388.95786 0 Loop time of 0.580963 on 1 procs for 742 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 = -388.948011381 -388.957860911 -388.957860911 Force two-norm initial, final = 1.22629 2.83129e-11 Force max component initial, final = 1.05605 7.6772e-12 Final line search alpha, max atom move = 1 7.6772e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46928 | 0.46928 | 0.46928 | 0.0 | 80.78 Neigh | 0.031348 | 0.031348 | 0.031348 | 0.0 | 5.40 Comm | 0.019663 | 0.019663 | 0.019663 | 0.0 | 3.38 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.05981 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 962145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962145 -388.84223 -388.84223 367.44102 203.11018 64.692103 834.52077 -388.84223 0 962200 -388.85076 -388.85076 -8.8530852 -26.433038 8.4412635 -8.5674808 -388.85076 0 962300 -388.85113 -388.85113 5.0040138 4.8546601 -0.090327063 10.247708 -388.85113 0 962400 -388.85113 -388.85113 -0.26712299 -0.54643998 0.20695127 -0.46188028 -388.85113 0 962500 -388.85113 -388.85113 -0.21492255 -0.27601743 -0.22606323 -0.142687 -388.85113 0 962600 -388.85113 -388.85113 -0.46362069 -0.55245681 -0.64808435 -0.19032091 -388.85113 0 962700 -388.85113 -388.85113 -0.088426929 -0.085293813 -0.056382915 -0.12360406 -388.85113 0 962800 -388.85113 -388.85113 -0.050966079 0.0069416327 -0.023456623 -0.13638325 -388.85113 0 962900 -388.85113 -388.85113 0.0064913874 0.0089255476 0.012248909 -0.0017002948 -388.85113 0 963000 -388.85113 -388.85113 0.00058935638 0.00089492325 7.2497628e-05 0.00080064826 -388.85113 0 963100 -388.85113 -388.85113 1.002092e-05 7.968167e-06 1.4137573e-05 7.9570201e-06 -388.85113 0 963200 -388.85113 -388.85113 -5.5926394e-09 3.0483421e-07 3.389296e-08 -3.5550509e-07 -388.85113 0 963300 -388.85113 -388.85113 1.3320253e-08 -1.7226444e-08 9.1445007e-08 -3.4257805e-08 -388.85113 0 963329 -388.85113 -388.85113 -7.9341652e-08 1.4504652e-08 -1.4650175e-07 -1.0602786e-07 -388.85113 0 Loop time of 0.865914 on 1 procs for 1184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842234362 -388.851132701 -388.851132701 Force two-norm initial, final = 1.07499 2.16422e-10 Force max component initial, final = 0.993337 1.74478e-10 Final line search alpha, max atom move = 1 1.74478e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72257 | 0.72257 | 0.72257 | 0.0 | 83.45 Neigh | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.74 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 3.22 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.13 Other | | 0.09026 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963329 -388.73975 -388.73975 427.39461 303.0265 99.123313 880.03403 -388.73975 0 963400 -388.75027 -388.75027 -54.780455 -12.027182 -191.29681 38.982624 -388.75027 0 963500 -388.75058 -388.75058 2.8977396 7.5282767 -1.6345539 2.7994959 -388.75058 0 963600 -388.7506 -388.7506 0.48393402 0.36967538 0.41902271 0.66310398 -388.7506 0 963700 -388.7506 -388.7506 -0.042015501 -0.43491352 0.73065366 -0.42178664 -388.7506 0 963800 -388.7506 -388.7506 -0.032073139 -0.11316554 0.035283338 -0.018337217 -388.7506 0 963900 -388.7506 -388.7506 0.00018431799 0.012829654 -0.009406755 -0.0028699455 -388.7506 0 963957 -388.7506 -388.7506 -6.6298155e-05 -4.2432566e-05 -6.3802889e-05 -9.2659011e-05 -388.7506 0 Loop time of 0.488141 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739747336 -388.75059703 -388.75059703 Force two-norm initial, final = 1.16225 3.8245e-07 Force max component initial, final = 1.04808 1.10342e-07 Final line search alpha, max atom move = 1 1.10342e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38679 | 0.38679 | 0.38679 | 0.0 | 79.24 Neigh | 0.035542 | 0.035542 | 0.035542 | 0.0 | 7.28 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 3.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.12 Other | | 0.04833 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 963957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963957 -388.75486 -388.75486 7.0347752 14.685781 15.675322 -9.2567769 -388.75486 0 964000 -388.75487 -388.75487 0.19739749 0.20793352 0.18605755 0.19820139 -388.75487 0 964100 -388.75487 -388.75487 0.052350054 0.025967013 0.067100292 0.063982856 -388.75487 0 964136 -388.75487 -388.75487 0.00094135238 -0.0052875333 0.0055012493 0.0026103411 -388.75487 0 Loop time of 0.136976 on 1 procs for 179 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 = -388.754861868 -388.754867714 -388.754867714 Force two-norm initial, final = 0.0289176 1.02541e-05 Force max component initial, final = 0.0186824 6.55651e-06 Final line search alpha, max atom move = 1 6.55651e-06 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11356 | 0.11356 | 0.11356 | 0.0 | 82.91 Neigh | 0.0042179 | 0.0042179 | 0.0042179 | 0.0 | 3.08 Comm | 0.0045247 | 0.0045247 | 0.0045247 | 0.0 | 3.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.12 Other | | 0.01446 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 964136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964136 -388.6599 -388.6599 484.53275 412.4733 172.19138 868.93357 -388.6599 0 964200 -388.67298 -388.67298 -38.500986 -92.689792 -72.058275 49.245109 -388.67298 0 964300 -388.67396 -388.67396 -38.913761 -29.723523 -36.752402 -50.265357 -388.67396 0 964400 -388.67406 -388.67406 2.5156611 2.6259829 2.5842467 2.3367538 -388.67406 0 964500 -388.67407 -388.67407 -0.60902517 -0.59273578 -0.65904505 -0.57529466 -388.67407 0 964600 -388.67407 -388.67407 0.16101798 0.21587415 0.12918681 0.13799297 -388.67407 0 964700 -388.67407 -388.67407 -0.074954257 -0.072775976 -0.088541984 -0.063544812 -388.67407 0 964800 -388.67407 -388.67407 0.014472402 -0.044850167 0.11155199 -0.023284622 -388.67407 0 964900 -388.67407 -388.67407 -0.00066337052 -0.0044300975 -4.8420412e-05 0.0024884063 -388.67407 0 965000 -388.67407 -388.67407 -0.00016602243 -0.00023392024 -0.00015146891 -0.00011267815 -388.67407 0 965100 -388.67407 -388.67407 -9.3481546e-07 2.2357553e-06 -2.7217288e-08 -5.0129844e-06 -388.67407 0 965119 -388.67407 -388.67407 6.1371467e-06 6.8084423e-06 6.5450935e-06 5.0579042e-06 -388.67407 0 Loop time of 0.831661 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659896178 -388.674066591 -388.674066591 Force two-norm initial, final = 1.20743 1.57541e-08 Force max component initial, final = 1.03563 8.12433e-09 Final line search alpha, max atom move = 1 8.12433e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65505 | 0.65505 | 0.65505 | 0.0 | 78.76 Neigh | 0.062079 | 0.062079 | 0.062079 | 0.0 | 7.46 Comm | 0.028383 | 0.028383 | 0.028383 | 0.0 | 3.41 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.13 Other | | 0.08487 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 162 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 : 965119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965119 -388.60794 -388.60794 428.49882 417.79402 218.80951 648.89292 -388.60794 0 965200 -388.626 -388.626 -321.12672 -340.15007 -346.02046 -277.20964 -388.626 0 965300 -388.62748 -388.62748 -17.778703 -11.041528 -18.003398 -24.291184 -388.62748 0 965400 -388.62756 -388.62756 0.59951107 0.93214094 -0.69144299 1.5578353 -388.62756 0 965500 -388.62756 -388.62756 -0.053409744 0.018699153 -0.091162625 -0.087765759 -388.62756 0 965600 -388.62757 -388.62757 -0.31298601 -0.82563407 0.37838012 -0.4917041 -388.62757 0 965700 -388.62757 -388.62757 -0.065198266 -0.14834835 -0.12577984 0.07853339 -388.62757 0 965800 -388.62757 -388.62757 -0.17692455 -0.26113529 -0.041384894 -0.22825347 -388.62757 0 965900 -388.62757 -388.62757 -0.0028213046 -0.0055713102 0.0011467155 -0.0040393192 -388.62757 0 966000 -388.62757 -388.62757 -0.00078752683 -0.00075366102 -0.00092106166 -0.00068785781 -388.62757 0 966100 -388.62757 -388.62757 -4.499818e-06 -2.4579131e-06 -5.6165846e-06 -5.4249564e-06 -388.62757 0 966174 -388.62757 -388.62757 1.1957757e-07 1.0106379e-07 -7.541186e-07 1.0117875e-06 -388.62757 0 Loop time of 0.908554 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607943843 -388.627565259 -388.627565259 Force two-norm initial, final = 0.99035 2.05972e-09 Force max component initial, final = 0.774286 1.2068e-09 Final line search alpha, max atom move = 1 1.2068e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70334 | 0.70334 | 0.70334 | 0.0 | 77.41 Neigh | 0.079794 | 0.079794 | 0.079794 | 0.0 | 8.78 Comm | 0.032036 | 0.032036 | 0.032036 | 0.0 | 3.53 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.12 Other | | 0.09207 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 189 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 : 966174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966174 -388.60034 -388.60034 364.55457 393.66236 142.19248 557.80886 -388.60034 0 966200 -388.61118 -388.61118 118.43352 179.59355 146.59025 29.116753 -388.61118 0 966300 -388.61498 -388.61498 3.2044955 7.7538415 5.7586591 -3.8990141 -388.61498 0 966400 -388.61533 -388.61533 0.039305935 -2.1597516 -0.28474984 2.5624193 -388.61533 0 966500 -388.61534 -388.61534 3.5471708 3.2722569 3.4022333 3.9670223 -388.61534 0 966600 -388.61534 -388.61534 0.090217719 0.59973057 -0.62319873 0.29412132 -388.61534 0 966700 -388.61534 -388.61534 0.011776752 0.044739054 -0.013449621 0.0040408247 -388.61534 0 966800 -388.61534 -388.61534 1.7544982e-05 -0.00017356122 0.00019655712 2.9639046e-05 -388.61534 0 966900 -388.61534 -388.61534 -1.8515489e-06 -2.1630474e-06 -1.357529e-06 -2.0340702e-06 -388.61534 0 967000 -388.61534 -388.61534 3.7748142e-07 3.9484448e-07 4.5991467e-07 2.7768511e-07 -388.61534 0 967100 -388.61534 -388.61534 4.8845275e-08 4.2059189e-08 9.4132569e-08 1.0344065e-08 -388.61534 0 967200 -388.61534 -388.61534 1.1505937e-08 1.2140992e-08 7.4926717e-09 1.4884146e-08 -388.61534 0 967216 -388.61534 -388.61534 3.9694029e-09 -4.4815733e-10 7.1088942e-10 1.1645477e-08 -388.61534 0 Loop time of 0.844552 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600342785 -388.615343007 -388.615343007 Force two-norm initial, final = 0.857096 1.7894e-11 Force max component initial, final = 0.667055 1.39262e-11 Final line search alpha, max atom move = 1 1.39262e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64945 | 0.64945 | 0.64945 | 0.0 | 76.90 Neigh | 0.082087 | 0.082087 | 0.082087 | 0.0 | 9.72 Comm | 0.029578 | 0.029578 | 0.029578 | 0.0 | 3.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.12 Other | | 0.08223 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 234 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967216 -388.62159 -388.62159 471.64633 549.84497 118.22842 746.8656 -388.62159 0 967300 -388.63645 -388.63645 22.925603 6.0293161 11.889082 50.858411 -388.63645 0 967400 -388.63717 -388.63717 -0.30932708 1.6959248 -1.0594034 -1.5645026 -388.63717 0 967500 -388.63721 -388.63721 -7.0767389 -5.2159659 -3.6731614 -12.341089 -388.63721 0 967600 -388.63721 -388.63721 2.2405919 2.6670431 2.3247606 1.729972 -388.63721 0 967700 -388.63721 -388.63721 0.17064088 0.12751473 0.12533556 0.25907234 -388.63721 0 967800 -388.63721 -388.63721 0.0078167936 0.0078419233 0.0076257703 0.0079826872 -388.63721 0 967900 -388.63721 -388.63721 0.00089267358 0.001187051 0.0013363215 0.00015464822 -388.63721 0 968000 -388.63721 -388.63721 3.4762441e-06 3.1946008e-06 3.8598477e-06 3.3742836e-06 -388.63721 0 968098 -388.63721 -388.63721 6.9868141e-09 1.1017806e-08 3.7123122e-09 6.230324e-09 -388.63721 0 Loop time of 0.712661 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621593088 -388.637212618 -388.637212618 Force two-norm initial, final = 1.13431 1.70097e-11 Force max component initial, final = 0.89481 1.3216e-11 Final line search alpha, max atom move = 1 1.3216e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 77.08 Neigh | 0.066729 | 0.066729 | 0.066729 | 0.0 | 9.36 Comm | 0.025147 | 0.025147 | 0.025147 | 0.0 | 3.53 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.13 Other | | 0.07032 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968098 -388.6591 -388.6591 204.09104 236.09479 70.435994 305.74235 -388.6591 0 968100 -388.65917 -388.65917 -14.606016 -18.245902 11.475603 -37.047749 -388.65917 0 968200 -388.66081 -388.66081 3.0817544 5.4397824 2.2867794 1.5187014 -388.66081 0 968300 -388.66083 -388.66083 -2.0676477 -2.5386903 -1.5448 -2.1194528 -388.66083 0 968400 -388.66083 -388.66083 -0.084335301 -0.11404094 -0.02119941 -0.11776555 -388.66083 0 968500 -388.66083 -388.66083 -0.2644586 -0.41710946 -0.21973667 -0.15652967 -388.66083 0 968549 -388.66083 -388.66083 -0.014269478 0.0017323532 -0.023966178 -0.02057461 -388.66083 0 Loop time of 0.38265 on 1 procs for 451 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 = -388.659098245 -388.660829259 -388.660829259 Force two-norm initial, final = 0.478537 4.60234e-05 Force max component initial, final = 0.366922 2.87779e-05 Final line search alpha, max atom move = 1 2.87779e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29937 | 0.29937 | 0.29937 | 0.0 | 78.24 Neigh | 0.030424 | 0.030424 | 0.030424 | 0.0 | 7.95 Comm | 0.013285 | 0.013285 | 0.013285 | 0.0 | 3.47 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.14 Other | | 0.03895 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 968549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968549 -388.67489 -388.67489 126.95758 149.16879 44.674937 187.02901 -388.67489 0 968600 -388.67541 -388.67541 -3.5798217 -11.222609 -3.6152867 4.0984305 -388.67541 0 968700 -388.67547 -388.67547 0.15436985 0.046026094 0.2642557 0.15282776 -388.67547 0 968800 -388.67547 -388.67547 0.052227097 -0.11605074 0.13174701 0.14098502 -388.67547 0 968900 -388.67547 -388.67547 -0.030683011 -0.040190985 -0.028441413 -0.023416634 -388.67547 0 969000 -388.67547 -388.67547 0.00023617684 0.015316514 -0.010936101 -0.0036718829 -388.67547 0 969013 -388.67547 -388.67547 -0.0001420202 0.0045498719 -0.0069251618 0.0019492293 -388.67547 0 Loop time of 0.360802 on 1 procs for 464 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 = -388.674891347 -388.675474131 -388.675474131 Force two-norm initial, final = 0.296469 1.06859e-05 Force max component initial, final = 0.224565 8.3177e-06 Final line search alpha, max atom move = 1 8.3177e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29543 | 0.29543 | 0.29543 | 0.0 | 81.88 Neigh | 0.014294 | 0.014294 | 0.014294 | 0.0 | 3.96 Comm | 0.01207 | 0.01207 | 0.01207 | 0.0 | 3.35 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.03845 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 969013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969013 -388.67797 -388.67797 22.86597 26.912141 8.1201217 33.565647 -388.67797 0 969100 -388.67799 -388.67799 -0.061367812 -0.078252119 0.11774348 -0.22359479 -388.67799 0 969200 -388.67799 -388.67799 -0.00051299588 -0.26047382 0.0042793979 0.25465544 -388.67799 0 969300 -388.67799 -388.67799 -0.0494933 -0.03931353 0.0097416338 -0.11890801 -388.67799 0 969400 -388.67799 -388.67799 -0.033541196 -0.0089564492 -0.051303546 -0.040363593 -388.67799 0 969500 -388.67799 -388.67799 0.00032346923 0.00022256065 0.00032120465 0.00042664239 -388.67799 0 969600 -388.67799 -388.67799 -4.0116415e-08 -8.8720413e-06 1.2912547e-05 -4.1608554e-06 -388.67799 0 969659 -388.67799 -388.67799 -1.0234989e-06 2.0129036e-06 -2.9307627e-06 -2.1526376e-06 -388.67799 0 Loop time of 0.479065 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 = -388.677969574 -388.677987779 -388.677987779 Force two-norm initial, final = 0.0533364 6.11009e-09 Force max component initial, final = 0.0403136 3.52015e-09 Final line search alpha, max atom move = 1 3.52015e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40832 | 0.40832 | 0.40832 | 0.0 | 85.23 Neigh | 0.0026712 | 0.0026712 | 0.0026712 | 0.0 | 0.56 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 3.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.13 Other | | 0.05204 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 969659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969659 -388.66758 -388.66758 -87.252954 -103.71642 -30.909939 -127.1325 -388.66758 0 969700 -388.66782 -388.66782 -0.64656778 -2.1139176 0.9814452 -0.80723098 -388.66782 0 969800 -388.66785 -388.66785 -0.98478951 1.6139725 -1.0063262 -3.5620148 -388.66785 0 969900 -388.66785 -388.66785 0.46067833 0.42156809 0.59885547 0.36161142 -388.66785 0 970000 -388.66785 -388.66785 -0.0047951588 -0.073685082 -0.044289943 0.10358955 -388.66785 0 970100 -388.66785 -388.66785 -0.01056677 -0.00924874 -0.021078416 -0.0013731533 -388.66785 0 970200 -388.66785 -388.66785 5.9677088e-06 -4.1634406e-06 -0.00015212582 0.00017419239 -388.66785 0 970300 -388.66785 -388.66785 2.6890858e-08 2.7658145e-08 3.1922696e-08 2.1091734e-08 -388.66785 0 970400 -388.66785 -388.66785 1.4633467e-08 1.3777191e-08 1.2692477e-08 1.7430733e-08 -388.66785 0 970450 -388.66785 -388.66785 -2.1815944e-08 -1.9892975e-08 -1.8050758e-08 -2.7504099e-08 -388.66785 0 Loop time of 0.584327 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 = -388.667575726 -388.667847144 -388.667847144 Force two-norm initial, final = 0.20335 5.17075e-11 Force max component initial, final = 0.152698 3.30333e-11 Final line search alpha, max atom move = 1 3.30333e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48869 | 0.48869 | 0.48869 | 0.0 | 83.63 Neigh | 0.01344 | 0.01344 | 0.01344 | 0.0 | 2.30 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 3.22 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.06244 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 970450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970450 -388.64612 -388.64612 -165.67539 -197.15225 -58.521152 -241.35277 -388.64612 0 970500 -388.64713 -388.64713 -3.7035797 -3.3956135 -1.6863979 -6.0287277 -388.64713 0 970600 -388.64723 -388.64723 2.0959708 2.2414766 1.3913052 2.6551307 -388.64723 0 970700 -388.64723 -388.64723 -0.19640597 -0.96050709 0.20908952 0.16219965 -388.64723 0 970800 -388.64723 -388.64723 -1.9521115 -3.2801006 -1.128537 -1.447697 -388.64723 0 970900 -388.64723 -388.64723 -0.059724789 -0.096539639 -0.056255423 -0.026379305 -388.64723 0 971000 -388.64723 -388.64723 -0.002700212 -0.011529729 0.0032162125 0.00021288012 -388.64723 0 971100 -388.64723 -388.64723 -0.0069298585 -0.0079783614 0.0022899319 -0.015101146 -388.64723 0 971200 -388.64723 -388.64723 -2.0548871e-05 -4.6810654e-06 -3.4982395e-05 -2.1983153e-05 -388.64723 0 971300 -388.64723 -388.64723 4.773238e-06 4.2146184e-06 4.8175001e-06 5.2875954e-06 -388.64723 0 971385 -388.64723 -388.64723 3.7288383e-09 3.101376e-09 4.1063995e-09 3.9787393e-09 -388.64723 0 Loop time of 0.723281 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64612155 -388.647230119 -388.647230119 Force two-norm initial, final = 0.386161 1.00356e-11 Force max component initial, final = 0.289831 4.9289e-12 Final line search alpha, max atom move = 1 4.9289e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59791 | 0.59791 | 0.59791 | 0.0 | 82.67 Neigh | 0.02471 | 0.02471 | 0.02471 | 0.0 | 3.42 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.13 Other | | 0.07601 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 971385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971385 -388.61852 -388.61852 -251.71276 -327.87924 -75.419725 -351.83931 -388.61852 0 971400 -388.62037 -388.62037 56.695613 38.170984 179.60142 -47.685565 -388.62037 0 971500 -388.6216 -388.6216 6.8073856 14.678885 10.951203 -5.2079308 -388.6216 0 971600 -388.62164 -388.62164 1.3263174 1.1392224 3.3566523 -0.51692265 -388.62164 0 971700 -388.62165 -388.62165 0.44571245 0.42333189 0.42658272 0.48722274 -388.62165 0 971800 -388.62165 -388.62165 0.16067639 0.15433548 0.18759702 0.14009667 -388.62165 0 971822 -388.62165 -388.62165 0.0028010422 -0.0081611728 0.021354904 -0.0047906042 -388.62165 0 Loop time of 0.376083 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 = -388.618521911 -388.621646168 -388.621646168 Force two-norm initial, final = 0.592074 4.1275e-05 Force max component initial, final = 0.422335 2.56097e-05 Final line search alpha, max atom move = 1 2.56097e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28272 | 0.28272 | 0.28272 | 0.0 | 75.17 Neigh | 0.043206 | 0.043206 | 0.043206 | 0.0 | 11.49 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 3.57 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.12 Other | | 0.0362 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971822 -388.59927 -388.59927 -355.03918 -492.34046 -89.137987 -483.6391 -388.59927 0 971900 -388.61075 -388.61075 -81.437334 -209.97104 1.7868807 -36.127843 -388.61075 0 972000 -388.61551 -388.61551 -21.403062 -19.265313 -44.643824 -0.30004931 -388.61551 0 972100 -388.61563 -388.61563 22.345295 19.538037 30.44027 17.057577 -388.61563 0 972200 -388.61569 -388.61569 -2.1195057 -2.3045104 -1.572145 -2.4818618 -388.61569 0 972300 -388.6157 -388.6157 -0.34385318 -0.26132595 -0.23484139 -0.53539221 -388.6157 0 972400 -388.6157 -388.6157 -0.28856054 -0.66529104 -0.04358419 -0.15680639 -388.6157 0 972500 -388.6157 -388.6157 -0.38641314 -0.33685615 -0.80790481 -0.014478443 -388.6157 0 972600 -388.6157 -388.6157 -0.3518026 -0.22586048 -0.23394056 -0.59560675 -388.6157 0 972700 -388.6157 -388.6157 -0.0030350455 0.0019746915 -0.0020219381 -0.0090578901 -388.6157 0 972761 -388.6157 -388.6157 -0.0046598672 -0.012369036 -0.0025523641 0.00094179821 -388.6157 0 Loop time of 0.777275 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59927355 -388.615699804 -388.615699804 Force two-norm initial, final = 0.845708 3.42647e-05 Force max component initial, final = 0.590523 1.47908e-05 Final line search alpha, max atom move = 1 1.47908e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60379 | 0.60379 | 0.60379 | 0.0 | 77.68 Neigh | 0.067876 | 0.067876 | 0.067876 | 0.0 | 8.73 Comm | 0.027118 | 0.027118 | 0.027118 | 0.0 | 3.49 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.13 Other | | 0.0773 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 177 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 : 972761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972761 -388.63935 -388.63935 -420.86272 -380.80951 -155.52623 -726.25243 -388.63935 0 972800 -388.65242 -388.65242 11.211374 37.056731 -14.616013 11.193404 -388.65242 0 972900 -388.65535 -388.65535 -3.9654796 -8.7707093 -10.070692 6.9449627 -388.65535 0 973000 -388.65538 -388.65538 -1.2123427 -1.4589191 -1.0765437 -1.1015652 -388.65538 0 973100 -388.65539 -388.65539 -0.094281719 -0.049903676 -0.05797392 -0.17496756 -388.65539 0 973200 -388.65539 -388.65539 -0.70090818 -0.79303954 -1.001464 -0.30822096 -388.65539 0 973300 -388.65539 -388.65539 -0.19813501 -0.20926313 -0.29239833 -0.092743584 -388.65539 0 973393 -388.65539 -388.65539 0.0026209429 -0.0051114037 0.011563316 0.001410916 -388.65539 0 Loop time of 0.516608 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639351082 -388.655391464 -388.655391464 Force two-norm initial, final = 1.02038 2.45797e-05 Force max component initial, final = 0.868439 1.38079e-05 Final line search alpha, max atom move = 1 1.38079e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39395 | 0.39395 | 0.39395 | 0.0 | 76.26 Neigh | 0.053723 | 0.053723 | 0.053723 | 0.0 | 10.40 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 3.57 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04971 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 143 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 : 973393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973393 -388.7087 -388.7087 -486.79057 -410.83263 -224.40271 -825.13638 -388.7087 0 973400 -388.71677 -388.71677 -49.075856 -25.627845 46.687719 -168.28744 -388.71677 0 973500 -388.72376 -388.72376 -6.494578 -1.5325547 -4.7929285 -13.158251 -388.72376 0 973600 -388.724 -388.724 19.760283 22.806978 23.509292 12.964578 -388.724 0 973700 -388.72402 -388.72402 -0.62814795 -2.0807506 0.1293057 0.067001055 -388.72402 0 973800 -388.72402 -388.72402 -0.0018614781 -0.006238156 -0.0050378721 0.0056915938 -388.72402 0 973900 -388.72402 -388.72402 -0.0033155197 0.0059369894 -0.0068170332 -0.0090665153 -388.72402 0 974000 -388.72402 -388.72402 -1.9923243e-06 -4.8821311e-05 6.3545387e-05 -2.0701049e-05 -388.72402 0 974100 -388.72402 -388.72402 -2.1355126e-08 -5.9119742e-08 2.1716111e-08 -2.6661748e-08 -388.72402 0 974149 -388.72402 -388.72402 -3.3074645e-08 -9.1366657e-08 -1.2609528e-08 4.752251e-09 -388.72402 0 Loop time of 0.624486 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708702678 -388.724023399 -388.724023399 Force two-norm initial, final = 1.16141 3.5783e-10 Force max component initial, final = 0.9853 1.08959e-10 Final line search alpha, max atom move = 1 1.08959e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4778 | 0.4778 | 0.4778 | 0.0 | 76.51 Neigh | 0.063437 | 0.063437 | 0.063437 | 0.0 | 10.16 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 3.49 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.12 Other | | 0.0605 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 177 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974149 -388.80562 -388.80562 -359.6344 -310.09206 -168.26603 -600.5451 -388.80562 0 974200 -388.81588 -388.81588 -13.025401 -6.9334048 -18.709223 -13.433576 -388.81588 0 974300 -388.8165 -388.8165 -12.603723 -32.464656 4.3772944 -9.7238074 -388.8165 0 974400 -388.81652 -388.81652 -0.36414966 -1.2027463 0.064397395 0.04589997 -388.81652 0 974500 -388.81652 -388.81652 -0.41549602 -0.47362818 -0.39545413 -0.37740576 -388.81652 0 974600 -388.81652 -388.81652 -0.027447554 -0.013889408 -0.01591964 -0.052533615 -388.81652 0 974700 -388.81652 -388.81652 -0.0097684692 -0.0094547853 -0.01314383 -0.0067067926 -388.81652 0 974800 -388.81652 -388.81652 -0.024901016 -0.035740595 -0.011618569 -0.027343884 -388.81652 0 974900 -388.81652 -388.81652 -0.00048257443 0.00060898975 -0.007164069 0.005107356 -388.81652 0 974996 -388.81652 -388.81652 2.7127715e-05 -5.0598705e-05 -0.00011455992 0.00024654177 -388.81652 0 Loop time of 0.660511 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 = -388.805624944 -388.816521078 -388.816521078 Force two-norm initial, final = 0.869392 3.7774e-07 Force max component initial, final = 0.716199 2.9403e-07 Final line search alpha, max atom move = 1 2.9403e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53569 | 0.53569 | 0.53569 | 0.0 | 81.10 Neigh | 0.034789 | 0.034789 | 0.034789 | 0.0 | 5.27 Comm | 0.022005 | 0.022005 | 0.022005 | 0.0 | 3.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.067 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 974996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974996 -388.91291 -388.91291 -328.37048 -199.49465 -109.53361 -676.08318 -388.91291 0 975000 -388.91565 -388.91565 -796.83395 -1038.5756 -1345.2751 -6.6511709 -388.91565 0 975100 -388.92519 -388.92519 6.0795199 -16.233957 67.7003 -33.227783 -388.92519 0 975200 -388.92555 -388.92555 2.6115296 1.4155903 -13.531206 19.950205 -388.92555 0 975300 -388.92556 -388.92556 0.80682165 -1.0184207 2.3153676 1.123518 -388.92556 0 975400 -388.92556 -388.92556 0.14518267 0.47744323 0.24021179 -0.28210702 -388.92556 0 975500 -388.92556 -388.92556 0.2613972 0.3895806 0.3912942 0.003316809 -388.92556 0 975600 -388.92556 -388.92556 0.51087138 0.29548808 0.74783823 0.48928784 -388.92556 0 975700 -388.92556 -388.92556 0.99942934 1.341675 0.73666067 0.91995232 -388.92556 0 975800 -388.92556 -388.92556 -0.19762944 -0.15244308 -0.38264643 -0.057798799 -388.92556 0 975900 -388.92556 -388.92556 -0.11148604 -0.27693681 0.018642108 -0.076163417 -388.92556 0 976000 -388.92556 -388.92556 -0.14763631 -0.081988436 -0.27755098 -0.083369524 -388.92556 0 976100 -388.92556 -388.92556 -0.0010645093 0.04386096 0.1887293 -0.23578378 -388.92556 0 976200 -388.92556 -388.92556 0.0010377837 0.0014383473 0.00091834795 0.00075665576 -388.92556 0 976300 -388.92556 -388.92556 0.00022288306 0.00023937884 0.0005810172 -0.00015174685 -388.92556 0 976400 -388.92556 -388.92556 1.0527836e-06 3.1354733e-06 3.5620265e-07 -3.3332531e-07 -388.92556 0 976500 -388.92556 -388.92556 -1.6266365e-08 6.1601632e-09 -2.3472216e-08 -3.1487042e-08 -388.92556 0 976505 -388.92556 -388.92556 1.8751441e-08 3.4791186e-08 -4.8629167e-08 7.0092305e-08 -388.92556 0 Loop time of 1.25558 on 1 procs for 1509 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 = -388.912910462 -388.925563813 -388.925563813 Force two-norm initial, final = 0.890943 1.11803e-10 Force max component initial, final = 0.805557 8.35448e-11 Final line search alpha, max atom move = 1 8.35448e-11 Iterations, force evaluations = 1509 3018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 82.40 Neigh | 0.047273 | 0.047273 | 0.047273 | 0.0 | 3.77 Comm | 0.040671 | 0.040671 | 0.040671 | 0.0 | 3.24 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.03 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.13 Other | | 0.1311 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 125 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 : 976505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976505 -389.04015 -389.04015 -412.99224 -264.55546 -123.51965 -850.90161 -389.04015 0 976600 -389.05265 -389.05265 9.7792373 -1.6764297 1.0549972 29.959145 -389.05265 0 976700 -389.05299 -389.05299 -1.7037788 0.68225597 -1.4443893 -4.349203 -389.05299 0 976800 -389.05299 -389.05299 -1.0411896 0.43185522 -1.2939217 -2.2615022 -389.05299 0 976900 -389.05299 -389.05299 0.1092429 0.53467819 -0.14809207 -0.058857423 -389.05299 0 977000 -389.05299 -389.05299 0.050005091 0.19722592 -0.02420278 -0.023007869 -389.05299 0 977100 -389.05299 -389.05299 0.076165536 0.17988167 -0.035363556 0.0839785 -389.05299 0 977200 -389.05299 -389.05299 0.047845395 0.061441895 0.017955658 0.064138631 -389.05299 0 977300 -389.05299 -389.05299 1.4905458e-08 0.00018228976 6.1241757e-05 -0.0002434868 -389.05299 0 977400 -389.05299 -389.05299 6.5009974e-05 0.00013332496 2.843127e-05 3.3273689e-05 -389.05299 0 977500 -389.05299 -389.05299 2.6904579e-07 7.2685374e-07 -1.0805495e-06 1.1608331e-06 -389.05299 0 977600 -389.05299 -389.05299 -1.2378772e-08 -1.9169581e-08 -1.2964132e-08 -5.0026021e-09 -389.05299 0 977644 -389.05299 -389.05299 2.6396238e-08 -4.2132246e-08 4.8825307e-08 7.2495653e-08 -389.05299 0 Loop time of 0.895609 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040153446 -389.052992963 -389.052992963 Force two-norm initial, final = 1.11412 1.17294e-10 Force max component initial, final = 1.01283 8.63093e-11 Final line search alpha, max atom move = 1 8.63093e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72073 | 0.72073 | 0.72073 | 0.0 | 80.47 Neigh | 0.054619 | 0.054619 | 0.054619 | 0.0 | 6.10 Comm | 0.02974 | 0.02974 | 0.02974 | 0.0 | 3.32 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.13 Other | | 0.08918 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 133 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977644 -389.18017 -389.18017 -382.86756 -234.90653 -135.65719 -778.03898 -389.18017 0 977700 -389.18981 -389.18981 45.905418 -2.9448074 -2.224023 142.88508 -389.18981 0 977800 -389.19034 -389.19034 4.4884066 3.9936826 13.859797 -4.3882595 -389.19034 0 977900 -389.19035 -389.19035 0.047776916 0.9036408 -0.30196568 -0.45834437 -389.19035 0 978000 -389.19035 -389.19035 -0.00062701467 0.010213828 -0.037399617 0.025304744 -389.19035 0 978100 -389.19035 -389.19035 0.029055094 0.035603836 0.017942256 0.03361919 -389.19035 0 978200 -389.19035 -389.19035 -6.0214128e-05 0.001545529 -0.0039020983 0.0021759269 -389.19035 0 978300 -389.19035 -389.19035 0.00014719659 0.00024775977 -0.002874997 0.003068827 -389.19035 0 978400 -389.19035 -389.19035 -4.3852946e-06 -1.06333e-05 4.6610925e-06 -7.1836764e-06 -389.19035 0 978500 -389.19035 -389.19035 -1.4084893e-06 -1.3889332e-06 -1.3477274e-06 -1.4888072e-06 -389.19035 0 978580 -389.19035 -389.19035 -6.9464013e-08 -5.9037886e-08 -7.5118479e-08 -7.4235675e-08 -389.19035 0 Loop time of 0.736588 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 = -389.180173206 -389.19034971 -389.19034971 Force two-norm initial, final = 1.02891 1.45468e-10 Force max component initial, final = 0.925251 8.92725e-11 Final line search alpha, max atom move = 1 8.92725e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5858 | 0.5858 | 0.5858 | 0.0 | 79.53 Neigh | 0.053561 | 0.053561 | 0.053561 | 0.0 | 7.27 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.13 Other | | 0.07142 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 143 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 : 978580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978580 -389.31813 -389.31813 -248.90799 -59.452396 -53.274877 -633.99671 -389.31813 0 978600 -389.32428 -389.32428 -70.382008 -4.6382474 -24.945472 -181.56231 -389.32428 0 978700 -389.32525 -389.32525 -12.203638 -14.650196 -7.0224129 -14.938305 -389.32525 0 978800 -389.32531 -389.32531 0.98542377 0.41128747 1.373899 1.1710849 -389.32531 0 978900 -389.32531 -389.32531 0.46090184 0.51196024 0.94725204 -0.076506763 -389.32531 0 979000 -389.32531 -389.32531 -0.061336621 -0.092100173 -0.022026139 -0.06988355 -389.32531 0 979100 -389.32531 -389.32531 0.00077557545 0.0010969906 0.000585617 0.00064411876 -389.32531 0 979200 -389.32531 -389.32531 -5.1628144e-06 -4.0512723e-06 -1.1588402e-05 1.5123082e-07 -389.32531 0 979300 -389.32531 -389.32531 7.2889883e-06 8.7831084e-06 9.5240492e-06 3.5598072e-06 -389.32531 0 979385 -389.32531 -389.32531 1.2070201e-07 1.2332919e-07 1.3070416e-07 1.0807268e-07 -389.32531 0 Loop time of 0.628794 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31812656 -389.325312086 -389.325312086 Force two-norm initial, final = 0.809113 2.53278e-10 Force max component initial, final = 0.753427 1.55259e-10 Final line search alpha, max atom move = 1 1.55259e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50758 | 0.50758 | 0.50758 | 0.0 | 80.72 Neigh | 0.037381 | 0.037381 | 0.037381 | 0.0 | 5.94 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 3.31 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.06209 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 114 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 : 979385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979385 -389.44115 -389.44115 -138.55906 68.652452 -0.33705432 -483.99259 -389.44115 0 979400 -389.44522 -389.44522 137.67197 192.4821 230.74609 -10.212285 -389.44522 0 979500 -389.44588 -389.44588 12.387303 23.674186 9.8409508 3.6467735 -389.44588 0 979600 -389.4459 -389.4459 0.36048924 0.43075362 0.19684387 0.45387022 -389.4459 0 979700 -389.4459 -389.4459 0.48381441 -0.38638842 1.0366959 0.80113577 -389.4459 0 979800 -389.4459 -389.4459 -0.13685403 0.064744535 -0.34685739 -0.12844922 -389.4459 0 979900 -389.4459 -389.4459 -0.19788706 -0.250073 0.090265287 -0.43385348 -389.4459 0 980000 -389.4459 -389.4459 -0.10691918 -0.019214931 -0.18926262 -0.11227999 -389.4459 0 980100 -389.4459 -389.4459 -0.0020809872 -0.0048449826 -0.0058421979 0.0044442189 -389.4459 0 980200 -389.4459 -389.4459 0.00029633771 0.0008184372 -2.8841502e-05 9.9417437e-05 -389.4459 0 980287 -389.4459 -389.4459 0.001062642 0.00098343045 0.0012122425 0.0009922531 -389.4459 0 Loop time of 0.728029 on 1 procs for 902 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 = -389.441151052 -389.445896935 -389.445896935 Force two-norm initial, final = 0.625028 2.25039e-06 Force max component initial, final = 0.574906 1.43956e-06 Final line search alpha, max atom move = 1 1.43956e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58693 | 0.58693 | 0.58693 | 0.0 | 80.62 Neigh | 0.04333 | 0.04333 | 0.04333 | 0.0 | 5.95 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 3.28 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.13 Other | | 0.07279 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980287 -389.53937 -389.53937 -94.572839 98.559964 25.193344 -407.47183 -389.53937 0 980300 -389.54172 -389.54172 -3.9301901 -6.0153075 14.036005 -19.811268 -389.54172 0 980400 -389.54204 -389.54204 5.9086196 14.565161 -8.4871953 11.647893 -389.54204 0 980500 -389.54205 -389.54205 0.14704051 0.035283222 -0.20140937 0.60724767 -389.54205 0 980600 -389.54205 -389.54205 0.11148004 0.094625461 0.17990062 0.059914038 -389.54205 0 980700 -389.54205 -389.54205 -0.31660997 -0.50156591 -0.35432664 -0.09393736 -389.54205 0 980800 -389.54205 -389.54205 0.0046138298 0.0086359952 -0.018940946 0.02414644 -389.54205 0 980900 -389.54205 -389.54205 0.018586422 -0.010637717 0.013269794 0.053127191 -389.54205 0 981000 -389.54205 -389.54205 -0.060173605 -0.051437721 -0.030694991 -0.098388104 -389.54205 0 981100 -389.54205 -389.54205 -0.00055259423 -0.00070796848 -0.00043965016 -0.00051016405 -389.54205 0 981168 -389.54205 -389.54205 -2.0935193e-06 3.0278743e-05 -3.8478639e-05 1.9193388e-06 -389.54205 0 Loop time of 0.651421 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539368952 -389.542048641 -389.542048641 Force two-norm initial, final = 0.52862 5.89186e-08 Force max component initial, final = 0.483879 4.56882e-08 Final line search alpha, max atom move = 1 4.56882e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 82.50 Neigh | 0.027464 | 0.027464 | 0.027464 | 0.0 | 4.22 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.13 Other | | 0.06462 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981168 -389.60528 -389.60528 -115.08552 14.913889 33.145017 -393.31546 -389.60528 0 981200 -389.60677 -389.60677 17.726453 13.080568 11.326752 28.77204 -389.60677 0 981300 -389.60694 -389.60694 16.826325 15.353635 12.99843 22.126912 -389.60694 0 981400 -389.60695 -389.60695 -0.051341659 0.37150264 -0.56215096 0.036623343 -389.60695 0 981500 -389.60695 -389.60695 0.092054244 0.10269831 0.041964214 0.13150021 -389.60695 0 981600 -389.60695 -389.60695 -0.020419342 -0.051846337 -0.025306652 0.015894965 -389.60695 0 981700 -389.60695 -389.60695 -0.077231632 -0.084376907 -0.050426356 -0.096891633 -389.60695 0 981800 -389.60695 -389.60695 -0.16400149 -0.28349085 -0.13091206 -0.077601574 -389.60695 0 981900 -389.60695 -389.60695 0.0014441802 0.0048050863 0.00056263381 -0.0010351794 -389.60695 0 982000 -389.60695 -389.60695 -4.4263085e-05 -0.00036514716 0.0001812071 5.1150806e-05 -389.60695 0 982100 -389.60695 -389.60695 -6.2139204e-05 0.00014113765 -0.00081265383 0.00048509857 -389.60695 0 982200 -389.60695 -389.60695 -5.5758868e-06 -4.0683781e-06 -9.1741194e-07 -1.174187e-05 -389.60695 0 982300 -389.60695 -389.60695 1.4461675e-07 -6.2195028e-07 -1.8001625e-06 2.855963e-06 -389.60695 0 982378 -389.60695 -389.60695 7.8086452e-10 -3.5993967e-09 -6.4835952e-09 1.2425585e-08 -389.60695 0 Loop time of 0.960556 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605276031 -389.606946058 -389.606946058 Force two-norm initial, final = 0.483424 2.10001e-11 Force max component initial, final = 0.467009 1.47578e-11 Final line search alpha, max atom move = 1 1.47578e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79176 | 0.79176 | 0.79176 | 0.0 | 82.43 Neigh | 0.037777 | 0.037777 | 0.037777 | 0.0 | 3.93 Comm | 0.030834 | 0.030834 | 0.030834 | 0.0 | 3.21 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.13 Other | | 0.09873 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 982378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982378 -389.64093 -389.64093 -51.169961 -31.625128 46.071711 -167.95646 -389.64093 0 982400 -389.64117 -389.64117 13.079705 -9.019771 -7.556631 55.815516 -389.64117 0 982500 -389.6412 -389.6412 -0.58423085 -0.548415 -0.61924285 -0.58503471 -389.6412 0 982600 -389.64121 -389.64121 -0.38532389 -0.21054869 -0.8408324 -0.10459059 -389.64121 0 982700 -389.64121 -389.64121 -0.5174269 -0.33773404 -0.073273361 -1.1412733 -389.64121 0 982800 -389.64121 -389.64121 -0.00036613213 -0.0022578123 -0.00083441716 0.0019938331 -389.64121 0 982900 -389.64121 -389.64121 -1.6358264e-05 -0.00016409001 -7.7410701e-05 0.00019242592 -389.64121 0 983000 -389.64121 -389.64121 2.5955575e-06 -0.0002101359 5.878608e-05 0.00015913649 -389.64121 0 983100 -389.64121 -389.64121 1.8422692e-07 -2.0017508e-07 1.033336e-06 -2.8048018e-07 -389.64121 0 983200 -389.64121 -389.64121 2.2402942e-08 7.2280067e-09 5.3406707e-09 5.4640149e-08 -389.64121 0 983281 -389.64121 -389.64121 8.3699869e-09 2.1798877e-09 1.2362452e-08 1.0567621e-08 -389.64121 0 Loop time of 0.71327 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640925986 -389.641205282 -389.641205282 Force two-norm initial, final = 0.214957 1.97935e-11 Force max component initial, final = 0.199393 1.46738e-11 Final line search alpha, max atom move = 1 1.46738e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59635 | 0.59635 | 0.59635 | 0.0 | 83.61 Neigh | 0.017716 | 0.017716 | 0.017716 | 0.0 | 2.48 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 3.20 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.13 Other | | 0.07529 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 983281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983281 -389.65008 -389.65008 -8.6110537 -52.102985 60.395222 -34.125398 -389.65008 0 983300 -389.65009 -389.65009 -4.4383763 -0.14989447 -8.7168969 -4.4483374 -389.65009 0 983400 -389.6501 -389.6501 1.0986279 0.96286863 0.69170288 1.6413121 -389.6501 0 983500 -389.6501 -389.6501 -0.11805187 -0.47038973 0.10911502 0.0071191139 -389.6501 0 983600 -389.6501 -389.6501 -0.012824208 -0.091810652 0.020437318 0.03290071 -389.6501 0 983700 -389.6501 -389.6501 -0.029302879 -0.0012411232 -0.045078061 -0.041589454 -389.6501 0 983737 -389.6501 -389.6501 0.0038723887 0.0035074982 0.0042598631 0.0038498049 -389.6501 0 Loop time of 0.349458 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650081593 -389.650095936 -389.650095936 Force two-norm initial, final = 0.103234 9.3783e-06 Force max component initial, final = 0.0716944 5.05628e-06 Final line search alpha, max atom move = 1 5.05628e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2977 | 0.2977 | 0.2977 | 0.0 | 85.19 Neigh | 0.0028872 | 0.0028872 | 0.0028872 | 0.0 | 0.83 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 3.11 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.14 Other | | 0.03741 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 983737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983737 -389.63879 -389.63879 14.671423 -71.986348 70.665151 45.335465 -389.63879 0 983800 -389.63882 -389.63882 0.31739399 0.34307701 0.32014047 0.2889645 -389.63882 0 983900 -389.63882 -389.63882 -0.060451341 -0.17775998 -0.021410337 0.01781629 -389.63882 0 984000 -389.63882 -389.63882 -0.0086751667 -0.0084029264 -0.011372578 -0.0062499952 -389.63882 0 984100 -389.63882 -389.63882 -5.0380025e-06 -0.00017137581 0.00027274136 -0.00011647956 -389.63882 0 984171 -389.63882 -389.63882 2.3685595e-05 2.0816918e-05 2.7793503e-05 2.2446364e-05 -389.63882 0 Loop time of 0.337167 on 1 procs for 434 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 = -389.638791738 -389.638818467 -389.638818467 Force two-norm initial, final = 0.131765 5.40694e-08 Force max component initial, final = 0.0854531 3.29907e-08 Final line search alpha, max atom move = 1 3.29907e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28793 | 0.28793 | 0.28793 | 0.0 | 85.40 Neigh | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.44 Comm | 0.010698 | 0.010698 | 0.010698 | 0.0 | 3.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.13 Other | | 0.03653 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 984171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984171 -389.61418 -389.61418 20.876115 -109.33672 65.549775 106.41529 -389.61418 0 984200 -389.61427 -389.61427 1.6933714 3.3397916 4.5471969 -2.8068742 -389.61427 0 984300 -389.61428 -389.61428 2.1975711 4.9950097 2.0342383 -0.43653457 -389.61428 0 984400 -389.61428 -389.61428 1.2659432 0.66760463 0.60071247 2.5295126 -389.61428 0 984500 -389.61428 -389.61428 0.84096562 2.01399 0.71783874 -0.20893186 -389.61428 0 984600 -389.61428 -389.61428 -0.21144517 -0.31575929 -0.08880335 -0.22977285 -389.61428 0 984700 -389.61428 -389.61428 -0.11710257 -0.027242505 -0.17062277 -0.15344244 -389.61428 0 984800 -389.61428 -389.61428 -0.17966253 -0.3211767 0.00033588062 -0.21814676 -389.61428 0 984900 -389.61428 -389.61428 -0.029429186 0.056745077 -0.11599632 -0.029036313 -389.61428 0 985000 -389.61428 -389.61428 -0.00021005034 -0.00023013976 -0.00039329847 -6.7127774e-06 -389.61428 0 985100 -389.61428 -389.61428 1.9025084e-07 -5.2714786e-06 3.6430146e-06 2.1992165e-06 -389.61428 0 985186 -389.61428 -389.61428 -4.1467892e-09 8.1198584e-10 -1.0225945e-08 -3.0264084e-09 -389.61428 0 Loop time of 0.763156 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 = -389.61418069 -389.614280983 -389.614280983 Force two-norm initial, final = 0.198564 4.11907e-11 Force max component initial, final = 0.129793 1.21387e-11 Final line search alpha, max atom move = 1 1.21387e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64926 | 0.64926 | 0.64926 | 0.0 | 85.08 Neigh | 0.0095563 | 0.0095563 | 0.0095563 | 0.0 | 1.25 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 3.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.13 Other | | 0.07958 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985186 -389.58245 -389.58245 0.68426237 -191.28469 46.960335 146.37715 -389.58245 0 985200 -389.5826 -389.5826 6.4897845 7.2013362 12.761824 -0.49380625 -389.5826 0 985300 -389.58263 -389.58263 0.19034381 0.16266822 -0.3815669 0.78993009 -389.58263 0 985400 -389.58263 -389.58263 -0.017489297 -0.06003926 0.07282082 -0.065249452 -389.58263 0 985500 -389.58263 -389.58263 0.039791425 0.061320048 0.0066307738 0.051423454 -389.58263 0 985600 -389.58263 -389.58263 0.074767802 -0.064241921 -0.0035882332 0.29213356 -389.58263 0 985686 -389.58263 -389.58263 -1.1754438e-05 -0.0004046651 0.00068994096 -0.00032053918 -389.58263 0 Loop time of 0.393303 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 = -389.582452889 -389.582632308 -389.582632308 Force two-norm initial, final = 0.292841 5.90858e-06 Force max component initial, final = 0.22708 1.31153e-06 Final line search alpha, max atom move = 1 1.31153e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33106 | 0.33106 | 0.33106 | 0.0 | 84.17 Neigh | 0.0077353 | 0.0077353 | 0.0077353 | 0.0 | 1.97 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 3.15 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.04151 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 985686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985686 -389.5484 -389.5484 -25.07033 -240.58078 9.2122619 156.15753 -389.5484 0 985700 -389.54855 -389.54855 1.0512426 -4.0849249 7.7947323 -0.55607955 -389.54855 0 985800 -389.54859 -389.54859 2.5516496 4.1189925 1.2501897 2.2857665 -389.54859 0 985900 -389.54859 -389.54859 0.51664257 0.33138512 1.5517941 -0.33325155 -389.54859 0 986000 -389.54859 -389.54859 0.79625985 0.69595984 1.5345253 0.15829443 -389.54859 0 986100 -389.54859 -389.54859 -0.020142482 -0.014898055 -0.055628205 0.010098814 -389.54859 0 986200 -389.54859 -389.54859 -2.5340834e-06 0.00019181403 0.00038123217 -0.00058064845 -389.54859 0 986300 -389.54859 -389.54859 2.9745192e-05 -1.6242943e-05 3.2471522e-05 7.3006997e-05 -389.54859 0 986400 -389.54859 -389.54859 2.6931866e-05 -5.3169742e-06 1.4528968e-05 7.1583604e-05 -389.54859 0 986416 -389.54859 -389.54859 9.5633628e-07 2.1522018e-06 -1.8327988e-05 1.9044795e-05 -389.54859 0 Loop time of 0.557699 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548402438 -389.54859019 -389.54859019 Force two-norm initial, final = 0.341702 5.45873e-08 Force max component initial, final = 0.285603 2.26029e-08 Final line search alpha, max atom move = 1 2.26029e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47247 | 0.47247 | 0.47247 | 0.0 | 84.72 Neigh | 0.0092213 | 0.0092213 | 0.0092213 | 0.0 | 1.65 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 3.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.13 Other | | 0.05767 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 986416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986416 -389.51391 -389.51391 -32.007216 -191.56793 -40.684553 136.23083 -389.51391 0 986500 -389.51406 -389.51406 -3.8672838 -1.7247922 -6.7289614 -3.1480976 -389.51406 0 986600 -389.51407 -389.51407 -1.7393517 -1.2546716 -0.78803828 -3.1753453 -389.51407 0 986700 -389.51407 -389.51407 -1.166591 -0.77527709 -0.4982031 -2.2262927 -389.51407 0 986800 -389.51407 -389.51407 0.67983868 1.1514914 0.38611999 0.5019046 -389.51407 0 986900 -389.51407 -389.51407 0.0086489468 0.011835317 0.013908756 0.00020276714 -389.51407 0 987000 -389.51407 -389.51407 0.012647287 0.012892865 0.016317289 0.0087317074 -389.51407 0 987100 -389.51407 -389.51407 0.014115214 0.0048312732 0.021898388 0.01561598 -389.51407 0 987200 -389.51407 -389.51407 0.00077231578 0.0046104474 -0.00099332737 -0.0013001728 -389.51407 0 987210 -389.51407 -389.51407 9.8754143e-05 -0.00026208333 0.00033104489 0.00022730087 -389.51407 0 Loop time of 0.631194 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513907505 -389.514070044 -389.514070044 Force two-norm initial, final = 0.284177 1.25331e-06 Force max component initial, final = 0.227412 3.92999e-07 Final line search alpha, max atom move = 1 3.92999e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53325 | 0.53325 | 0.53325 | 0.0 | 84.48 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 1.66 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 3.13 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.13 Other | | 0.0667 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 987210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987210 -389.48312 -389.48312 1.2411397 -14.545722 -71.845651 90.114792 -389.48312 0 987300 -389.4832 -389.4832 -3.0470849 -5.543057 -2.5446761 -1.0535216 -389.4832 0 987400 -389.4832 -389.4832 -1.5876738 -1.4038481 -1.8284884 -1.5306849 -389.4832 0 987500 -389.4832 -389.4832 -1.5414502 -1.4310802 -1.7483101 -1.4449604 -389.4832 0 987600 -389.4832 -389.4832 0.20898655 0.21786505 0.12460868 0.28448591 -389.4832 0 987700 -389.4832 -389.4832 -0.0087093972 0.015439553 -0.026804455 -0.014763289 -389.4832 0 987707 -389.4832 -389.4832 0.029845615 0.035321537 0.022105119 0.03211019 -389.4832 0 Loop time of 0.410436 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 = -389.48312193 -389.483204325 -389.483204325 Force two-norm initial, final = 0.139754 6.26995e-05 Force max component initial, final = 0.106975 4.19305e-05 Final line search alpha, max atom move = 1 4.19305e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34798 | 0.34798 | 0.34798 | 0.0 | 84.78 Neigh | 0.0048416 | 0.0048416 | 0.0048416 | 0.0 | 1.18 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 3.11 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.04418 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987707 -389.46134 -389.46134 94.42785 197.34825 -50.418535 136.35384 -389.46134 0 987800 -389.46152 -389.46152 0.71446188 0.81192909 0.067883291 1.2635733 -389.46152 0 987900 -389.46152 -389.46152 -0.1112501 -0.11543091 -0.10915504 -0.10916437 -389.46152 0 987995 -389.46152 -389.46152 0.038680444 0.047248391 0.030226598 0.038566342 -389.46152 0 Loop time of 0.216003 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461339405 -389.461523175 -389.461523175 Force two-norm initial, final = 0.29259 8.18156e-05 Force max component initial, final = 0.234276 5.60841e-05 Final line search alpha, max atom move = 1 5.60841e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17238 | 0.17238 | 0.17238 | 0.0 | 79.81 Neigh | 0.015351 | 0.015351 | 0.015351 | 0.0 | 7.11 Comm | 0.0072548 | 0.0072548 | 0.0072548 | 0.0 | 3.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.13 Other | | 0.02069 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 987995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987995 -389.44682 -389.44682 18.422081 -4.6680517 -40.327332 100.26163 -389.44682 0 988000 -389.44683 -389.44683 31.108235 9.6436077 4.2950584 79.386039 -389.44683 0 988100 -389.44687 -389.44687 0.11587818 0.55789639 -0.5282425 0.31798065 -389.44687 0 988200 -389.44688 -389.44688 -0.90827517 -0.54254886 -0.98703891 -1.1952378 -389.44688 0 988300 -389.44688 -389.44688 0.10927643 0.22941143 -0.36362376 0.46204162 -389.44688 0 988400 -389.44688 -389.44688 -0.20632839 -0.41458993 -0.098742581 -0.10565266 -389.44688 0 988500 -389.44688 -389.44688 -0.00010048345 -0.00020871383 -0.0008299001 0.00073716357 -389.44688 0 988539 -389.44688 -389.44688 8.259283e-05 8.7085993e-05 -4.2794223e-05 0.00020348672 -389.44688 0 Loop time of 0.417074 on 1 procs for 544 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 = -389.446816295 -389.446875568 -389.446875568 Force two-norm initial, final = 0.129092 1.48531e-06 Force max component initial, final = 0.119039 3.39068e-07 Final line search alpha, max atom move = 1 3.39068e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35091 | 0.35091 | 0.35091 | 0.0 | 84.14 Neigh | 0.0087225 | 0.0087225 | 0.0087225 | 0.0 | 2.09 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 3.16 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.13 Other | | 0.04361 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 988539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988539 -389.4321 -389.4321 54.720744 36.671407 -0.49118899 127.98201 -389.4321 0 988600 -389.43219 -389.43219 1.712003 2.3313614 1.5812342 1.2234135 -389.43219 0 988700 -389.4322 -389.4322 -1.0172808 -1.0843084 -1.1522254 -0.81530856 -389.4322 0 988800 -389.4322 -389.4322 0.012978132 -0.081750032 0.15206643 -0.031382005 -389.4322 0 988900 -389.4322 -389.4322 0.0017621657 0.0025582091 0.0061974481 -0.0034691601 -389.4322 0 989000 -389.4322 -389.4322 7.783207e-05 0.00010888828 0.00074863772 -0.00062402979 -389.4322 0 989100 -389.4322 -389.4322 6.1734095e-06 1.505619e-05 -9.2652523e-06 1.272929e-05 -389.4322 0 989200 -389.4322 -389.4322 1.8181148e-06 -1.9170904e-06 5.597648e-06 1.7737867e-06 -389.4322 0 989300 -389.4322 -389.4322 4.7122497e-09 1.3235717e-08 -1.1679866e-08 1.2580897e-08 -389.4322 0 989400 -389.4322 -389.4322 -2.3385585e-08 -3.676566e-08 -2.8626831e-08 -4.7642624e-09 -389.4322 0 989446 -389.4322 -389.4322 9.1784696e-09 6.5816746e-09 8.6134272e-09 1.2340307e-08 -389.4322 0 Loop time of 0.716371 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 = -389.432102872 -389.432199169 -389.432199169 Force two-norm initial, final = 0.159144 1.98037e-11 Force max component initial, final = 0.151956 1.46512e-11 Final line search alpha, max atom move = 1 1.46512e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60077 | 0.60077 | 0.60077 | 0.0 | 83.86 Neigh | 0.014791 | 0.014791 | 0.014791 | 0.0 | 2.06 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 3.19 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.13 Other | | 0.07685 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 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 : 989446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989446 -389.42137 -389.42137 -33.35074 -198.1135 12.081504 85.979775 -389.42137 0 989500 -389.42144 -389.42144 -2.7133485 -4.6959687 -0.036130121 -3.4079468 -389.42144 0 989600 -389.42144 -389.42144 -0.7444134 -0.86288791 0.14426051 -1.5146128 -389.42144 0 989700 -389.42145 -389.42145 -0.5830501 -1.0647735 -1.0222968 0.33791991 -389.42145 0 989800 -389.42145 -389.42145 -0.66593412 0.26833672 -1.7086155 -0.55752354 -389.42145 0 989900 -389.42145 -389.42145 0.011772556 -0.025582505 0.02389704 0.037003132 -389.42145 0 990000 -389.42145 -389.42145 0.00040898949 0.00046277955 0.00036986379 0.00039432513 -389.42145 0 990100 -389.42145 -389.42145 1.0014403e-05 8.8937537e-06 1.10137e-05 1.0135754e-05 -389.42145 0 990123 -389.42145 -389.42145 -3.3458178e-07 -1.1913785e-05 -3.5580237e-06 1.4468063e-05 -389.42145 0 Loop time of 0.507001 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 = -389.421374584 -389.421445724 -389.421445724 Force two-norm initial, final = 0.257165 2.31876e-08 Force max component initial, final = 0.235243 1.71764e-08 Final line search alpha, max atom move = 1 1.71764e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42934 | 0.42934 | 0.42934 | 0.0 | 84.68 Neigh | 0.0077827 | 0.0077827 | 0.0077827 | 0.0 | 1.54 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.13 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.13 Other | | 0.0532 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 990123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990123 -389.42088 -389.42088 12.910726 -99.059631 35.048781 102.74303 -389.42088 0 990200 -389.42094 -389.42094 1.5675464 1.7268037 0.67341158 2.3024239 -389.42094 0 990300 -389.42095 -389.42095 1.6038444 2.0241861 2.1280822 0.65926474 -389.42095 0 990400 -389.42095 -389.42095 0.60042739 0.87141045 1.075416 -0.14554424 -389.42095 0 990500 -389.42095 -389.42095 0.32832437 0.29204764 0.22542152 0.46750394 -389.42095 0 990600 -389.42095 -389.42095 0.050727872 0.14277947 0.10885098 -0.099446836 -389.42095 0 990700 -389.42095 -389.42095 0.0057068237 0.019374317 -0.0093443262 0.0070904806 -389.42095 0 990800 -389.42095 -389.42095 -0.0034217253 0.0030535234 0.003662744 -0.016981443 -389.42095 0 990900 -389.42095 -389.42095 -5.1284757e-06 1.1285136e-06 1.2087132e-10 -1.6514062e-05 -389.42095 0 991000 -389.42095 -389.42095 -3.2155646e-07 -9.3418067e-06 8.9722304e-06 -5.9509308e-07 -389.42095 0 991100 -389.42095 -389.42095 -2.2863959e-08 -1.6065337e-08 -4.6465215e-08 -6.0613249e-09 -389.42095 0 991200 -389.42095 -389.42095 1.5027609e-09 1.0215274e-09 5.3246258e-09 -1.8378705e-09 -389.42095 0 991206 -389.42095 -389.42095 2.2097486e-09 2.8358419e-09 4.5686132e-10 3.3365427e-09 -389.42095 0 Loop time of 0.826635 on 1 procs for 1083 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420880262 -389.42094594 -389.42094594 Force two-norm initial, final = 0.175111 5.38677e-12 Force max component initial, final = 0.121995 3.96131e-12 Final line search alpha, max atom move = 1 3.96131e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70438 | 0.70438 | 0.70438 | 0.0 | 85.21 Neigh | 0.0073552 | 0.0073552 | 0.0073552 | 0.0 | 0.89 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 3.09 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.13 Other | | 0.08802 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 991206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991206 -389.42682 -389.42682 101.75765 103.49099 44.647553 157.13441 -389.42682 0 991300 -389.42695 -389.42695 -1.9958423 -0.048202945 -5.5619578 -0.37736617 -389.42695 0 991400 -389.42695 -389.42695 -0.73175561 0.14448597 -1.0293943 -1.3103585 -389.42695 0 991500 -389.42696 -389.42696 -1.6317303 -0.19420068 -2.308067 -2.3929233 -389.42696 0 991600 -389.42696 -389.42696 -0.37423233 0.058094084 -0.24401752 -0.93677354 -389.42696 0 991700 -389.42696 -389.42696 -0.32474926 -0.14452938 -0.34958245 -0.48013595 -389.42696 0 991800 -389.42696 -389.42696 -0.14180538 -0.12180945 -0.26880066 -0.03480603 -389.42696 0 991900 -389.42696 -389.42696 -0.029695518 0.099246125 -0.082163785 -0.10616889 -389.42696 0 992000 -389.42696 -389.42696 0.015236921 0.011542763 0.017726653 0.016441347 -389.42696 0 992100 -389.42696 -389.42696 8.8777584e-05 6.9897848e-05 0.00013714442 5.9290482e-05 -389.42696 0 992200 -389.42696 -389.42696 2.9303989e-06 3.2947226e-06 3.1911117e-06 2.3053625e-06 -389.42696 0 992300 -389.42696 -389.42696 -7.116763e-08 3.7110226e-06 1.6442304e-06 -5.5687559e-06 -389.42696 0 992359 -389.42696 -389.42696 -8.7358844e-08 2.2238657e-07 -4.1843854e-07 -6.6024566e-08 -389.42696 0 Loop time of 0.857923 on 1 procs for 1153 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426823028 -389.426959258 -389.426959258 Force two-norm initial, final = 0.230405 5.7378e-10 Force max component initial, final = 0.186583 4.96958e-10 Final line search alpha, max atom move = 1 4.96958e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7284 | 0.7284 | 0.7284 | 0.0 | 84.90 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 1.38 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 3.11 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.13 Other | | 0.08961 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 992359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992359 -389.43542 -389.43542 163.46965 218.9375 39.393435 232.07803 -389.43542 0 992400 -389.43576 -389.43576 6.5167206 2.2949614 10.680105 6.5750956 -389.43576 0 992500 -389.43581 -389.43581 -2.1047945 -1.5313637 -1.5982746 -3.1847451 -389.43581 0 992600 -389.43581 -389.43581 -0.087988206 -0.13994213 -0.26113882 0.13711633 -389.43581 0 992700 -389.43581 -389.43581 -0.14441403 -0.087511658 -0.027847731 -0.31788269 -389.43581 0 992800 -389.43581 -389.43581 -0.0035591398 0.016369268 -0.03923672 0.012190032 -389.43581 0 992900 -389.43581 -389.43581 0.0018978784 0.0018627015 0.0021679989 0.0016629349 -389.43581 0 993000 -389.43581 -389.43581 9.0334508e-06 9.544023e-05 -6.6926991e-05 -1.4128866e-06 -389.43581 0 993033 -389.43581 -389.43581 1.0477743e-06 -1.7659165e-06 6.0175869e-06 -1.1083476e-06 -389.43581 0 Loop time of 0.532771 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 = -389.435420132 -389.435808184 -389.435808184 Force two-norm initial, final = 0.383136 9.95982e-09 Force max component initial, final = 0.275611 7.1492e-09 Final line search alpha, max atom move = 1 7.1492e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43726 | 0.43726 | 0.43726 | 0.0 | 82.07 Neigh | 0.022759 | 0.022759 | 0.022759 | 0.0 | 4.27 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 3.22 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.13 Other | | 0.05475 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 993033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993033 -389.44613 -389.44613 164.48371 189.158 18.481049 285.81209 -389.44613 0 993100 -389.44673 -389.44673 -0.55037349 1.4380626 -0.60835399 -2.4808291 -389.44673 0 993200 -389.44676 -389.44676 0.92597544 1.0242743 1.0451379 0.70851409 -389.44676 0 993300 -389.44676 -389.44676 -0.14209492 -0.19326059 -0.016174486 -0.21684968 -389.44676 0 993400 -389.44676 -389.44676 -0.16923714 -0.32113705 -0.055480535 -0.13109384 -389.44676 0 993500 -389.44676 -389.44676 0.044639111 0.052846962 0.042814505 0.038255865 -389.44676 0 993600 -389.44676 -389.44676 -0.00078254919 -0.00085430112 -0.00068040477 -0.00081294168 -389.44676 0 993700 -389.44676 -389.44676 5.304762e-06 6.2655768e-06 2.2635381e-06 7.3851709e-06 -389.44676 0 993800 -389.44676 -389.44676 -1.1476688e-07 -1.1526062e-07 -1.1691511e-07 -1.1212491e-07 -389.44676 0 993898 -389.44676 -389.44676 -7.3589389e-08 -6.5158588e-08 -7.8194917e-08 -7.7414663e-08 -389.44676 0 Loop time of 0.705327 on 1 procs for 865 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 = -389.446133835 -389.446757549 -389.446757549 Force two-norm initial, final = 0.409435 1.52151e-10 Force max component initial, final = 0.339508 9.29296e-11 Final line search alpha, max atom move = 1 9.29296e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5741 | 0.5741 | 0.5741 | 0.0 | 81.40 Neigh | 0.033973 | 0.033973 | 0.033973 | 0.0 | 4.82 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 3.28 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.13 Other | | 0.07304 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 993898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993898 -389.45716 -389.45716 155.83998 118.64803 13.096718 335.7752 -389.45716 0 993900 -389.45723 -389.45723 -21.590545 -19.708153 -16.754162 -28.309319 -389.45723 0 994000 -389.458 -389.458 -3.1497097 -3.4137622 -3.0343111 -3.0010559 -389.458 0 994100 -389.45805 -389.45805 -0.059410884 -0.019446695 -0.07056357 -0.088222388 -389.45805 0 994200 -389.45805 -389.45805 -0.21137947 -0.54100698 -0.098619373 0.005487942 -389.45805 0 994300 -389.45805 -389.45805 -0.0052459012 -0.0065133251 -0.013917671 0.0046932923 -389.45805 0 994400 -389.45805 -389.45805 0.080051625 -0.015014949 0.15142101 0.10374881 -389.45805 0 994500 -389.45805 -389.45805 -0.0065657344 -0.013709834 0.023257421 -0.02924479 -389.45805 0 994600 -389.45805 -389.45805 -0.075709022 -0.11361432 -0.061401715 -0.052111037 -389.45805 0 994700 -389.45805 -389.45805 -0.00090984885 0.00016893791 -0.00095746506 -0.0019410194 -389.45805 0 994800 -389.45805 -389.45805 -1.504379e-05 -2.4119041e-05 -2.1478904e-05 4.6657608e-07 -389.45805 0 994900 -389.45805 -389.45805 8.2556554e-06 -5.485696e-07 4.3138346e-06 2.1001701e-05 -389.45805 0 994994 -389.45805 -389.45805 1.9474541e-07 5.1702423e-07 5.3528939e-07 -4.6807738e-07 -389.45805 0 Loop time of 0.875291 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 = -389.457158405 -389.458049796 -389.458049796 Force two-norm initial, final = 0.425269 1.0795e-09 Force max component initial, final = 0.398971 6.36371e-10 Final line search alpha, max atom move = 1 6.36371e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72086 | 0.72086 | 0.72086 | 0.0 | 82.36 Neigh | 0.032614 | 0.032614 | 0.032614 | 0.0 | 3.73 Comm | 0.028622 | 0.028622 | 0.028622 | 0.0 | 3.27 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.14 Other | | 0.09177 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 994994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994994 -389.46633 -389.46633 151.34864 69.54055 31.396303 353.10907 -389.46633 0 995000 -389.46674 -389.46674 -78.48809 -119.66397 -132.17916 16.378859 -389.46674 0 995100 -389.4673 -389.4673 -4.0941919 -4.5503463 -3.8098886 -3.9223408 -389.4673 0 995200 -389.46732 -389.46732 -1.6918907 -1.8263502 -1.0318069 -2.217515 -389.46732 0 995300 -389.46732 -389.46732 -1.2749492 -1.4917327 -1.910781 -0.42233401 -389.46732 0 995400 -389.46732 -389.46732 0.58095349 0.46877829 0.49955878 0.7745234 -389.46732 0 995500 -389.46732 -389.46732 -0.05358776 -0.051388492 -0.053384406 -0.055990382 -389.46732 0 995600 -389.46732 -389.46732 -0.0034256427 0.0035053833 -0.013670958 -0.00011135344 -389.46732 0 995700 -389.46732 -389.46732 0.0013049033 0.0010981025 0.0014902315 0.0013263759 -389.46732 0 995800 -389.46732 -389.46732 6.5268521e-08 -2.2362596e-06 1.6502252e-06 7.8183994e-07 -389.46732 0 995883 -389.46732 -389.46732 4.3078018e-10 -3.9369629e-09 1.3714763e-09 3.8578271e-09 -389.46732 0 Loop time of 0.714122 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 = -389.466328225 -389.467320586 -389.467320586 Force two-norm initial, final = 0.431317 1.6473e-11 Force max component initial, final = 0.419708 4.68136e-12 Final line search alpha, max atom move = 1 4.68136e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57844 | 0.57844 | 0.57844 | 0.0 | 81.00 Neigh | 0.037014 | 0.037014 | 0.037014 | 0.0 | 5.18 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 3.33 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.13 Other | | 0.07372 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 995883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995883 -389.46682 -389.46682 -36.51115 -46.061945 25.343186 -88.81469 -389.46682 0 995900 -389.46685 -389.46685 3.3236695 3.5009521 3.4595716 3.0104847 -389.46685 0 996000 -389.46687 -389.46687 -0.11441303 -1.9412892 1.2531089 0.3449412 -389.46687 0 996100 -389.46687 -389.46687 -0.024974518 0.012387688 -0.034276599 -0.053034643 -389.46687 0 996200 -389.46687 -389.46687 6.0302126e-05 -1.6292796e-05 -0.00018562355 0.00038282272 -389.46687 0 996300 -389.46687 -389.46687 2.0431855e-06 2.0073915e-06 2.167963e-06 1.9542019e-06 -389.46687 0 996400 -389.46687 -389.46687 -4.5134111e-09 -5.6934365e-09 -6.1718829e-09 -1.6749139e-09 -389.46687 0 Loop time of 0.39739 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466815603 -389.466872698 -389.466872698 Force two-norm initial, final = 0.123175 1.29738e-11 Force max component initial, final = 0.1056 7.33724e-12 Final line search alpha, max atom move = 1 7.33724e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33032 | 0.33032 | 0.33032 | 0.0 | 83.12 Neigh | 0.011453 | 0.011453 | 0.011453 | 0.0 | 2.88 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.22 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.04218 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 996400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996400 -389.45145 -389.45145 -164.74742 -127.38004 5.9346095 -372.79682 -389.45145 0 996500 -389.45257 -389.45257 4.3801712 4.4990938 4.3019975 4.3394222 -389.45257 0 996600 -389.4526 -389.4526 0.56806805 -0.017245801 0.091943698 1.6295063 -389.4526 0 996700 -389.4526 -389.4526 0.36646071 0.45620122 0.21934494 0.42383596 -389.4526 0 996800 -389.4526 -389.4526 -0.030044656 -0.03232189 -0.036982542 -0.020829537 -389.4526 0 996900 -389.4526 -389.4526 0.033275068 0.047065822 0.089729742 -0.036970359 -389.4526 0 997000 -389.4526 -389.4526 -0.0018119522 -0.0018673381 -0.0018084682 -0.0017600503 -389.4526 0 997021 -389.4526 -389.4526 0.00024841131 0.00024864214 0.00022025857 0.00027633322 -389.4526 0 Loop time of 0.49638 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451446652 -389.452595444 -389.452595444 Force two-norm initial, final = 0.470318 7.43464e-07 Force max component initial, final = 0.443219 3.28611e-07 Final line search alpha, max atom move = 1 3.28611e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38849 | 0.38849 | 0.38849 | 0.0 | 78.26 Neigh | 0.041041 | 0.041041 | 0.041041 | 0.0 | 8.27 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 3.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.13 Other | | 0.04893 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 116 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 : 997021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997021 -389.41962 -389.41962 -120.28583 -129.71687 7.6979221 -238.83856 -389.41962 0 997100 -389.41997 -389.41997 0.29545417 1.952691 0.77635012 -1.8426786 -389.41997 0 997200 -389.41999 -389.41999 0.88034351 1.2171277 1.4174076 0.0064951988 -389.41999 0 997300 -389.41999 -389.41999 0.47538834 0.056899728 0.83733847 0.53192682 -389.41999 0 997400 -389.41999 -389.41999 0.064780226 0.16472684 -0.013883659 0.043497496 -389.41999 0 997500 -389.41999 -389.41999 -0.021024405 0.0039426571 -0.058959392 -0.0080564815 -389.41999 0 997600 -389.41999 -389.41999 -2.173545e-05 -6.5966531e-05 5.7862046e-05 -5.7101865e-05 -389.41999 0 997700 -389.41999 -389.41999 0.00011138211 4.4398502e-06 0.00013081354 0.00019889294 -389.41999 0 997800 -389.41999 -389.41999 2.5622544e-08 4.9270841e-08 3.1599279e-08 -4.0024882e-09 -389.41999 0 997900 -389.41999 -389.41999 4.3212596e-09 -3.329381e-08 3.746467e-09 4.2511122e-08 -389.41999 0 997987 -389.41999 -389.41999 5.4423702e-10 2.894597e-09 -6.1716986e-10 -6.4471604e-10 -389.41999 0 Loop time of 0.823163 on 1 procs for 966 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 = -389.419624273 -389.419991543 -389.419991543 Force two-norm initial, final = 0.325146 4.52942e-12 Force max component initial, final = 0.283849 3.43951e-12 Final line search alpha, max atom move = 1 3.43951e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68465 | 0.68465 | 0.68465 | 0.0 | 83.17 Neigh | 0.021317 | 0.021317 | 0.021317 | 0.0 | 2.59 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 3.00 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.13 Other | | 0.09129 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 997987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997987 -389.36095 -389.36095 -2.9141594 -91.323263 0.61880034 81.961985 -389.36095 0 998000 -389.36168 -389.36168 -26.125507 -14.786133 -19.614195 -43.976194 -389.36168 0 998100 -389.36171 -389.36171 -1.80655 -0.47504565 -2.3322504 -2.612354 -389.36171 0 998200 -389.36171 -389.36171 0.29764588 0.42115556 0.19420873 0.27757333 -389.36171 0 998300 -389.36171 -389.36171 -0.0041228517 -0.030759587 0.022900605 -0.0045095732 -389.36171 0 998379 -389.36171 -389.36171 0.0068362431 0.0072076596 0.0074621591 0.0058389105 -389.36171 0 Loop time of 0.388547 on 1 procs for 392 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360950523 -389.361708456 -389.361708456 Force two-norm initial, final = 0.18027 1.416e-05 Force max component initial, final = 0.108512 8.86619e-06 Final line search alpha, max atom move = 1 8.86619e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32408 | 0.32408 | 0.32408 | 0.0 | 83.41 Neigh | 0.012638 | 0.012638 | 0.012638 | 0.0 | 3.25 Comm | 0.0098162 | 0.0098162 | 0.0098162 | 0.0 | 2.53 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.11 Other | | 0.04152 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 998379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998379 -389.27466 -389.27466 132.29364 -10.110227 8.9318907 398.05924 -389.27466 0 998400 -389.2775 -389.2775 77.222686 -0.16781702 76.018289 155.81759 -389.2775 0 998500 -389.27785 -389.27785 6.2788349 13.795594 4.0414456 0.99946485 -389.27785 0 998600 -389.27786 -389.27786 -0.006907011 -0.024161155 -0.023493654 0.026933776 -389.27786 0 998700 -389.27786 -389.27786 -0.065859584 -0.054314089 -0.10298023 -0.040284432 -389.27786 0 998800 -389.27786 -389.27786 -0.0065353472 -0.029605391 -0.0056605333 0.015659883 -389.27786 0 998900 -389.27786 -389.27786 -6.0583767e-06 -4.2120733e-06 -1.0916232e-05 -3.0468251e-06 -389.27786 0 999000 -389.27786 -389.27786 -1.9141034e-07 7.4236129e-06 -7.7944432e-06 -2.0340067e-07 -389.27786 0 999100 -389.27786 -389.27786 2.2234989e-09 -2.4413538e-09 1.8470503e-08 -9.358653e-09 -389.27786 0 999171 -389.27786 -389.27786 2.6294332e-09 3.3499152e-09 4.546879e-09 -8.4945288e-12 -389.27786 0 Loop time of 0.625795 on 1 procs for 792 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 = -389.27466178 -389.277861265 -389.277861265 Force two-norm initial, final = 0.513616 1.42444e-11 Force max component initial, final = 0.472993 5.40375e-12 Final line search alpha, max atom move = 1 5.40375e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51237 | 0.51237 | 0.51237 | 0.0 | 81.87 Neigh | 0.026776 | 0.026776 | 0.026776 | 0.0 | 4.28 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 3.30 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.14 Other | | 0.06494 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 999171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999171 -389.17046 -389.17046 258.47298 94.799286 50.282894 630.33676 -389.17046 0 999200 -389.17563 -389.17563 19.349306 25.176341 24.997333 7.8742435 -389.17563 0 999300 -389.17595 -389.17595 1.3037234 3.4507883 1.1250417 -0.66465976 -389.17595 0 999400 -389.17596 -389.17596 -0.027324792 0.22625196 -0.070877981 -0.23734835 -389.17596 0 999500 -389.17596 -389.17596 -0.098609559 -0.081765964 -0.022745919 -0.19131679 -389.17596 0 999600 -389.17596 -389.17596 0.00076744432 0.0081577536 -0.0016707012 -0.0041847194 -389.17596 0 999700 -389.17596 -389.17596 0.0013152592 0.00039319544 0.0031928068 0.00035977537 -389.17596 0 999800 -389.17596 -389.17596 0.00068447099 0.00077987148 0.00060776086 0.00066578063 -389.17596 0 999900 -389.17596 -389.17596 3.0961448e-08 -1.0735094e-07 1.4084275e-07 5.9392531e-08 -389.17596 0 999907 -389.17596 -389.17596 -1.5978356e-07 3.1839242e-06 -1.6322468e-06 -2.0310282e-06 -389.17596 0 Loop time of 0.633491 on 1 procs for 736 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 = -389.170463744 -389.17595572 -389.17595572 Force two-norm initial, final = 0.805682 5.87414e-09 Force max component initial, final = 0.749181 3.78617e-09 Final line search alpha, max atom move = 1 3.78617e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5084 | 0.5084 | 0.5084 | 0.0 | 80.25 Neigh | 0.036239 | 0.036239 | 0.036239 | 0.0 | 5.72 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 3.41 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.13 Other | | 0.06625 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 999907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999907 -389.05751 -389.05751 362.861 240.8546 98.917274 748.81113 -389.05751 0 1000000 -389.065 -389.065 0.64826031 -10.892623 1.6452363 11.192167 -389.065 0 1000100 -389.06502 -389.06502 0.60412759 1.8050464 1.4742927 -1.4669563 -389.06502 0 1000200 -389.06502 -389.06502 0.0018560428 -0.16497736 0.12615151 0.044393979 -389.06502 0 1000300 -389.06502 -389.06502 -0.11668938 -0.12168324 -0.12526505 -0.10311986 -389.06502 0 1000400 -389.06502 -389.06502 -2.0774001e-05 0.00014451069 -0.00020309483 -3.7378707e-06 -389.06502 0 1000419 -389.06502 -389.06502 0.00029873663 0.00083574639 -0.00104284 0.0011033035 -389.06502 0 Loop time of 0.424459 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05750785 -389.065018058 -389.065018058 Force two-norm initial, final = 0.994062 2.07442e-06 Force max component initial, final = 0.890301 1.31184e-06 Final line search alpha, max atom move = 1 1.31184e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33244 | 0.33244 | 0.33244 | 0.0 | 78.32 Neigh | 0.033684 | 0.033684 | 0.033684 | 0.0 | 7.94 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.04293 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000419 -388.94541 -388.94541 430.67371 313.63695 124.88805 853.49614 -388.94541 0 1000500 -388.95449 -388.95449 12.118797 -23.758383 76.524926 -16.410152 -388.95449 0 1000600 -388.95456 -388.95456 -1.0777929 -0.56079206 -3.1816302 0.50904357 -388.95456 0 1000700 -388.95456 -388.95456 -0.56884935 -0.49230549 -0.58651571 -0.62772686 -388.95456 0 1000800 -388.95456 -388.95456 -0.0087622721 -0.039238822 0.0093233942 0.0036286114 -388.95456 0 1000900 -388.95456 -388.95456 0.0004977238 0.0058582941 -0.00063181129 -0.0037333114 -388.95456 0 1000942 -388.95456 -388.95456 0.00023526547 0.014640194 0.0012734493 -0.015207847 -388.95456 0 Loop time of 0.424312 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945409377 -388.954564549 -388.954564549 Force two-norm initial, final = 1.14353 4.21151e-05 Force max component initial, final = 1.01527 1.80914e-05 Final line search alpha, max atom move = 1 1.80914e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33553 | 0.33553 | 0.33553 | 0.0 | 79.08 Neigh | 0.030645 | 0.030645 | 0.030645 | 0.0 | 7.22 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.04289 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 1000942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000942 -388.83822 -388.83822 411.16292 270.17004 96.473066 866.84567 -388.83822 0 1001000 -388.84737 -388.84737 13.238129 5.6728531 22.240465 11.80107 -388.84737 0 1001100 -388.84776 -388.84776 -0.0033946656 2.5324924 4.2943023 -6.8369787 -388.84776 0 1001200 -388.84776 -388.84776 -0.60131468 0.073685845 -1.3300634 -0.54756653 -388.84776 0 1001300 -388.84776 -388.84776 -0.14786939 -0.18867071 0.059768085 -0.31470555 -388.84776 0 1001400 -388.84776 -388.84776 -0.053639795 -0.13753351 0.023391774 -0.046777651 -388.84776 0 1001500 -388.84776 -388.84776 -0.13492841 -0.21052964 -0.016188151 -0.17806744 -388.84776 0 1001600 -388.84776 -388.84776 -0.15967552 -0.25418675 -0.11674277 -0.10809705 -388.84776 0 1001700 -388.84776 -388.84776 0.025241835 0.10514283 -0.080473145 0.051055822 -388.84776 0 1001800 -388.84776 -388.84776 -0.011475723 -0.024120198 0.00085348947 -0.01116046 -388.84776 0 1001900 -388.84776 -388.84776 -0.00017356757 -0.00023011445 -4.9230849e-05 -0.00024135742 -388.84776 0 1002000 -388.84776 -388.84776 -1.000212e-05 -1.1057048e-05 -1.0501162e-05 -8.4481481e-06 -388.84776 0 1002100 -388.84776 -388.84776 5.5806588e-07 5.3595306e-07 7.9611776e-07 3.4212681e-07 -388.84776 0 1002114 -388.84776 -388.84776 9.7908053e-09 3.779302e-08 1.1570017e-08 -1.9990621e-08 -388.84776 0 Loop time of 0.91767 on 1 procs for 1172 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838217982 -388.847763971 -388.847763971 Force two-norm initial, final = 1.13689 8.65188e-10 Force max component initial, final = 1.03176 1.92913e-10 Final line search alpha, max atom move = 1 1.92913e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74811 | 0.74811 | 0.74811 | 0.0 | 81.52 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 4.60 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 3.33 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.03 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.13 Other | | 0.09534 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1002114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002114 -388.73732 -388.73732 439.74893 312.61182 119.41822 887.21674 -388.73732 0 1002200 -388.74837 -388.74837 5.7476677 2.8249122 1.3096079 13.108483 -388.74837 0 1002300 -388.74856 -388.74856 0.40711786 9.2754177 4.6538987 -12.707963 -388.74856 0 1002400 -388.74857 -388.74857 -1.2234448 -2.436121 -0.38486175 -0.84935153 -388.74857 0 1002500 -388.74857 -388.74857 -0.0043022913 0.0068378742 -0.028268547 0.0085237991 -388.74857 0 1002600 -388.74857 -388.74857 0.0025339434 0.0022034037 0.002982573 0.0024158537 -388.74857 0 1002700 -388.74857 -388.74857 -4.2714993e-05 -4.488126e-05 -4.1505914e-05 -4.1757805e-05 -388.74857 0 1002800 -388.74857 -388.74857 4.7782734e-08 6.11322e-07 -1.0968321e-06 6.2885833e-07 -388.74857 0 1002900 -388.74857 -388.74857 -1.6738159e-07 -2.4940377e-07 4.5565592e-09 -2.5729757e-07 -388.74857 0 1002908 -388.74857 -388.74857 -6.9253257e-09 -1.6034863e-10 -2.8449311e-08 7.8336827e-09 -388.74857 0 Loop time of 0.616046 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 = -388.737317411 -388.748569841 -388.748569841 Force two-norm initial, final = 1.17673 5.03702e-11 Force max component initial, final = 1.05665 3.39097e-11 Final line search alpha, max atom move = 1 3.39097e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48724 | 0.48724 | 0.48724 | 0.0 | 79.09 Neigh | 0.045468 | 0.045468 | 0.045468 | 0.0 | 7.38 Comm | 0.021115 | 0.021115 | 0.021115 | 0.0 | 3.43 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.12 Other | | 0.06131 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 122 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 : 1002908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002908 -388.75738 -388.75738 8.5077513 27.211626 21.801375 -23.489747 -388.75738 0 1003000 -388.75741 -388.75741 -0.30010871 0.16593256 -0.11782129 -0.9484374 -388.75741 0 1003100 -388.75741 -388.75741 -0.1287982 -0.049464546 0.19173776 -0.52866783 -388.75741 0 1003200 -388.75741 -388.75741 0.081538617 0.091711099 0.073607347 0.079297407 -388.75741 0 1003300 -388.75741 -388.75741 0.0034905558 0.0087126871 -0.0051265121 0.0068854924 -388.75741 0 1003400 -388.75741 -388.75741 3.6195384e-06 5.8116768e-05 -2.882098e-05 -1.8437173e-05 -388.75741 0 1003432 -388.75741 -388.75741 3.6331911e-07 -3.104675e-06 1.1586415e-05 -7.3917831e-06 -388.75741 0 Loop time of 0.404669 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75737908 -388.757410679 -388.757410679 Force two-norm initial, final = 0.0530331 1.79238e-08 Force max component initial, final = 0.0324339 1.38097e-08 Final line search alpha, max atom move = 1 1.38097e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33921 | 0.33921 | 0.33921 | 0.0 | 83.82 Neigh | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 2.10 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 3.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.13 Other | | 0.04334 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1003432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003432 -388.66524 -388.66524 473.17839 394.86709 187.14103 837.52706 -388.66524 0 1003500 -388.67819 -388.67819 47.69821 58.995099 81.597997 2.5015322 -388.67819 0 1003600 -388.67907 -388.67907 1.7016091 2.0069304 1.1520129 1.9458839 -388.67907 0 1003700 -388.67909 -388.67909 0.5086886 0.54194259 0.50163952 0.48248368 -388.67909 0 1003800 -388.67909 -388.67909 -0.10733245 -0.067316276 -0.10477447 -0.1499066 -388.67909 0 1003900 -388.67909 -388.67909 0.015447658 -0.0023079572 0.045528906 0.0031220245 -388.67909 0 1004000 -388.67909 -388.67909 0.00099350093 0.001049055 -0.00026241451 0.0021938623 -388.67909 0 1004100 -388.67909 -388.67909 0.0009349834 0.0064117333 -0.0052286968 0.0016219137 -388.67909 0 1004164 -388.67909 -388.67909 -0.00012759698 -0.00013133573 -3.5583783e-05 -0.00021587142 -388.67909 0 Loop time of 0.569262 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665236039 -388.679088671 -388.679088671 Force two-norm initial, final = 1.16744 3.85169e-07 Force max component initial, final = 0.998247 2.57278e-07 Final line search alpha, max atom move = 1 2.57278e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44978 | 0.44978 | 0.44978 | 0.0 | 79.01 Neigh | 0.043031 | 0.043031 | 0.043031 | 0.0 | 7.56 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 3.40 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.13 Other | | 0.05618 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004164 -388.6163 -388.6163 402.63404 396.24526 203.79143 607.86542 -388.6163 0 1004200 -388.62679 -388.62679 -202.5058 -209.2917 -232.71136 -165.51434 -388.62679 0 1004300 -388.63199 -388.63199 9.5415977 9.7701941 -3.506797 22.361396 -388.63199 0 1004400 -388.63243 -388.63243 9.6683751 11.720406 10.018396 7.2663238 -388.63243 0 1004500 -388.63244 -388.63244 0.25058287 0.32550837 0.20732954 0.21891071 -388.63244 0 1004600 -388.63244 -388.63244 -0.17742853 -0.056128936 -0.18496176 -0.29119489 -388.63244 0 1004700 -388.63244 -388.63244 -0.10356629 -0.063558559 -0.062201435 -0.18493888 -388.63244 0 1004800 -388.63244 -388.63244 -0.20404355 -0.33322206 -0.27348055 -0.0054280476 -388.63244 0 1004900 -388.63244 -388.63244 -0.13742294 -0.1533959 -0.44587097 0.18699804 -388.63244 0 1004949 -388.63244 -388.63244 0.04469812 0.018863499 0.069952008 0.045278853 -388.63244 0 Loop time of 0.652864 on 1 procs for 785 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 = -388.616296012 -388.632441454 -388.632441454 Force two-norm initial, final = 0.931441 0.000102535 Force max component initial, final = 0.725411 8.36416e-05 Final line search alpha, max atom move = 1 8.36416e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50178 | 0.50178 | 0.50178 | 0.0 | 76.86 Neigh | 0.062422 | 0.062422 | 0.062422 | 0.0 | 9.56 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 3.54 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.06456 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 168 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 : 1004949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004949 -388.59963 -388.59963 337.03268 361.48954 118.27851 531.33001 -388.59963 0 1005000 -388.61153 -388.61153 -191.57177 -220.97253 -64.507393 -289.2354 -388.61153 0 1005100 -388.61398 -388.61398 7.3651972 -2.4517796 13.144133 11.403238 -388.61398 0 1005200 -388.61426 -388.61426 1.3147557 4.5345111 -2.4584396 1.8681956 -388.61426 0 1005300 -388.61427 -388.61427 0.22749716 0.2343916 0.23525094 0.21284895 -388.61427 0 1005400 -388.61427 -388.61427 -0.039923356 -0.061887016 -0.16468442 0.10680136 -388.61427 0 1005500 -388.61427 -388.61427 1.4441917e-05 3.3487881e-05 8.6424364e-05 -7.6586494e-05 -388.61427 0 1005600 -388.61427 -388.61427 2.5291305e-07 4.4442047e-06 -2.6387581e-05 2.2702115e-05 -388.61427 0 1005700 -388.61427 -388.61427 -6.1544719e-07 -6.4681883e-06 7.5231994e-06 -2.9013527e-06 -388.61427 0 1005726 -388.61427 -388.61427 2.9154425e-07 4.3903796e-07 1.3831778e-07 2.9727702e-07 -388.61427 0 Loop time of 0.616298 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 = -388.599625063 -388.61427027 -388.61427027 Force two-norm initial, final = 0.804413 6.68969e-10 Force max component initial, final = 0.635156 5.25767e-10 Final line search alpha, max atom move = 1 5.25767e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48363 | 0.48363 | 0.48363 | 0.0 | 78.47 Neigh | 0.049014 | 0.049014 | 0.049014 | 0.0 | 7.95 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.49 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.13 Other | | 0.06123 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 149 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 : 1005726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005726 -388.61383 -388.61383 486.54147 538.40628 169.53002 751.68811 -388.61383 0 1005800 -388.63151 -388.63151 5.4382151 -2.5239569 5.4121823 13.42642 -388.63151 0 1005900 -388.63256 -388.63256 10.491412 12.590565 11.337928 7.5457419 -388.63256 0 1006000 -388.63257 -388.63257 -0.33069482 -0.47625444 -0.15794614 -0.35788388 -388.63257 0 1006100 -388.63257 -388.63257 -0.0058164841 -0.1246244 0.12954354 -0.022368598 -388.63257 0 1006200 -388.63257 -388.63257 0.0081044086 -0.036301345 0.0022031685 0.058411403 -388.63257 0 1006300 -388.63257 -388.63257 4.0445947e-05 -0.00079602153 0.00066117372 0.00025618565 -388.63257 0 1006400 -388.63257 -388.63257 6.9025493e-07 4.63953e-07 1.3645323e-06 2.4227951e-07 -388.63257 0 1006500 -388.63257 -388.63257 -1.8472839e-06 -2.0559655e-06 -1.9745406e-06 -1.5113456e-06 -388.63257 0 1006600 -388.63257 -388.63257 -2.7964843e-09 -1.746626e-08 -1.0428038e-08 1.9504845e-08 -388.63257 0 1006688 -388.63257 -388.63257 -4.1545638e-09 1.2558537e-09 -7.2078299e-10 -1.2998762e-08 -388.63257 0 Loop time of 0.726474 on 1 procs for 962 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613830334 -388.632567787 -388.632567787 Force two-norm initial, final = 1.14091 1.57594e-11 Force max component initial, final = 0.900263 1.55713e-11 Final line search alpha, max atom move = 1 1.55713e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59595 | 0.59595 | 0.59595 | 0.0 | 82.03 Neigh | 0.029664 | 0.029664 | 0.029664 | 0.0 | 4.08 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 3.32 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.13 Other | | 0.07564 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006688 -388.65282 -388.65282 189.71056 219.63656 63.908778 285.58633 -388.65282 0 1006700 -388.65384 -388.65384 -17.348532 -30.569409 -23.778786 2.302599 -388.65384 0 1006800 -388.65437 -388.65437 7.340477 6.6749349 9.3507448 5.9957514 -388.65437 0 1006900 -388.65439 -388.65439 0.40816401 0.4621136 0.35317272 0.40920572 -388.65439 0 1007000 -388.65439 -388.65439 0.12255014 0.12097112 0.12030067 0.12637862 -388.65439 0 1007100 -388.65439 -388.65439 -4.7469103e-06 -0.00091092807 0.00080815987 8.8527469e-05 -388.65439 0 1007200 -388.65439 -388.65439 7.2160795e-07 3.4260361e-05 -1.3102105e-05 -1.8993432e-05 -388.65439 0 1007300 -388.65439 -388.65439 4.5444615e-06 3.5513596e-06 1.0017075e-05 6.495021e-08 -388.65439 0 1007400 -388.65439 -388.65439 9.3500111e-09 3.4601265e-08 5.8202188e-09 -1.237145e-08 -388.65439 0 1007496 -388.65439 -388.65439 -1.3532839e-10 2.6746054e-10 -8.868535e-11 -5.8476035e-10 -388.65439 0 Loop time of 0.636522 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652824988 -388.654390082 -388.654390082 Force two-norm initial, final = 0.445984 1.1412e-12 Force max component initial, final = 0.342696 7.01774e-13 Final line search alpha, max atom move = 1 7.01774e-13 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51202 | 0.51202 | 0.51202 | 0.0 | 80.44 Neigh | 0.03536 | 0.03536 | 0.03536 | 0.0 | 5.56 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 3.40 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.13 Other | | 0.06645 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1007496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007496 -388.66713 -388.66713 111.87655 131.99822 38.497399 165.13404 -388.66713 0 1007500 -388.6672 -388.6672 -34.438937 -28.238149 -169.31006 94.231402 -388.6672 0 1007600 -388.6676 -388.6676 -1.1465701 -1.1347347 -0.95841321 -1.3465623 -388.6676 0 1007700 -388.66761 -388.66761 -0.063466749 -0.10841915 -0.15432748 0.072346388 -388.66761 0 1007800 -388.66761 -388.66761 -0.0040546866 -0.0082659262 0.0014675533 -0.0053656869 -388.66761 0 1007900 -388.66761 -388.66761 -0.0006008027 -0.00061690447 -0.00061994919 -0.00056555444 -388.66761 0 1008000 -388.66761 -388.66761 -1.2944314e-07 -5.4134611e-07 1.0727978e-06 -9.197811e-07 -388.66761 0 1008100 -388.66761 -388.66761 -2.5270546e-08 -3.2899117e-08 -2.6208951e-08 -1.670357e-08 -388.66761 0 1008200 -388.66761 -388.66761 2.4099017e-09 -3.8276045e-09 5.9888574e-09 5.0684522e-09 -388.66761 0 1008248 -388.66761 -388.66761 -1.7466701e-09 -8.6968895e-10 -5.7175307e-10 -3.7985684e-09 -388.66761 0 Loop time of 0.617953 on 1 procs for 752 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 = -388.6671336 -388.667605573 -388.667605573 Force two-norm initial, final = 0.261764 4.93797e-12 Force max component initial, final = 0.19825 4.56064e-12 Final line search alpha, max atom move = 1 4.56064e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50108 | 0.50108 | 0.50108 | 0.0 | 81.09 Neigh | 0.028928 | 0.028928 | 0.028928 | 0.0 | 4.68 Comm | 0.020768 | 0.020768 | 0.020768 | 0.0 | 3.36 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.13 Other | | 0.06623 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1008248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008248 -388.66918 -388.66918 14.38261 16.991244 5.0261445 21.130441 -388.66918 0 1008300 -388.66919 -388.66919 -0.058867126 0.21667754 -0.46596624 0.072687318 -388.66919 0 1008400 -388.66919 -388.66919 -0.061792315 -0.07824419 -0.035695511 -0.071437243 -388.66919 0 1008500 -388.66919 -388.66919 -0.0013478035 0.00076745859 -0.00026513243 -0.0045457366 -388.66919 0 1008600 -388.66919 -388.66919 -0.0008214996 -0.00180437 0.00071040213 -0.0013705309 -388.66919 0 1008700 -388.66919 -388.66919 -4.9346389e-10 -4.5261131e-05 4.0670297e-05 4.5893531e-06 -388.66919 0 1008800 -388.66919 -388.66919 -7.8154859e-08 -1.0722429e-07 -6.3163123e-08 -6.407716e-08 -388.66919 0 1008840 -388.66919 -388.66919 -2.9941819e-09 -2.9252334e-09 -4.441279e-09 -1.6160333e-09 -388.66919 0 Loop time of 0.491564 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 = -388.669179797 -388.669187353 -388.669187353 Force two-norm initial, final = 0.033593 1.01642e-11 Force max component initial, final = 0.0253745 5.33351e-12 Final line search alpha, max atom move = 1 5.33351e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41841 | 0.41841 | 0.41841 | 0.0 | 85.12 Neigh | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.18 Comm | 0.015617 | 0.015617 | 0.015617 | 0.0 | 3.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.14 Other | | 0.05587 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1008840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008840 -388.65845 -388.65845 -85.543311 -102.74264 -29.279699 -124.60759 -388.65845 0 1008900 -388.65871 -388.65871 -9.5678276 -16.797688 0.13555856 -12.041353 -388.65871 0 1009000 -388.65872 -388.65872 -0.79031256 -0.21021117 -1.9073951 -0.25333144 -388.65872 0 1009100 -388.65872 -388.65872 -0.51980268 -0.11188753 -0.19299 -1.2545305 -388.65872 0 1009200 -388.65872 -388.65872 -0.44594797 -1.1243835 -0.2243075 0.010847137 -388.65872 0 1009300 -388.65872 -388.65872 -0.51889743 -0.47086358 -0.75842413 -0.32740456 -388.65872 0 1009400 -388.65872 -388.65872 -0.49496305 -0.65253923 -0.62785404 -0.20449587 -388.65872 0 1009500 -388.65872 -388.65872 -0.21743574 -0.44950949 -0.12709213 -0.075705607 -388.65872 0 1009600 -388.65873 -388.65873 0.01643123 -0.0049269904 0.00039253112 0.05382815 -388.65873 0 1009693 -388.65873 -388.65873 -0.0043234799 -0.0066622964 -0.0068892311 0.00058108769 -388.65873 0 Loop time of 0.632524 on 1 procs for 853 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 = -388.658446038 -388.658725123 -388.658725123 Force two-norm initial, final = 0.199879 1.36729e-05 Force max component initial, final = 0.14964 8.27129e-06 Final line search alpha, max atom move = 1 8.27129e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52674 | 0.52674 | 0.52674 | 0.0 | 83.28 Neigh | 0.017467 | 0.017467 | 0.017467 | 0.0 | 2.76 Comm | 0.02067 | 0.02067 | 0.02067 | 0.0 | 3.27 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.14 Other | | 0.06663 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1009693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009693 -388.6376 -388.6376 -163.79174 -195.29925 -55.345335 -240.73064 -388.6376 0 1009700 -388.63817 -388.63817 -16.553284 -18.358963 -16.865248 -14.435641 -388.63817 0 1009800 -388.63871 -388.63871 -13.901399 -9.8205621 -23.206347 -8.6772881 -388.63871 0 1009900 -388.63873 -388.63873 -3.5895527 -4.5262093 -2.797913 -3.4445359 -388.63873 0 1010000 -388.63874 -388.63874 0.32429025 0.30616728 0.3237618 0.34294167 -388.63874 0 1010100 -388.63874 -388.63874 -0.00014371128 0.022314527 0.072945394 -0.095691054 -388.63874 0 1010107 -388.63874 -388.63874 -0.026950855 -0.02853203 -0.02881607 -0.023504465 -388.63874 0 Loop time of 0.325121 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637597788 -388.638739073 -388.638739073 Force two-norm initial, final = 0.383533 6.87736e-05 Force max component initial, final = 0.289032 3.45814e-05 Final line search alpha, max atom move = 1 3.45814e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25687 | 0.25687 | 0.25687 | 0.0 | 79.01 Neigh | 0.024534 | 0.024534 | 0.024534 | 0.0 | 7.55 Comm | 0.011121 | 0.011121 | 0.011121 | 0.0 | 3.42 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.03212 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010107 -388.61142 -388.61142 -272.05106 -367.77977 -73.117815 -375.25558 -388.61142 0 1010200 -388.61519 -388.61519 -17.337815 -12.893426 -18.062637 -21.05738 -388.61519 0 1010300 -388.61528 -388.61528 1.329488 6.5624295 -1.0591427 -1.5148226 -388.61528 0 1010400 -388.61529 -388.61529 1.1643954 1.9969045 1.8545705 -0.35828889 -388.61529 0 1010500 -388.61529 -388.61529 0.54105233 0.780585 1.5751365 -0.73256448 -388.61529 0 1010600 -388.61529 -388.61529 -0.4625305 -0.4798765 -0.63294952 -0.27476548 -388.61529 0 1010700 -388.61529 -388.61529 -0.51121519 -0.39513146 -0.49630631 -0.64220781 -388.61529 0 1010800 -388.61529 -388.61529 0.01378633 -0.26530705 -0.0046133019 0.31127934 -388.61529 0 1010900 -388.61529 -388.61529 -0.028124833 -0.025203434 -0.015833105 -0.043337961 -388.61529 0 1010978 -388.61529 -388.61529 -0.00074128168 0.010344027 -0.018500682 0.0059328092 -388.61529 0 Loop time of 0.665754 on 1 procs for 871 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 = -388.611418522 -388.615290175 -388.615290175 Force two-norm initial, final = 0.644892 2.73123e-05 Force max component initial, final = 0.450359 2.21801e-05 Final line search alpha, max atom move = 1 2.21801e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53402 | 0.53402 | 0.53402 | 0.0 | 80.21 Neigh | 0.042244 | 0.042244 | 0.042244 | 0.0 | 6.35 Comm | 0.022313 | 0.022313 | 0.022313 | 0.0 | 3.35 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.12 Other | | 0.06621 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010978 -388.59823 -388.59823 -408.50211 -502.11919 -180.79984 -542.5873 -388.59823 0 1011000 -388.60722 -388.60722 -289.26638 -622.36275 -227.01945 -18.416948 -388.60722 0 1011100 -388.62316 -388.62316 46.014244 58.49057 23.277903 56.274259 -388.62316 0 1011200 -388.62429 -388.62429 6.451195 -2.9487745 4.5634733 17.738886 -388.62429 0 1011300 -388.62432 -388.62432 0.6787081 0.79031693 0.79270117 0.45310618 -388.62432 0 1011400 -388.62432 -388.62432 1.135687 -1.5899268 2.838798 2.1581897 -388.62432 0 1011500 -388.62432 -388.62432 -0.33423196 -0.35581734 -0.33304848 -0.31383005 -388.62432 0 1011600 -388.62432 -388.62432 0.12159729 0.28455572 0.15059874 -0.070362588 -388.62432 0 1011700 -388.62432 -388.62432 0.0010767087 0.0095956464 0.0026252098 -0.0089907302 -388.62432 0 1011800 -388.62432 -388.62432 -0.00072976923 -0.00077788993 0.0056389404 -0.0070503582 -388.62432 0 1011900 -388.62432 -388.62432 -0.0021144625 -0.0025474375 -0.0021928539 -0.0016030962 -388.62432 0 1012000 -388.62432 -388.62432 1.0489469e-05 -6.6291583e-05 7.651362e-07 9.6994853e-05 -388.62432 0 1012057 -388.62432 -388.62432 4.7712438e-07 2.1718184e-07 1.0118736e-07 1.1130039e-06 -388.62432 0 Loop time of 0.751317 on 1 procs for 1079 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598230556 -388.624324305 -388.624324305 Force two-norm initial, final = 0.925564 8.38279e-09 Force max component initial, final = 0.650575 1.98699e-09 Final line search alpha, max atom move = 1 1.98699e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57174 | 0.57174 | 0.57174 | 0.0 | 76.10 Neigh | 0.085639 | 0.085639 | 0.085639 | 0.0 | 11.40 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 3.59 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.11 Other | | 0.06598 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 266 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012057 -388.65483 -388.65483 -407.58024 -369.70067 -132.63405 -720.40599 -388.65483 0 1012100 -388.66691 -388.66691 36.646613 44.150396 33.635305 32.154138 -388.66691 0 1012200 -388.66788 -388.66788 -40.564618 -35.633292 -65.294603 -20.765958 -388.66788 0 1012300 -388.66793 -388.66793 1.0996331 1.9003296 1.0905134 0.30805638 -388.66793 0 1012400 -388.66794 -388.66794 0.83351149 0.79534059 1.7709646 -0.06577067 -388.66794 0 1012500 -388.66794 -388.66794 0.35886589 -0.72117929 0.79064221 1.0071348 -388.66794 0 1012600 -388.66794 -388.66794 0.11222441 0.13923646 0.096636246 0.10080052 -388.66794 0 1012700 -388.66794 -388.66794 0.065294744 0.097972731 -0.018497081 0.11640858 -388.66794 0 1012800 -388.66794 -388.66794 -0.003813822 0.038922568 -0.01665259 -0.033711444 -388.66794 0 1012810 -388.66794 -388.66794 -0.00013387434 -0.00053957113 -0.00018264019 0.0003205883 -388.66794 0 Loop time of 0.501361 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654832779 -388.667938662 -388.667938662 Force two-norm initial, final = 1.00394 6.0693e-06 Force max component initial, final = 0.861159 1.93935e-06 Final line search alpha, max atom move = 1 1.93935e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40704 | 0.40704 | 0.40704 | 0.0 | 81.19 Neigh | 0.029826 | 0.029826 | 0.029826 | 0.0 | 5.95 Comm | 0.016432 | 0.016432 | 0.016432 | 0.0 | 3.28 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.0473 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012810 -388.72239 -388.72239 -486.93214 -410.07 -223.68967 -827.03675 -388.72239 0 1012900 -388.73787 -388.73787 -44.237639 -48.535599 -42.891176 -41.286141 -388.73787 0 1013000 -388.73818 -388.73818 10.63499 7.7957118 11.340668 12.76859 -388.73818 0 1013100 -388.73819 -388.73819 2.3683996 0.83648702 1.4427792 4.8259325 -388.73819 0 1013200 -388.7382 -388.7382 1.4427576 1.8615657 1.0554822 1.4112248 -388.7382 0 1013300 -388.7382 -388.7382 -0.54222485 -0.71599675 -0.47655511 -0.43412271 -388.7382 0 1013374 -388.7382 -388.7382 -0.0052445833 -0.0061049424 -0.014986204 0.0053573969 -388.7382 0 Loop time of 0.392075 on 1 procs for 564 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 = -388.722385352 -388.738195653 -388.738195653 Force two-norm initial, final = 1.16291 2.08377e-05 Force max component initial, final = 0.987504 1.787e-05 Final line search alpha, max atom move = 1 1.787e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30609 | 0.30609 | 0.30609 | 0.0 | 78.07 Neigh | 0.036359 | 0.036359 | 0.036359 | 0.0 | 9.27 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 3.44 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.12 Other | | 0.03558 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013374 -388.82051 -388.82051 -347.58646 -294.94287 -180.55977 -567.25673 -388.82051 0 1013400 -388.82932 -388.82932 -46.990415 -2.96662 5.9991521 -144.00378 -388.82932 0 1013500 -388.83109 -388.83109 -9.3997946 -11.1768 -4.496055 -12.526529 -388.83109 0 1013600 -388.83111 -388.83111 -1.29345 0.080195299 -2.2829257 -1.6776196 -388.83111 0 1013700 -388.83111 -388.83111 -0.96754088 0.014699262 -1.2580078 -1.6593141 -388.83111 0 1013800 -388.83112 -388.83112 1.0319537 0.34393343 0.82876248 1.9231653 -388.83112 0 1013900 -388.83112 -388.83112 -0.069977371 -0.078026171 -0.068529036 -0.063376905 -388.83112 0 1014000 -388.83112 -388.83112 6.0762461e-05 -6.635136e-05 0.00017952566 6.9113087e-05 -388.83112 0 1014100 -388.83112 -388.83112 -0.00036751347 -0.00038623697 -0.00038575877 -0.00033054469 -388.83112 0 1014200 -388.83112 -388.83112 4.7161454e-08 4.7038057e-08 4.2458064e-08 5.1988239e-08 -388.83112 0 1014222 -388.83112 -388.83112 -1.3861203e-08 -1.525553e-08 -1.3668553e-08 -1.2659526e-08 -388.83112 0 Loop time of 0.590497 on 1 procs for 848 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 = -388.820514832 -388.831115873 -388.831115873 Force two-norm initial, final = 0.832113 3.04592e-11 Force max component initial, final = 0.676429 1.81744e-11 Final line search alpha, max atom move = 1 1.81744e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47242 | 0.47242 | 0.47242 | 0.0 | 80.00 Neigh | 0.042629 | 0.042629 | 0.042629 | 0.0 | 7.22 Comm | 0.019445 | 0.019445 | 0.019445 | 0.0 | 3.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.05512 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 129 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 : 1014222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014222 -388.9277 -388.9277 -372.86324 -232.50722 -131.98323 -754.09927 -388.9277 0 1014300 -388.94157 -388.94157 54.515127 14.450245 35.342254 113.75288 -388.94157 0 1014400 -388.94214 -388.94214 1.2680867 -1.2425286 5.4015941 -0.35480552 -388.94214 0 1014500 -388.94215 -388.94215 1.0921682 1.3077566 -0.81257897 2.7813268 -388.94215 0 1014600 -388.94216 -388.94216 -0.64636596 -1.0829644 -1.1922374 0.33610396 -388.94216 0 1014700 -388.94216 -388.94216 -0.40966282 -0.48408348 -0.39035881 -0.35454619 -388.94216 0 1014800 -388.94216 -388.94216 -0.00016397012 -0.0017005655 -0.00086716557 0.0020758207 -388.94216 0 1014899 -388.94216 -388.94216 0.00038688826 -0.0014934793 0.0018122062 0.00084193792 -388.94216 0 Loop time of 0.469263 on 1 procs for 677 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 = -388.927696028 -388.942156652 -388.942156652 Force two-norm initial, final = 0.992715 2.99607e-06 Force max component initial, final = 0.898419 2.15627e-06 Final line search alpha, max atom move = 1 2.15627e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3749 | 0.3749 | 0.3749 | 0.0 | 79.89 Neigh | 0.035196 | 0.035196 | 0.035196 | 0.0 | 7.50 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 3.32 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04288 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 1014899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014899 -389.06058 -389.06058 -395.92014 -231.60682 -113.39273 -842.76086 -389.06058 0 1014900 -389.06091 -389.06091 175.09975 282.09492 347.18797 -103.98363 -389.06091 0 1015000 -389.07252 -389.07252 -48.969369 -30.015969 -61.672174 -55.219962 -389.07252 0 1015100 -389.07259 -389.07259 -4.597912 -0.56250459 -3.1026381 -10.128593 -389.07259 0 1015200 -389.07259 -389.07259 0.24853825 0.32068352 0.23655719 0.18837403 -389.07259 0 1015300 -389.07259 -389.07259 0.68170578 0.83883386 -0.95802172 2.1643052 -389.07259 0 1015400 -389.07259 -389.07259 0.11385971 0.20119358 0.12615409 0.014231455 -389.07259 0 1015500 -389.07259 -389.07259 -0.013468413 -0.0049100803 -0.052931223 0.017436064 -389.07259 0 1015526 -389.07259 -389.07259 0.023612469 0.0073436872 0.041354428 0.022139291 -389.07259 0 Loop time of 0.453778 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 = -389.060580513 -389.072593383 -389.072593383 Force two-norm initial, final = 1.09349 7.42555e-05 Force max component initial, final = 1.00289 4.91694e-05 Final line search alpha, max atom move = 1 4.91694e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34759 | 0.34759 | 0.34759 | 0.0 | 76.60 Neigh | 0.050188 | 0.050188 | 0.050188 | 0.0 | 11.06 Comm | 0.015689 | 0.015689 | 0.015689 | 0.0 | 3.46 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.03972 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 146 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015526 -389.19884 -389.19884 -349.35753 -188.25026 -109.17693 -750.64539 -389.19884 0 1015600 -389.20801 -389.20801 -11.004416 -7.2757514 -10.373825 -15.363671 -389.20801 0 1015700 -389.20827 -389.20827 -2.1098143 -4.4050915 0.87527574 -2.799627 -389.20827 0 1015800 -389.20827 -389.20827 -4.215542 -4.5037301 -7.0734936 -1.0694025 -389.20827 0 1015900 -389.20829 -389.20829 0.34411461 0.12822256 0.67204099 0.23208027 -389.20829 0 1016000 -389.20829 -389.20829 0.43535822 0.53369371 0.24824906 0.52413189 -389.20829 0 1016100 -389.20829 -389.20829 0.006955145 0.0033845006 -0.0082577349 0.025738669 -389.20829 0 1016200 -389.20829 -389.20829 0.026503339 0.054449615 0.0060015628 0.019058838 -389.20829 0 1016300 -389.20829 -389.20829 -0.00015059875 -0.0077840303 0.0022033155 0.0051289185 -389.20829 0 1016400 -389.20829 -389.20829 -6.7043855e-06 -7.5401726e-05 1.9840325e-05 3.5448245e-05 -389.20829 0 1016500 -389.20829 -389.20829 2.6785639e-07 8.1001077e-07 -5.3783245e-07 5.3139086e-07 -389.20829 0 1016600 -389.20829 -389.20829 3.3422723e-08 4.3550444e-08 -7.1946679e-08 1.286644e-07 -389.20829 0 1016700 -389.20829 -389.20829 -1.2856378e-09 -3.0356317e-09 7.9209003e-10 -1.6133716e-09 -389.20829 0 1016800 -389.20829 -389.20829 -1.1290279e-09 -1.1493434e-09 -7.0702053e-10 -1.5307197e-09 -389.20829 0 1016806 -389.20829 -389.20829 -2.2557316e-09 -2.2186568e-09 -1.914928e-09 -2.63361e-09 -389.20829 0 Loop time of 0.899823 on 1 procs for 1280 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198844323 -389.208286445 -389.208286445 Force two-norm initial, final = 0.978764 6.11783e-12 Force max component initial, final = 0.892541 3.13183e-12 Final line search alpha, max atom move = 1 3.13183e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75084 | 0.75084 | 0.75084 | 0.0 | 83.44 Neigh | 0.032223 | 0.032223 | 0.032223 | 0.0 | 3.58 Comm | 0.028176 | 0.028176 | 0.028176 | 0.0 | 3.13 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.12 Other | | 0.08726 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016806 -389.33295 -389.33295 -244.778 -65.220443 -46.703853 -622.40972 -389.33295 0 1016900 -389.33981 -389.33981 7.2257276 0.02043598 17.529041 4.1277063 -389.33981 0 1017000 -389.33992 -389.33992 2.9498759 4.3763307 5.8747661 -1.401469 -389.33992 0 1017100 -389.33992 -389.33992 0.7412803 0.9592826 1.7310786 -0.46652031 -389.33992 0 1017200 -389.33992 -389.33992 0.0011717581 -0.021335093 -0.0078884527 0.03273882 -389.33992 0 1017300 -389.33992 -389.33992 0.018178585 0.020032783 0.020081188 0.014421784 -389.33992 0 1017355 -389.33992 -389.33992 0.0086226068 -0.004957392 0.011831334 0.018993879 -389.33992 0 Loop time of 0.405444 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332945902 -389.339920888 -389.339920888 Force two-norm initial, final = 0.79516 2.74124e-05 Force max component initial, final = 0.739593 2.25749e-05 Final line search alpha, max atom move = 1 2.25749e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30647 | 0.30647 | 0.30647 | 0.0 | 75.59 Neigh | 0.048912 | 0.048912 | 0.048912 | 0.0 | 12.06 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 3.48 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.12 Other | | 0.03537 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 148 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 : 1017355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017355 -389.4517 -389.4517 -130.02016 62.809979 5.2020471 -458.07251 -389.4517 0 1017400 -389.45589 -389.45589 -11.396129 -29.664537 -30.716474 26.192622 -389.45589 0 1017500 -389.45605 -389.45605 0.068092709 0.7455024 -1.0364874 0.49526315 -389.45605 0 1017600 -389.45605 -389.45605 -0.30397131 -0.23043482 -0.63802055 -0.043458564 -389.45605 0 1017700 -389.45605 -389.45605 -0.091241228 0.2062757 -0.066111243 -0.41388814 -389.45605 0 1017800 -389.45605 -389.45605 -0.25636971 -0.14819084 -0.28860823 -0.33231005 -389.45605 0 1017900 -389.45605 -389.45605 0.00067207221 0.0050017711 -0.01605637 0.013070816 -389.45605 0 1018000 -389.45605 -389.45605 0.0025813504 0.0027097041 0.0023602576 0.0026740893 -389.45605 0 1018020 -389.45605 -389.45605 -0.0032617348 -0.0029716623 -0.003646694 -0.0031668482 -389.45605 0 Loop time of 0.430679 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 = -389.451704321 -389.456051935 -389.456051935 Force two-norm initial, final = 0.592948 6.78862e-06 Force max component initial, final = 0.544074 4.33022e-06 Final line search alpha, max atom move = 1 4.33022e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3522 | 0.3522 | 0.3522 | 0.0 | 81.78 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 5.91 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 3.17 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.13 Other | | 0.03869 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 81 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018020 -389.5442 -389.5442 -79.549613 101.09932 36.467745 -376.2159 -389.5442 0 1018100 -389.54649 -389.54649 -2.2981347 6.6769876 -4.0158625 -9.5555292 -389.54649 0 1018200 -389.54651 -389.54651 -0.43487885 -1.0247072 0.86548938 -1.1454188 -389.54651 0 1018300 -389.54651 -389.54651 -0.48529488 -0.53109013 -0.45331963 -0.47147486 -389.54651 0 1018400 -389.54651 -389.54651 0.10485985 0.11521848 0.13869282 0.060668239 -389.54651 0 1018415 -389.54651 -389.54651 -0.0011255857 -0.0024595 0.014708038 -0.015625295 -389.54651 0 Loop time of 0.280238 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544196025 -389.54651059 -389.54651059 Force two-norm initial, final = 0.492321 2.59462e-05 Force max component initial, final = 0.446735 1.85599e-05 Final line search alpha, max atom move = 1 1.85599e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22169 | 0.22169 | 0.22169 | 0.0 | 79.11 Neigh | 0.023291 | 0.023291 | 0.023291 | 0.0 | 8.31 Comm | 0.0093913 | 0.0093913 | 0.0093913 | 0.0 | 3.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.12 Other | | 0.02547 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1018415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018415 -389.60365 -389.60365 -96.071831 19.053605 45.137285 -352.40638 -389.60365 0 1018500 -389.60498 -389.60498 -1.4731783 -4.3093147 1.0055489 -1.1157691 -389.60498 0 1018600 -389.605 -389.605 -0.1466977 0.26563878 -0.82477171 0.11903983 -389.605 0 1018700 -389.605 -389.605 -0.08218613 -0.24028359 0.0063109558 -0.01258576 -389.605 0 1018800 -389.605 -389.605 -0.026404726 -0.022486635 -0.030289638 -0.026437905 -389.605 0 1018860 -389.605 -389.605 1.1145987e-05 -4.5334353e-07 -0.00041055702 0.00044444833 -389.605 0 Loop time of 0.311247 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6036534 -389.605002699 -389.605002699 Force two-norm initial, final = 0.434983 8.41919e-07 Force max component initial, final = 0.418417 5.2784e-07 Final line search alpha, max atom move = 1 5.2784e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25791 | 0.25791 | 0.25791 | 0.0 | 82.86 Neigh | 0.013257 | 0.013257 | 0.013257 | 0.0 | 4.26 Comm | 0.0097702 | 0.0097702 | 0.0097702 | 0.0 | 3.14 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.13 Other | | 0.02984 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1018860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018860 -389.63287 -389.63287 -26.907806 -16.886805 62.517939 -126.35455 -389.63287 0 1018900 -389.63301 -389.63301 0.015026361 0.87043451 -1.1787976 0.35344221 -389.63301 0 1019000 -389.63302 -389.63302 0.9394295 1.7638738 0.75687358 0.29754115 -389.63302 0 1019100 -389.63302 -389.63302 1.0258388 0.68610406 0.80323657 1.5881759 -389.63302 0 1019200 -389.63302 -389.63302 0.57521403 1.134137 0.55569691 0.035808153 -389.63302 0 1019300 -389.63302 -389.63302 0.25569843 0.16869085 -0.28473647 0.88314091 -389.63302 0 1019400 -389.63302 -389.63302 0.19065169 0.18945732 0.13856389 0.24393388 -389.63302 0 1019500 -389.63302 -389.63302 0.14361717 0.10768201 0.14930327 0.17386624 -389.63302 0 1019600 -389.63302 -389.63302 0.16372064 0.18672022 0.098220953 0.20622075 -389.63302 0 1019700 -389.63302 -389.63302 0.00049995702 0.00081374076 0.00049924362 0.00018688668 -389.63302 0 1019800 -389.63302 -389.63302 3.1447844e-06 8.1101708e-06 4.4294697e-06 -3.1052872e-06 -389.63302 0 1019878 -389.63302 -389.63302 2.9443893e-08 -3.4738494e-08 2.6449932e-07 -1.4142914e-07 -389.63302 0 Loop time of 0.648966 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.632873421 -389.633023522 -389.633023522 Force two-norm initial, final = 0.171466 2.06955e-09 Force max component initial, final = 0.150001 5.11746e-10 Final line search alpha, max atom move = 1 5.11746e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55446 | 0.55446 | 0.55446 | 0.0 | 85.44 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 1.61 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 3.08 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.06305 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 1019878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019878 -389.63614 -389.63614 2.9772662 -46.822131 65.869658 -10.115728 -389.63614 0 1019900 -389.63614 -389.63614 -0.76351083 -0.7682293 -1.011366 -0.51093723 -389.63614 0 1019986 -389.63614 -389.63614 -0.080182024 -0.077582846 -0.060285503 -0.10267772 -389.63614 0 Loop time of 0.0651739 on 1 procs for 108 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 = -389.63613768 -389.636143948 -389.636143948 Force two-norm initial, final = 0.0967024 0.000168795 Force max component initial, final = 0.0781937 0.000121891 Final line search alpha, max atom move = 1 0.000121891 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056857 | 0.056857 | 0.056857 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019224 | 0.0019224 | 0.0019224 | 0.0 | 2.95 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.11 Other | | 0.006307 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019986 -389.61982 -389.61982 33.087848 -66.844502 76.649015 89.45903 -389.61982 0 1020000 -389.61989 -389.61989 2.1985432 0.43438033 4.131201 2.0300483 -389.61989 0 1020100 -389.6199 -389.6199 -0.070077035 -0.36613381 0.052372043 0.10353066 -389.6199 0 1020199 -389.6199 -389.6199 0.0005544002 -0.00027708001 0.0010397499 0.00090053067 -389.6199 0 Loop time of 0.132548 on 1 procs for 213 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619816243 -389.61990487 -389.61990487 Force two-norm initial, final = 0.162982 7.55782e-06 Force max component initial, final = 0.106197 1.58424e-06 Final line search alpha, max atom move = 1 1.58424e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11292 | 0.11292 | 0.11292 | 0.0 | 85.19 Neigh | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 2.14 Comm | 0.0040789 | 0.0040789 | 0.0040789 | 0.0 | 3.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.12 Other | | 0.01252 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1020199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020199 -389.59064 -389.59064 42.014048 -113.17497 70.632757 168.58436 -389.59064 0 1020200 -389.59067 -389.59067 -78.957409 -102.0657 -73.28006 -61.52647 -389.59067 0 1020300 -389.5909 -389.5909 1.5732287 1.2009217 0.39260224 3.1261622 -389.5909 0 1020400 -389.5909 -389.5909 0.0095715418 0.030731018 -0.10622919 0.1042128 -389.5909 0 1020500 -389.5909 -389.5909 0.002959606 -0.085625186 0.05897938 0.035524625 -389.5909 0 1020600 -389.5909 -389.5909 -1.1408625e-05 -0.00027268253 -3.7032747e-05 0.0002754894 -389.5909 0 1020700 -389.5909 -389.5909 -4.3744692e-05 -4.2008988e-05 -5.2307237e-05 -3.691785e-05 -389.5909 0 1020800 -389.5909 -389.5909 5.0789856e-08 3.6412126e-08 5.6435798e-08 5.9521643e-08 -389.5909 0 1020864 -389.5909 -389.5909 -8.6787786e-09 -9.1240564e-09 -9.2382821e-09 -7.6739974e-09 -389.5909 0 Loop time of 0.430685 on 1 procs for 665 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 = -389.590640624 -389.590900723 -389.590900723 Force two-norm initial, final = 0.259259 2.022e-11 Force max component initial, final = 0.200135 1.09673e-11 Final line search alpha, max atom move = 1 1.09673e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36647 | 0.36647 | 0.36647 | 0.0 | 85.09 Neigh | 0.0090177 | 0.0090177 | 0.0090177 | 0.0 | 2.09 Comm | 0.013193 | 0.013193 | 0.013193 | 0.0 | 3.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.04138 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1020864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020864 -389.55498 -389.55498 14.034678 -191.86486 39.772012 194.19689 -389.55498 0 1020900 -389.55528 -389.55528 -1.847652 1.7852515 -3.9373064 -3.3909011 -389.55528 0 1021000 -389.55529 -389.55529 -2.388025 -1.6377018 -3.9076052 -1.6187679 -389.55529 0 1021100 -389.55529 -389.55529 -1.6078206 -2.3112166 -1.5043147 -1.0079305 -389.55529 0 1021200 -389.55529 -389.55529 -1.1414604 -0.66026081 -0.80276803 -1.9613523 -389.55529 0 1021300 -389.5553 -389.5553 -0.016074463 -0.17181897 0.059774974 0.063820603 -389.5553 0 1021400 -389.5553 -389.5553 -0.0025786279 -0.002841265 -0.00259329 -0.0023013287 -389.5553 0 1021500 -389.5553 -389.5553 -9.5837844e-06 -6.7280433e-06 -6.8971064e-05 4.6947754e-05 -389.5553 0 1021600 -389.5553 -389.5553 -5.4351294e-08 5.3620686e-08 -1.4103649e-07 -7.5638081e-08 -389.5553 0 1021697 -389.5553 -389.5553 2.107799e-08 2.0730947e-08 1.9941813e-08 2.2561209e-08 -389.5553 0 Loop time of 0.554949 on 1 procs for 833 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554984998 -389.555296656 -389.555296656 Force two-norm initial, final = 0.33074 5.06873e-11 Force max component initial, final = 0.230553 2.6779e-11 Final line search alpha, max atom move = 1 2.6779e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47493 | 0.47493 | 0.47493 | 0.0 | 85.58 Neigh | 0.00736 | 0.00736 | 0.00736 | 0.0 | 1.33 Comm | 0.016923 | 0.016923 | 0.016923 | 0.0 | 3.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.13 Other | | 0.05488 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021697 -389.51756 -389.51756 -49.454341 -241.64041 -18.845235 112.12262 -389.51756 0 1021700 -389.51762 -389.51762 1.438284 18.418121 -1.5385608 -12.564708 -389.51762 0 1021800 -389.51773 -389.51773 0.20261875 1.1974705 -0.95785157 0.36823736 -389.51773 0 1021900 -389.51773 -389.51773 0.01141721 0.0060256511 0.0073176445 0.020908334 -389.51773 0 1022000 -389.51773 -389.51773 -0.0074823506 -0.0080178383 -0.0091632781 -0.0052659355 -389.51773 0 1022100 -389.51773 -389.51773 -1.9466271e-05 -6.5778631e-05 -1.6459323e-05 2.3839141e-05 -389.51773 0 1022200 -389.51773 -389.51773 -3.8446927e-07 1.5227796e-06 -5.8053023e-07 -2.0956572e-06 -389.51773 0 1022300 -389.51773 -389.51773 4.8204786e-09 3.3306471e-09 8.3942772e-09 2.7365116e-09 -389.51773 0 1022301 -389.51773 -389.51773 -1.0219369e-08 -1.0196793e-08 -9.3679973e-09 -1.1093318e-08 -389.51773 0 Loop time of 0.378911 on 1 procs for 604 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 = -389.517563792 -389.517726926 -389.517726926 Force two-norm initial, final = 0.318504 2.53959e-11 Force max component initial, final = 0.286885 1.3167e-11 Final line search alpha, max atom move = 1 1.3167e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3252 | 0.3252 | 0.3252 | 0.0 | 85.82 Neigh | 0.0059063 | 0.0059063 | 0.0059063 | 0.0 | 1.56 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 3.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.03571 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1022301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022301 -389.48129 -389.48129 -41.422535 -160.70057 -47.512963 83.945927 -389.48129 0 1022400 -389.48139 -389.48139 -0.27468355 -0.20083783 -0.63477098 0.011558154 -389.48139 0 1022500 -389.48139 -389.48139 0.015931865 0.015436462 0.026029204 0.0063299305 -389.48139 0 1022597 -389.48139 -389.48139 7.3053311e-05 0.022789894 -0.00033360993 -0.022237124 -389.48139 0 Loop time of 0.194437 on 1 procs for 296 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 = -389.481285078 -389.481391309 -389.481391309 Force two-norm initial, final = 0.224519 3.78588e-05 Force max component initial, final = 0.190782 2.70593e-05 Final line search alpha, max atom move = 1 2.70593e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16516 | 0.16516 | 0.16516 | 0.0 | 84.94 Neigh | 0.0045359 | 0.0045359 | 0.0045359 | 0.0 | 2.33 Comm | 0.0059085 | 0.0059085 | 0.0059085 | 0.0 | 3.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.12 Other | | 0.01856 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1022597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022597 -389.45049 -389.45049 46.226446 34.088188 -35.048878 139.64003 -389.45049 0 1022600 -389.45051 -389.45051 31.329794 30.605468 30.078871 33.305045 -389.45051 0 1022700 -389.45068 -389.45068 -1.1778589 2.2919811 -9.1385503 3.3129924 -389.45068 0 1022800 -389.45068 -389.45068 0.033698255 0.27449061 -0.080274837 -0.093121012 -389.45068 0 1022900 -389.45068 -389.45068 0.094361711 0.068996288 0.11593793 0.098150912 -389.45068 0 1023000 -389.45068 -389.45068 -0.00030794232 -0.0095856469 0.0078039455 0.00085787434 -389.45068 0 1023018 -389.45068 -389.45068 -0.003186536 -0.0036474466 -0.0031997986 -0.0027123628 -389.45068 0 Loop time of 0.279113 on 1 procs for 421 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 = -389.450489738 -389.45068078 -389.45068078 Force two-norm initial, final = 0.180036 7.32736e-06 Force max component initial, final = 0.165774 4.33016e-06 Final line search alpha, max atom move = 1 4.33016e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23199 | 0.23199 | 0.23199 | 0.0 | 83.12 Neigh | 0.011677 | 0.011677 | 0.011677 | 0.0 | 4.18 Comm | 0.0087395 | 0.0087395 | 0.0087395 | 0.0 | 3.13 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.13 Other | | 0.02627 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1023018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023018 -389.42993 -389.42993 91.542837 152.95359 -28.241424 149.91634 -389.42993 0 1023100 -389.43011 -389.43011 7.5776418 5.2613176 7.5070168 9.964591 -389.43011 0 1023200 -389.43012 -389.43012 -0.050422735 -0.053615477 -0.017386374 -0.080266355 -389.43012 0 1023300 -389.43012 -389.43012 0.018882603 0.037462866 -0.0075023315 0.026687273 -389.43012 0 1023400 -389.43012 -389.43012 -0.00059618519 -0.00057610368 -0.00068785782 -0.00052459407 -389.43012 0 1023500 -389.43012 -389.43012 4.8954672e-09 -3.2402485e-06 4.0013333e-06 -7.4639838e-07 -389.43012 0 1023600 -389.43012 -389.43012 2.2726233e-07 1.6883127e-07 2.3567335e-07 2.7728237e-07 -389.43012 0 1023666 -389.43012 -389.43012 1.0301836e-08 1.0542021e-08 1.423989e-08 6.1235973e-09 -389.43012 0 Loop time of 0.416421 on 1 procs for 648 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 = -389.429925334 -389.430116138 -389.430116138 Force two-norm initial, final = 0.258811 2.66052e-11 Force max component initial, final = 0.181593 1.69112e-11 Final line search alpha, max atom move = 1 1.69112e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35527 | 0.35527 | 0.35527 | 0.0 | 85.31 Neigh | 0.0073302 | 0.0073302 | 0.0073302 | 0.0 | 1.76 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 3.06 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.13 Other | | 0.04045 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1023666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023666 -389.41588 -389.41588 35.715483 21.275806 -27.72517 113.59581 -389.41588 0 1023700 -389.41595 -389.41595 -0.83514495 -0.69872518 -1.3822745 -0.4244352 -389.41595 0 1023800 -389.41596 -389.41596 -2.1883483 -2.8692989 -2.8761 -0.8196461 -389.41596 0 1023900 -389.41596 -389.41596 -1.2462551 -1.9800265 -0.52453507 -1.2342037 -389.41596 0 1024000 -389.41596 -389.41596 -1.1341853 -0.73402219 -1.2732447 -1.3952891 -389.41596 0 1024100 -389.41596 -389.41596 -0.0013441227 0.023002802 -0.0041663259 -0.022868845 -389.41596 0 1024200 -389.41596 -389.41596 -2.3386847e-05 0.0014532784 -0.00086178782 -0.0006616511 -389.41596 0 1024300 -389.41596 -389.41596 -4.2665246e-06 -4.6703835e-06 -3.9885731e-06 -4.1406172e-06 -389.41596 0 1024400 -389.41596 -389.41596 6.1620108e-08 1.6562423e-08 8.8315936e-08 7.9981967e-08 -389.41596 0 1024500 -389.41596 -389.41596 6.2444836e-10 3.2478559e-09 -4.7677445e-09 3.3932337e-09 -389.41596 0 1024502 -389.41596 -389.41596 -6.0445011e-09 -7.469533e-09 -3.9456793e-09 -6.7182911e-09 -389.41596 0 Loop time of 0.550468 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 = -389.415884722 -389.415958832 -389.415958832 Force two-norm initial, final = 0.142101 1.35102e-11 Force max component initial, final = 0.134883 8.86957e-12 Final line search alpha, max atom move = 1 8.86957e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47212 | 0.47212 | 0.47212 | 0.0 | 85.77 Neigh | 0.0055432 | 0.0055432 | 0.0055432 | 0.0 | 1.01 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.12 Other | | 0.05489 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1024502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024502 -389.40256 -389.40256 35.342461 -4.0574159 -3.7133573 113.79816 -389.40256 0 1024600 -389.40263 -389.40263 -1.4234898 -1.4229759 -0.94783681 -1.8996566 -389.40263 0 1024700 -389.40263 -389.40263 0.35546268 0.50636926 0.26157776 0.29844104 -389.40263 0 1024800 -389.40263 -389.40263 0.4817881 0.79891877 0.53643115 0.11001439 -389.40263 0 1024900 -389.40263 -389.40263 -0.085554283 0.012185993 -0.063538806 -0.20531003 -389.40263 0 1024987 -389.40263 -389.40263 -0.034282359 -0.029971522 -0.02399953 -0.048876026 -389.40263 0 Loop time of 0.324051 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402560525 -389.402628405 -389.402628405 Force two-norm initial, final = 0.136066 8.4633e-05 Force max component initial, final = 0.13513 5.80338e-05 Final line search alpha, max atom move = 1 5.80338e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26895 | 0.26895 | 0.26895 | 0.0 | 83.00 Neigh | 0.013043 | 0.013043 | 0.013043 | 0.0 | 4.02 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.19 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.13 Other | | 0.03122 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1024987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024987 -389.39419 -389.39419 -20.008019 -145.32391 5.208178 80.091677 -389.39419 0 1025000 -389.39423 -389.39423 -3.3540388 -1.8098957 -6.5175176 -1.7347032 -389.39423 0 1025100 -389.39425 -389.39425 -0.16230967 -0.33549697 -0.72515462 0.57372257 -389.39425 0 1025200 -389.39425 -389.39425 -0.15024126 -0.041067247 -0.18552418 -0.22413234 -389.39425 0 1025300 -389.39425 -389.39425 -0.11295794 -0.076994748 -0.14654698 -0.11533209 -389.39425 0 1025400 -389.39425 -389.39425 -0.00048190334 -0.0013131608 -0.002667822 0.0025352728 -389.39425 0 1025500 -389.39425 -389.39425 0.00016861105 0.00021650082 0.00011848024 0.00017085208 -389.39425 0 1025600 -389.39425 -389.39425 -1.7983128e-06 -3.0119148e-05 5.9660793e-05 -3.4936582e-05 -389.39425 0 1025619 -389.39425 -389.39425 1.146425e-06 1.0162271e-05 3.7642694e-06 -1.0487266e-05 -389.39425 0 Loop time of 0.390108 on 1 procs for 632 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 = -389.394191753 -389.394245395 -389.394245395 Force two-norm initial, final = 0.197643 2.17627e-08 Force max component initial, final = 0.172574 1.24519e-08 Final line search alpha, max atom move = 1 1.24519e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33687 | 0.33687 | 0.33687 | 0.0 | 86.35 Neigh | 0.0029752 | 0.0029752 | 0.0029752 | 0.0 | 0.76 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 3.01 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.12 Other | | 0.03794 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025619 -389.39598 -389.39598 -12.523889 -115.80833 6.9533295 71.28333 -389.39598 0 1025700 -389.39604 -389.39604 -0.15307131 -0.25049368 -0.2547841 0.046063851 -389.39604 0 1025800 -389.39604 -389.39604 0.20393729 0.19681216 0.25239551 0.16260419 -389.39604 0 1025900 -389.39604 -389.39604 -0.0022385996 -0.0019410138 -0.0038112954 -0.00096348969 -389.39604 0 1025993 -389.39604 -389.39604 1.1784461e-05 1.2651915e-05 1.4734088e-05 7.967379e-06 -389.39604 0 Loop time of 0.243576 on 1 procs for 374 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 = -389.395975136 -389.396035523 -389.396035523 Force two-norm initial, final = 0.163354 9.49429e-08 Force max component initial, final = 0.137522 2.18269e-08 Final line search alpha, max atom move = 1 2.18269e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2072 | 0.2072 | 0.2072 | 0.0 | 85.07 Neigh | 0.0040898 | 0.0040898 | 0.0040898 | 0.0 | 1.68 Comm | 0.0075853 | 0.0075853 | 0.0075853 | 0.0 | 3.11 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.12 Other | | 0.02435 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1025993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025993 -389.40515 -389.40515 83.076856 94.722567 22.388772 132.11923 -389.40515 0 1026000 -389.40519 -389.40519 -8.1154517 -5.5693933 -9.100393 -9.6765689 -389.40519 0 1026100 -389.40524 -389.40524 1.8739802 1.3155109 2.1235759 2.1828539 -389.40524 0 1026200 -389.40525 -389.40525 0.56192268 0.70213648 0.67326635 0.3103652 -389.40525 0 1026300 -389.40525 -389.40525 -0.24122741 -0.036507954 -0.57681488 -0.1103594 -389.40525 0 1026400 -389.40525 -389.40525 -0.00014313326 0.02800309 -0.02697024 -0.0014622499 -389.40525 0 1026436 -389.40525 -389.40525 0.097246109 0.11392536 0.082737812 0.095075159 -389.40525 0 Loop time of 0.280937 on 1 procs for 443 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 = -389.405154503 -389.405247229 -389.405247229 Force two-norm initial, final = 0.195781 0.000220264 Force max component initial, final = 0.15689 0.000135292 Final line search alpha, max atom move = 1 0.000135292 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23691 | 0.23691 | 0.23691 | 0.0 | 84.33 Neigh | 0.0079608 | 0.0079608 | 0.0079608 | 0.0 | 2.83 Comm | 0.0086091 | 0.0086091 | 0.0086091 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.13 Other | | 0.027 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1026436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026436 -389.4179 -389.4179 143.92597 209.90636 24.086162 197.7854 -389.4179 0 1026500 -389.41812 -389.41812 8.7236401 13.486696 4.7377111 7.9465129 -389.41812 0 1026600 -389.41814 -389.41814 0.4055332 0.31344298 0.76124482 0.1419118 -389.41814 0 1026700 -389.41814 -389.41814 0.18213353 -0.020334859 0.17143731 0.39529815 -389.41814 0 1026800 -389.41814 -389.41814 -1.1857718 -0.78337118 -0.9671845 -1.8067597 -389.41814 0 1026900 -389.41814 -389.41814 -0.0042256455 -0.0080054841 0.015588545 -0.020259997 -389.41814 0 1027000 -389.41814 -389.41814 -7.1263197e-05 -0.00068772991 0.00021489425 0.00025904607 -389.41814 0 1027100 -389.41814 -389.41814 -0.00050990923 -0.00045459836 -0.00070173869 -0.00037339064 -389.41814 0 1027200 -389.41814 -389.41814 -3.577113e-07 -4.2869752e-07 -4.1556912e-07 -2.2886727e-07 -389.41814 0 1027214 -389.41814 -389.41814 -2.7055835e-06 -1.9715837e-06 -3.9114295e-06 -2.2337373e-06 -389.41814 0 Loop time of 0.516972 on 1 procs for 778 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 = -389.417899956 -389.41813792 -389.41813792 Force two-norm initial, final = 0.344512 5.9307e-09 Force max component initial, final = 0.249289 4.64688e-09 Final line search alpha, max atom move = 1 4.64688e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43327 | 0.43327 | 0.43327 | 0.0 | 83.81 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 3.10 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.14 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.13 Other | | 0.05063 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1027214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027214 -389.4324 -389.4324 156.71955 187.80833 23.862272 258.48805 -389.4324 0 1027300 -389.43283 -389.43283 2.697105 1.8701739 1.7707335 4.4504075 -389.43283 0 1027400 -389.43285 -389.43285 1.0620186 0.42828424 1.171615 1.5861567 -389.43285 0 1027500 -389.43285 -389.43285 0.85947334 0.097357326 1.5165028 0.96455987 -389.43285 0 1027600 -389.43285 -389.43285 0.27347514 0.26431292 0.37465834 0.18145417 -389.43285 0 1027700 -389.43285 -389.43285 -0.011411975 0.011390492 -0.022122235 -0.023504183 -389.43285 0 1027800 -389.43285 -389.43285 -0.054873488 -0.016781028 -0.08631008 -0.061529356 -389.43285 0 1027900 -389.43285 -389.43285 -0.00076185897 -0.00086409214 -0.00023674074 -0.001184744 -389.43285 0 1028000 -389.43285 -389.43285 1.0349641e-06 -5.2933443e-05 6.4736652e-05 -8.6983172e-06 -389.43285 0 1028100 -389.43285 -389.43285 -3.6376856e-07 -2.8917064e-06 -1.9051063e-06 3.705507e-06 -389.43285 0 1028200 -389.43285 -389.43285 1.2788022e-08 2.9454413e-08 2.4579808e-08 -1.5670157e-08 -389.43285 0 1028263 -389.43285 -389.43285 4.5887924e-09 1.1750478e-08 -2.145571e-09 4.1614705e-09 -389.43285 0 Loop time of 0.706639 on 1 procs for 1049 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43240068 -389.432851119 -389.432851119 Force two-norm initial, final = 0.381821 1.56384e-11 Force max component initial, final = 0.307048 1.39598e-11 Final line search alpha, max atom move = 1 1.39598e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58969 | 0.58969 | 0.58969 | 0.0 | 83.45 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 3.58 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 3.17 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.13 Other | | 0.06825 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1028263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028263 -389.44673 -389.44673 161.74681 122.8085 25.279813 337.15212 -389.44673 0 1028300 -389.44741 -389.44741 -6.5634283 -31.79276 5.695326 6.4071495 -389.44741 0 1028400 -389.44756 -389.44756 2.0329999 -0.26517185 2.7684997 3.5956717 -389.44756 0 1028500 -389.44757 -389.44757 1.6083506 2.1814005 2.8279039 -0.18425254 -389.44757 0 1028600 -389.44757 -389.44757 -5.5152558 -8.5727801 -7.9077243 -0.06526293 -389.44757 0 1028700 -389.44758 -389.44758 0.7049064 0.81560488 0.64701734 0.65209699 -389.44758 0 1028800 -389.44758 -389.44758 -0.031600699 -0.030871188 -0.020278383 -0.043652525 -389.44758 0 1028900 -389.44758 -389.44758 -0.0015080082 0.0092519723 0.0031159008 -0.016891898 -389.44758 0 1029000 -389.44758 -389.44758 0.0017984841 0.00084165541 0.00091654451 0.0036372525 -389.44758 0 1029014 -389.44758 -389.44758 0.00041761515 0.0010520265 -0.00025778991 0.00045860881 -389.44758 0 Loop time of 0.511609 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446728352 -389.447584793 -389.447584793 Force two-norm initial, final = 0.429188 1.59739e-06 Force max component initial, final = 0.400593 1.25038e-06 Final line search alpha, max atom move = 1 1.25038e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 82.50 Neigh | 0.022247 | 0.022247 | 0.022247 | 0.0 | 4.35 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 3.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.05001 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029014 -389.45896 -389.45896 48.712168 16.475824 14.986035 114.67465 -389.45896 0 1029100 -389.45905 -389.45905 0.78079345 0.24133858 0.87503661 1.2260051 -389.45905 0 1029200 -389.45906 -389.45906 0.036733585 0.60472762 -1.2208963 0.72636946 -389.45906 0 1029300 -389.45906 -389.45906 -0.056815119 -0.049835716 -0.094999779 -0.025609862 -389.45906 0 1029400 -389.45906 -389.45906 0.34959421 0.33832927 0.37048434 0.339969 -389.45906 0 1029500 -389.45906 -389.45906 0.0023796507 -0.011494104 0.0024731568 0.016159899 -389.45906 0 1029600 -389.45906 -389.45906 -0.00095856304 -0.0010666059 -0.0010276369 -0.00078144638 -389.45906 0 1029700 -389.45906 -389.45906 3.039039e-05 5.7689908e-05 4.6824298e-05 -1.3343035e-05 -389.45906 0 1029800 -389.45906 -389.45906 4.6120498e-08 2.6036458e-08 4.1224391e-08 7.1100645e-08 -389.45906 0 1029887 -389.45906 -389.45906 -1.1651917e-08 -7.120031e-08 5.3600589e-08 -1.7356029e-08 -389.45906 0 Loop time of 0.558719 on 1 procs for 873 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 = -389.458956526 -389.459056154 -389.459056154 Force two-norm initial, final = 0.139712 1.12216e-10 Force max component initial, final = 0.136297 8.46379e-11 Final line search alpha, max atom move = 1 8.46379e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47256 | 0.47256 | 0.47256 | 0.0 | 84.58 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 2.47 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 3.08 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05433 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1029887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029887 -389.46182 -389.46182 1.5756838 -12.372808 17.542274 -0.44241443 -389.46182 0 1029900 -389.46182 -389.46182 0.57774786 0.89492196 0.29844587 0.53987575 -389.46182 0 1030000 -389.46182 -389.46182 0.016935919 0.0093563984 0.05397407 -0.012522712 -389.46182 0 1030100 -389.46182 -389.46182 0.018940937 0.020727254 0.024560167 0.011535389 -389.46182 0 1030121 -389.46182 -389.46182 -0.0011582908 -0.00080322722 0.00066764839 -0.0033392937 -389.46182 0 Loop time of 0.139895 on 1 procs for 234 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 = -389.46182329 -389.461824428 -389.461824428 Force two-norm initial, final = 0.025717 8.6431e-06 Force max component initial, final = 0.0208523 3.9694e-06 Final line search alpha, max atom move = 1 3.9694e-06 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12155 | 0.12155 | 0.12155 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041945 | 0.0041945 | 0.0041945 | 0.0 | 3.00 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.13 Other | | 0.01392 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030121 -389.44957 -389.44957 -161.54885 -122.63891 -10.559147 -351.4485 -389.44957 0 1030200 -389.45046 -389.45046 -16.068607 -33.234278 -0.21442492 -14.757117 -389.45046 0 1030300 -389.45053 -389.45053 -2.6787845 -3.1112275 -2.5940937 -2.3310322 -389.45053 0 1030400 -389.45053 -389.45053 0.28059455 0.21372004 0.21054232 0.41752129 -389.45053 0 1030500 -389.45053 -389.45053 0.1174956 0.11055077 0.12247041 0.11946562 -389.45053 0 1030600 -389.45053 -389.45053 -0.39301031 -0.39611518 -0.42004514 -0.36287061 -389.45053 0 1030700 -389.45053 -389.45053 -0.14454993 -0.20481258 -0.14634348 -0.082493721 -389.45053 0 1030800 -389.45053 -389.45053 -0.11725401 -0.1199608 -0.14730232 -0.084498913 -389.45053 0 1030900 -389.45053 -389.45053 -0.0042819399 0.0035302891 0.004954792 -0.021330901 -389.45053 0 1031000 -389.45053 -389.45053 -0.00081541398 -0.0010620898 -0.00093309608 -0.00045105603 -389.45053 0 1031100 -389.45053 -389.45053 -6.0821479e-05 -6.1241102e-05 -4.8044557e-05 -7.3178777e-05 -389.45053 0 1031124 -389.45053 -389.45053 -0.00041890952 -0.00041910992 -0.00062324691 -0.00021437172 -389.45053 0 Loop time of 0.643454 on 1 procs for 1003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449572452 -389.450528799 -389.450528799 Force two-norm initial, final = 0.444483 9.30216e-07 Force max component initial, final = 0.417763 7.40494e-07 Final line search alpha, max atom move = 1 7.40494e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53585 | 0.53585 | 0.53585 | 0.0 | 83.28 Neigh | 0.023635 | 0.023635 | 0.023635 | 0.0 | 3.67 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 3.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.06245 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1031124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031124 -389.41944 -389.41944 -131.28102 -135.58098 -14.268639 -243.99343 -389.41944 0 1031200 -389.41978 -389.41978 -1.3376437 -1.1837647 1.7742497 -4.603416 -389.41978 0 1031300 -389.4198 -389.4198 -0.1337483 -0.075660999 -0.12755957 -0.19802434 -389.4198 0 1031400 -389.4198 -389.4198 0.021609415 0.084967252 0.0092391579 -0.029378165 -389.4198 0 1031500 -389.4198 -389.4198 -0.010911941 -0.0048026196 -0.009793127 -0.018140078 -389.4198 0 1031600 -389.4198 -389.4198 0.00068352682 0.00068037168 0.00068542346 0.00068478533 -389.4198 0 1031700 -389.4198 -389.4198 0.00017294411 0.00019457803 0.00014333509 0.00018091922 -389.4198 0 1031800 -389.4198 -389.4198 8.3104748e-08 -3.3353159e-07 1.041917e-06 -4.5907115e-07 -389.4198 0 1031900 -389.4198 -389.4198 -2.3030322e-08 3.6243592e-07 -4.9275182e-07 6.1224935e-08 -389.4198 0 1032000 -389.4198 -389.4198 1.1446091e-07 1.4390071e-07 1.6388862e-07 3.5593413e-08 -389.4198 0 1032012 -389.4198 -389.4198 4.9463564e-08 3.4784532e-08 7.4968616e-08 3.8637543e-08 -389.4198 0 Loop time of 0.560648 on 1 procs for 888 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 = -389.419441607 -389.419797676 -389.419797676 Force two-norm initial, final = 0.333852 1.12605e-10 Force max component initial, final = 0.289936 8.90574e-11 Final line search alpha, max atom move = 1 8.90574e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47412 | 0.47412 | 0.47412 | 0.0 | 84.57 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 2.37 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 3.22 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.13 Other | | 0.05428 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1032012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032012 -389.3614 -389.3614 -2.9546711 -85.198583 -18.336023 94.670593 -389.3614 0 1032100 -389.36219 -389.36219 4.3591953 2.5571306 5.0054007 5.5150546 -389.36219 0 1032200 -389.36219 -389.36219 -0.57236256 -0.38998805 -0.78204854 -0.5450511 -389.36219 0 1032300 -389.36219 -389.36219 -0.1257685 -0.2040741 -0.12744836 -0.045783044 -389.36219 0 1032400 -389.36219 -389.36219 0.075535297 0.06619425 0.093073892 0.067337749 -389.36219 0 1032500 -389.36219 -389.36219 0.00043048667 0.0013007011 0.00015423187 -0.00016347298 -389.36219 0 1032600 -389.36219 -389.36219 -3.7221709e-05 -3.3839573e-05 -5.0569013e-05 -2.7256543e-05 -389.36219 0 1032700 -389.36219 -389.36219 6.5597034e-06 2.5004138e-06 5.1658276e-06 1.2012869e-05 -389.36219 0 1032800 -389.36219 -389.36219 4.6732008e-09 7.7254893e-08 1.0271188e-07 -1.6594718e-07 -389.36219 0 1032806 -389.36219 -389.36219 1.6464958e-09 -3.0721653e-08 -1.1064661e-09 3.6767606e-08 -389.36219 0 Loop time of 0.483726 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361402056 -389.362187943 -389.362187943 Force two-norm initial, final = 0.188018 6.23389e-11 Force max component initial, final = 0.112473 4.36767e-11 Final line search alpha, max atom move = 1 4.36767e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4159 | 0.4159 | 0.4159 | 0.0 | 85.98 Neigh | 0.0052969 | 0.0052969 | 0.0052969 | 0.0 | 1.10 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 3.02 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.14 Other | | 0.04712 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1032806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032806 -389.27484 -389.27484 138.50237 4.3651696 -1.6995949 412.84154 -389.27484 0 1032900 -389.27805 -389.27805 -14.621769 -41.263501 -16.465255 13.863449 -389.27805 0 1033000 -389.27808 -389.27808 0.37400518 -0.095885023 0.53133194 0.68656863 -389.27808 0 1033100 -389.27808 -389.27808 0.99215569 0.69736404 2.3341195 -0.05501652 -389.27808 0 1033200 -389.27808 -389.27808 0.0047895699 0.021634684 -0.0059126386 -0.0013533357 -389.27808 0 1033300 -389.27808 -389.27808 -0.0014395509 -0.0011902424 -0.0012143471 -0.0019140633 -389.27808 0 1033397 -389.27808 -389.27808 -4.2088037e-06 -0.0002766105 0.00044518432 -0.00018120023 -389.27808 0 Loop time of 0.374027 on 1 procs for 591 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 = -389.274838183 -389.278080445 -389.278080445 Force two-norm initial, final = 0.531633 6.94458e-07 Force max component initial, final = 0.490485 5.29005e-07 Final line search alpha, max atom move = 1 5.29005e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30193 | 0.30193 | 0.30193 | 0.0 | 80.73 Neigh | 0.025384 | 0.025384 | 0.025384 | 0.0 | 6.79 Comm | 0.012311 | 0.012311 | 0.012311 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03386 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033397 -389.16996 -389.16996 274.55192 120.95607 45.215909 657.48377 -389.16996 0 1033400 -389.17057 -389.17057 401.83292 393.94709 361.68339 449.86829 -389.17057 0 1033500 -389.17627 -389.17627 1.5817799 -0.30724107 2.9956923 2.0568885 -389.17627 0 1033600 -389.17634 -389.17634 2.3554785 2.9307377 0.65194865 3.4837492 -389.17634 0 1033700 -389.17634 -389.17634 -0.18638054 0.42975423 -0.48320694 -0.50568889 -389.17634 0 1033800 -389.17634 -389.17634 0.0029709998 0.0067008467 0.001934202 0.00027795074 -389.17634 0 1033814 -389.17634 -389.17634 -0.046270488 -0.069413356 -0.051179113 -0.018218994 -389.17634 0 Loop time of 0.295259 on 1 procs for 417 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 = -389.169964984 -389.176341962 -389.176341962 Force two-norm initial, final = 0.843354 0.000111033 Force max component initial, final = 0.78132 8.25445e-05 Final line search alpha, max atom move = 1 8.25445e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23259 | 0.23259 | 0.23259 | 0.0 | 78.78 Neigh | 0.024529 | 0.024529 | 0.024529 | 0.0 | 8.31 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 3.40 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.13 Other | | 0.02761 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1033814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033814 -389.05927 -389.05927 389.28059 254.03846 113.7893 800.01401 -389.05927 0 1033900 -389.0672 -389.0672 7.0410251 6.3688129 8.0175593 6.736703 -389.0672 0 1034000 -389.06725 -389.06725 -0.31419294 -0.69157905 0.47556186 -0.72656162 -389.06725 0 1034100 -389.06726 -389.06726 0.072522776 -0.053971977 0.13434431 0.13719599 -389.06726 0 1034200 -389.06726 -389.06726 0.25162979 0.28419885 0.26973496 0.20095556 -389.06726 0 1034300 -389.06726 -389.06726 3.1887787e-05 0.000773059 -0.0012505544 0.00057315876 -389.06726 0 1034400 -389.06726 -389.06726 -0.0062626687 -0.0073782975 -0.0044517899 -0.0069579187 -389.06726 0 1034500 -389.06726 -389.06726 7.9749003e-06 2.6504563e-05 2.7458657e-07 -2.8544482e-06 -389.06726 0 1034600 -389.06726 -389.06726 1.3810091e-08 -1.1612236e-08 -5.335003e-08 1.0639254e-07 -389.06726 0 1034649 -389.06726 -389.06726 3.8668087e-08 -1.0829432e-07 -1.5860708e-07 3.8290567e-07 -389.06726 0 Loop time of 0.535252 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 = -389.059265097 -389.06725593 -389.06725593 Force two-norm initial, final = 1.05722 5.11764e-10 Force max component initial, final = 0.951138 4.55252e-10 Final line search alpha, max atom move = 1 4.55252e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44513 | 0.44513 | 0.44513 | 0.0 | 83.16 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 3.75 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.23 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.14 Other | | 0.05188 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 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 : 1034649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034649 -388.94725 -388.94725 378.26076 235.90605 81.822647 817.0536 -388.94725 0 1034700 -388.95549 -388.95549 -14.155328 -20.364276 -8.5955 -13.506208 -388.95549 0 1034800 -388.95578 -388.95578 -0.83933533 -1.0712602 -0.64600153 -0.80074431 -388.95578 0 1034900 -388.95578 -388.95578 1.3756993 1.4599742 0.88847271 1.7786511 -388.95578 0 1035000 -388.95579 -388.95579 0.052868204 0.039069781 0.022960751 0.096574081 -388.95579 0 1035100 -388.95579 -388.95579 0.0003412517 0.00036651116 0.0003109219 0.00034632205 -388.95579 0 1035200 -388.95579 -388.95579 7.5476643e-06 1.0473984e-05 4.7656184e-06 7.403391e-06 -388.95579 0 1035300 -388.95579 -388.95579 3.8325616e-07 2.5878206e-07 4.8312434e-07 4.0786208e-07 -388.95579 0 1035400 -388.95579 -388.95579 3.1793514e-10 -7.2973866e-10 3.0005077e-09 -1.3169636e-09 -388.95579 0 1035500 -388.95579 -388.95579 1.0727525e-09 4.3793794e-09 -1.7981311e-09 6.3700912e-10 -388.95579 0 1035506 -388.95579 -388.95579 8.6522019e-10 4.6163921e-10 1.3683744e-09 7.6564695e-10 -388.95579 0 Loop time of 0.556089 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947248197 -388.955785176 -388.955785176 Force two-norm initial, final = 1.06827 2.517e-12 Force max component initial, final = 0.971904 1.6285e-12 Final line search alpha, max atom move = 1 1.6285e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45866 | 0.45866 | 0.45866 | 0.0 | 82.48 Neigh | 0.024783 | 0.024783 | 0.024783 | 0.0 | 4.46 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 3.27 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.13 Other | | 0.05359 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 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 : 1035506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035506 -388.83853 -388.83853 457.24514 335.84178 136.93033 898.96331 -388.83853 0 1035600 -388.84873 -388.84873 -45.605203 -10.943295 -34.435976 -91.436337 -388.84873 0 1035700 -388.84881 -388.84881 -3.2306155 -3.608771 -1.1260043 -4.9570713 -388.84881 0 1035800 -388.84881 -388.84881 -1.6895355 -0.79934894 -2.4351287 -1.8341289 -388.84881 0 1035900 -388.84882 -388.84882 -0.42569307 0.85822671 -1.1428264 -0.99247951 -388.84882 0 1036000 -388.84882 -388.84882 0.027637282 0.030151256 0.029222379 0.023538212 -388.84882 0 1036100 -388.84882 -388.84882 0.011065577 0.015963336 0.0095896398 0.0076437541 -388.84882 0 1036200 -388.84882 -388.84882 -5.6165751e-07 -1.560856e-05 4.0173872e-05 -2.6250284e-05 -388.84882 0 1036300 -388.84882 -388.84882 -8.3860412e-08 -9.8451843e-08 -1.0873041e-07 -4.4398978e-08 -388.84882 0 1036319 -388.84882 -388.84882 6.2898864e-08 -1.8206935e-09 -5.582367e-07 7.4875399e-07 -388.84882 0 Loop time of 0.557486 on 1 procs for 813 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 = -388.838526431 -388.848816178 -388.848816178 Force two-norm initial, final = 1.20416 1.13591e-09 Force max component initial, final = 1.06991 8.91162e-10 Final line search alpha, max atom move = 1 8.91162e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45569 | 0.45569 | 0.45569 | 0.0 | 81.74 Neigh | 0.027936 | 0.027936 | 0.027936 | 0.0 | 5.01 Comm | 0.018295 | 0.018295 | 0.018295 | 0.0 | 3.28 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.12 Other | | 0.05473 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 82 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036319 -388.73988 -388.73988 447.5603 314.84528 139.9234 887.91221 -388.73988 0 1036400 -388.75102 -388.75102 -43.132577 -63.897402 -23.374288 -42.126042 -388.75102 0 1036500 -388.75146 -388.75146 -0.43416976 -0.55215339 -0.40355232 -0.34680359 -388.75146 0 1036600 -388.75147 -388.75147 0.6622983 1.0820371 0.27213316 0.63272466 -388.75147 0 1036700 -388.75147 -388.75147 0.0078779173 0.017917601 0.04395555 -0.038239399 -388.75147 0 1036800 -388.75147 -388.75147 -0.0087171482 -0.037450747 -0.032327041 0.043626344 -388.75147 0 1036900 -388.75147 -388.75147 -0.003823826 0.022989606 -0.016807484 -0.0176536 -388.75147 0 1036938 -388.75147 -388.75147 -0.013414036 -0.065845125 0.0058945524 0.019708464 -388.75147 0 Loop time of 0.431888 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739878955 -388.751466602 -388.751466602 Force two-norm initial, final = 1.18143 9.24644e-05 Force max component initial, final = 1.05748 7.84898e-05 Final line search alpha, max atom move = 1 7.84898e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34588 | 0.34588 | 0.34588 | 0.0 | 80.08 Neigh | 0.030301 | 0.030301 | 0.030301 | 0.0 | 7.02 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 3.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.13 Other | | 0.04072 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1036938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036938 -388.76518 -388.76518 6.5250886 34.397031 28.394331 -43.216096 -388.76518 0 1037000 -388.76528 -388.76528 -1.3526707 -4.3532988 -0.40832739 0.70361415 -388.76528 0 1037100 -388.76528 -388.76528 -0.54900563 -1.1070789 -0.31980402 -0.22013394 -388.76528 0 1037200 -388.76528 -388.76528 -0.64865802 -1.5510258 -0.38805924 -0.0068890366 -388.76528 0 1037300 -388.76528 -388.76528 -0.22106307 -0.31422118 -0.077489652 -0.27147836 -388.76528 0 1037400 -388.76528 -388.76528 0.39123515 0.42886846 0.5814832 0.1633538 -388.76528 0 1037500 -388.76528 -388.76528 -0.14206715 -0.07232905 -0.15279538 -0.20107702 -388.76528 0 1037600 -388.76528 -388.76528 0.0077661843 -0.031394106 -0.035812739 0.090505398 -388.76528 0 1037700 -388.76528 -388.76528 -0.0059097863 -0.0074066608 -0.0053931539 -0.004929544 -388.76528 0 1037800 -388.76528 -388.76528 8.4602546e-07 -7.6170961e-05 4.6892603e-05 3.1816434e-05 -388.76528 0 1037900 -388.76528 -388.76528 -1.7350618e-07 -8.7753099e-07 4.6924154e-07 -1.1222909e-07 -388.76528 0 1037948 -388.76528 -388.76528 -9.0874924e-10 2.3044601e-09 -1.0443879e-08 5.413171e-09 -388.76528 0 Loop time of 0.63573 on 1 procs for 1010 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 = -388.765184393 -388.765278788 -388.765278788 Force two-norm initial, final = 0.0794812 4.62499e-11 Force max component initial, final = 0.0515126 1.24483e-11 Final line search alpha, max atom move = 1 1.24483e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54542 | 0.54542 | 0.54542 | 0.0 | 85.79 Neigh | 0.0070441 | 0.0070441 | 0.0070441 | 0.0 | 1.11 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 3.05 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.06295 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1037948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037948 -388.67596 -388.67596 460.39016 373.56069 201.87223 805.73756 -388.67596 0 1038000 -388.68796 -388.68796 -55.396665 -32.395816 -49.215923 -84.578255 -388.68796 0 1038100 -388.68911 -388.68911 61.40938 103.39868 -0.34303666 81.172495 -388.68911 0 1038200 -388.68915 -388.68915 -2.5771025 -13.259621 6.1171448 -0.58883161 -388.68915 0 1038300 -388.68916 -388.68916 -0.20223079 0.63240681 -0.76473509 -0.4743641 -388.68916 0 1038400 -388.68916 -388.68916 0.19550608 0.21320296 0.069146766 0.30416851 -388.68916 0 1038500 -388.68916 -388.68916 0.0025179958 -0.022346222 -0.019384061 0.049284271 -388.68916 0 1038576 -388.68916 -388.68916 -0.0081828038 -0.0046447235 -0.0084371919 -0.011466496 -388.68916 0 Loop time of 0.462381 on 1 procs for 628 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 = -388.675960179 -388.68915575 -388.68915575 Force two-norm initial, final = 1.12575 2.36868e-05 Force max component initial, final = 0.960387 1.36665e-05 Final line search alpha, max atom move = 1 1.36665e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35066 | 0.35066 | 0.35066 | 0.0 | 75.84 Neigh | 0.051994 | 0.051994 | 0.051994 | 0.0 | 11.24 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 3.55 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.11 Other | | 0.04269 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 Neighbor list builds = 155 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038576 -388.62691 -388.62691 336.79264 355.13605 102.16014 553.08173 -388.62691 0 1038600 -388.63507 -388.63507 -21.753933 103.39224 110.34073 -278.99477 -388.63507 0 1038700 -388.63972 -388.63972 8.0610665 8.1004421 8.5342835 7.5484741 -388.63972 0 1038800 -388.64007 -388.64007 7.1551221 9.0514144 7.1073944 5.3065574 -388.64007 0 1038900 -388.64008 -388.64008 -0.078685849 -0.060141712 0.067917467 -0.2438333 -388.64008 0 1039000 -388.64008 -388.64008 -0.59649783 -0.42584675 -0.70161177 -0.66203496 -388.64008 0 1039100 -388.64008 -388.64008 -0.022778635 -0.12358916 -0.034393832 0.089647091 -388.64008 0 1039200 -388.64008 -388.64008 -0.0051123133 0.0075840787 -0.0010001265 -0.021920892 -388.64008 0 1039300 -388.64008 -388.64008 -0.002388992 -0.0021293662 -0.0020263463 -0.0030112636 -388.64008 0 1039400 -388.64008 -388.64008 -1.4733837e-06 2.3181158e-05 -1.1279327e-05 -1.6321982e-05 -388.64008 0 1039500 -388.64008 -388.64008 -1.7758523e-06 -1.3415e-06 -1.8425899e-06 -2.143467e-06 -388.64008 0 1039600 -388.64008 -388.64008 -1.0503739e-07 -1.065481e-07 -2.9991233e-07 9.1348266e-08 -388.64008 0 1039700 -388.64008 -388.64008 -2.594632e-09 -1.5037838e-09 1.982551e-10 -6.4783674e-09 -388.64008 0 1039704 -388.64008 -388.64008 -3.3601881e-08 -3.6245789e-08 -2.7287668e-08 -3.7272185e-08 -388.64008 0 Loop time of 0.730035 on 1 procs for 1128 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 = -388.626908586 -388.640076319 -388.640076319 Force two-norm initial, final = 0.824999 7.56545e-11 Force max component initial, final = 0.660033 4.4463e-11 Final line search alpha, max atom move = 1 4.4463e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5968 | 0.5968 | 0.5968 | 0.0 | 81.75 Neigh | 0.038265 | 0.038265 | 0.038265 | 0.0 | 5.24 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 3.29 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.12 Other | | 0.06986 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039704 -388.60308 -388.60308 294.76184 328.52431 92.020305 463.74089 -388.60308 0 1039800 -388.61242 -388.61242 48.0913 21.191402 7.2116965 115.8708 -388.61242 0 1039900 -388.61406 -388.61406 2.7965429 8.2213287 0.38738907 -0.21908908 -388.61406 0 1040000 -388.6141 -388.6141 -0.18262086 2.0356206 -1.6388419 -0.94464135 -388.6141 0 1040100 -388.6141 -388.6141 -1.2386034 -2.3675785 1.17192 -2.5201517 -388.6141 0 1040200 -388.6141 -388.6141 -0.14218387 0.079000081 -0.16035849 -0.34519321 -388.6141 0 1040300 -388.6141 -388.6141 -0.11680955 -0.069104959 -0.21653705 -0.064786636 -388.6141 0 1040400 -388.6141 -388.6141 -0.031213312 -0.019644025 0.0023294932 -0.076325406 -388.6141 0 1040500 -388.6141 -388.6141 -0.0022592596 0.0055670469 -0.0069189864 -0.0054258394 -388.6141 0 1040600 -388.6141 -388.6141 0.0010484426 0.0010470174 0.0011460338 0.00095227664 -388.6141 0 1040700 -388.6141 -388.6141 -2.5169233e-07 1.1300431e-06 -9.4259816e-06 7.5408615e-06 -388.6141 0 1040800 -388.6141 -388.6141 -8.1884082e-07 -4.7437519e-07 -1.5354315e-06 -4.4671578e-07 -388.6141 0 1040900 -388.6141 -388.6141 2.5129402e-08 1.9102127e-08 3.1805986e-08 2.4480092e-08 -388.6141 0 1040994 -388.6141 -388.6141 -2.8098548e-10 -1.2760597e-09 -2.7480146e-09 3.1811179e-09 -388.6141 0 Loop time of 0.848233 on 1 procs for 1290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603079113 -388.614103974 -388.614103974 Force two-norm initial, final = 0.71176 1.15498e-11 Force max component initial, final = 0.554186 3.80035e-12 Final line search alpha, max atom move = 1 3.80035e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68694 | 0.68694 | 0.68694 | 0.0 | 80.98 Neigh | 0.052188 | 0.052188 | 0.052188 | 0.0 | 6.15 Comm | 0.027868 | 0.027868 | 0.027868 | 0.0 | 3.29 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.12 Other | | 0.08 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040994 -388.60726 -388.60726 407.06854 495.26388 134.23048 591.71125 -388.60726 0 1041000 -388.61184 -388.61184 -363.95391 -281.48804 -659.79398 -150.57971 -388.61184 0 1041100 -388.62397 -388.62397 24.56284 26.537544 1.2262214 45.924754 -388.62397 0 1041200 -388.62498 -388.62498 -3.1829173 5.3439434 -5.9017314 -8.9909639 -388.62498 0 1041300 -388.62501 -388.62501 1.2950195 1.6840421 1.2687752 0.93224116 -388.62501 0 1041400 -388.62501 -388.62501 0.067336058 0.06508605 0.065793045 0.071129079 -388.62501 0 1041500 -388.62501 -388.62501 0.0028437793 0.0020443317 0.0037357509 0.0027512552 -388.62501 0 1041600 -388.62501 -388.62501 0.00019930703 0.00020988266 0.00028697703 0.00010106139 -388.62501 0 1041700 -388.62501 -388.62501 -2.304057e-05 -2.3728464e-05 -2.3526118e-05 -2.1867129e-05 -388.62501 0 1041723 -388.62501 -388.62501 1.7034177e-05 2.0566764e-05 1.5058315e-05 1.5477451e-05 -388.62501 0 Loop time of 0.485783 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607259085 -388.625013461 -388.625013461 Force two-norm initial, final = 0.952628 3.72995e-08 Force max component initial, final = 0.708403 2.46631e-08 Final line search alpha, max atom move = 1 2.46631e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38256 | 0.38256 | 0.38256 | 0.0 | 78.75 Neigh | 0.041567 | 0.041567 | 0.041567 | 0.0 | 8.56 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 3.41 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.04434 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041723 -388.64287 -388.64287 200.31321 212.18264 102.65535 286.10164 -388.64287 0 1041800 -388.64451 -388.64451 22.882526 0.98609587 40.350968 27.310513 -388.64451 0 1041900 -388.64456 -388.64456 -4.0216944 -3.094891 -5.1518331 -3.8183592 -388.64456 0 1042000 -388.64456 -388.64456 0.031211952 0.04414105 -0.049953717 0.099448522 -388.64456 0 1042100 -388.64456 -388.64456 0.40618987 0.45200326 0.26557299 0.50099338 -388.64456 0 1042200 -388.64456 -388.64456 0.0010843726 -0.005921409 0.0012842632 0.0078902636 -388.64456 0 1042300 -388.64456 -388.64456 0.00035125068 -0.0026040361 0.0061418829 -0.0024840948 -388.64456 0 1042335 -388.64456 -388.64456 -0.0033925908 -0.0053584785 -0.00033702099 -0.0044822731 -388.64456 0 Loop time of 0.401548 on 1 procs for 612 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 = -388.642869517 -388.64456173 -388.64456173 Force two-norm initial, final = 0.451725 9.01515e-06 Force max component initial, final = 0.34323 6.43082e-06 Final line search alpha, max atom move = 1 6.43082e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32223 | 0.32223 | 0.32223 | 0.0 | 80.25 Neigh | 0.027183 | 0.027183 | 0.027183 | 0.0 | 6.77 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.35 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.13 Other | | 0.03805 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1042335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042335 -388.65582 -388.65582 96.503754 115.02959 31.183542 143.29813 -388.65582 0 1042400 -388.65619 -388.65619 0.26926263 0.51752 -0.50464894 0.79491684 -388.65619 0 1042500 -388.65621 -388.65621 0.049725061 1.8862799 0.75336495 -2.4904696 -388.65621 0 1042600 -388.65621 -388.65621 0.026555767 0.03369265 -0.023707749 0.069682399 -388.65621 0 1042700 -388.65621 -388.65621 -0.013128675 -0.020439213 -0.01406484 -0.0048819714 -388.65621 0 1042800 -388.65621 -388.65621 6.3459756e-07 2.3082494e-06 1.4932631e-06 -1.8977198e-06 -388.65621 0 1042812 -388.65621 -388.65621 0.00015034888 0.00017092868 0.00019082911 8.9288864e-05 -388.65621 0 Loop time of 0.333235 on 1 procs for 477 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 = -388.655822638 -388.656206407 -388.656206407 Force two-norm initial, final = 0.227052 3.26021e-07 Force max component initial, final = 0.172001 2.29113e-07 Final line search alpha, max atom move = 1 2.29113e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26337 | 0.26337 | 0.26337 | 0.0 | 79.03 Neigh | 0.026014 | 0.026014 | 0.026014 | 0.0 | 7.81 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 3.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.03178 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1042812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042812 -388.65693 -388.65693 6.0290091 7.261695 1.9817903 8.843542 -388.65693 0 1042900 -388.65693 -388.65693 -0.078538638 -0.11267718 -0.079620351 -0.043318381 -388.65693 0 1043000 -388.65693 -388.65693 0.0044888297 0.00032343858 0.0071931678 0.0059498827 -388.65693 0 1043026 -388.65693 -388.65693 0.00013543776 0.0018842607 -0.0011132295 -0.00036471795 -388.65693 0 Loop time of 0.124779 on 1 procs for 214 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656926221 -388.656927652 -388.656927652 Force two-norm initial, final = 0.0141435 4.12599e-06 Force max component initial, final = 0.0106174 2.26223e-06 Final line search alpha, max atom move = 1 2.26223e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10806 | 0.10806 | 0.10806 | 0.0 | 86.60 Neigh | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.46 Comm | 0.0038247 | 0.0038247 | 0.0038247 | 0.0 | 3.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.12 Other | | 0.01215 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1043026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043026 -388.64622 -388.64622 -81.602835 -99.329743 -25.959571 -119.51919 -388.64622 0 1043100 -388.64649 -388.64649 -0.15543317 -2.0168754 1.4901891 0.060386755 -388.64649 0 1043200 -388.6465 -388.6465 -0.71425777 -0.63384882 -0.89965634 -0.60926816 -388.6465 0 1043300 -388.6465 -388.6465 -0.0067204991 -0.018505742 0.0072844945 -0.0089402504 -388.6465 0 1043338 -388.6465 -388.6465 -0.034075944 -0.03345307 -0.036055675 -0.032719085 -388.6465 0 Loop time of 0.199152 on 1 procs for 312 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 = -388.646220208 -388.646501609 -388.646501609 Force two-norm initial, final = 0.191858 8.64674e-05 Force max component initial, final = 0.143495 4.32782e-05 Final line search alpha, max atom move = 1 4.32782e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16431 | 0.16431 | 0.16431 | 0.0 | 82.50 Neigh | 0.0093365 | 0.0093365 | 0.0093365 | 0.0 | 4.69 Comm | 0.0064108 | 0.0064108 | 0.0064108 | 0.0 | 3.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.12 Other | | 0.01881 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1043338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043338 -388.62648 -388.62648 -155.18676 -186.3597 -48.650141 -230.55043 -388.62648 0 1043400 -388.62755 -388.62755 -3.0140033 -6.3868162 -3.8941802 1.2389864 -388.62755 0 1043500 -388.62765 -388.62765 -0.96231374 -1.576098 -0.28878528 -1.022058 -388.62765 0 1043600 -388.62765 -388.62765 -0.29949163 -0.34389972 -0.48311767 -0.07145751 -388.62765 0 1043700 -388.62765 -388.62765 -0.29111839 -0.28130934 -0.80219044 0.21014463 -388.62765 0 1043800 -388.62765 -388.62765 -0.28831225 -0.42657864 -0.18618615 -0.25217196 -388.62765 0 1043900 -388.62765 -388.62765 -0.078279721 -0.073703557 -0.085662693 -0.075472912 -388.62765 0 1044000 -388.62765 -388.62765 -0.01763171 -0.01170993 -0.023009306 -0.018175894 -388.62765 0 1044100 -388.62765 -388.62765 -7.5005398e-06 0.00044817547 -9.6981877e-06 -0.0004609789 -388.62765 0 1044200 -388.62765 -388.62765 -7.5672804e-07 -5.6627195e-05 4.2159213e-05 1.2197798e-05 -388.62765 0 1044300 -388.62765 -388.62765 -2.1975111e-08 1.01741e-06 8.4075504e-07 -1.9240904e-06 -388.62765 0 1044399 -388.62765 -388.62765 -2.9586264e-09 -9.0210103e-10 -4.9764175e-09 -2.9973606e-09 -388.62765 0 Loop time of 0.702263 on 1 procs for 1061 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 = -388.626480414 -388.627653379 -388.627653379 Force two-norm initial, final = 0.36596 9.6655e-12 Force max component initial, final = 0.276741 5.97052e-12 Final line search alpha, max atom move = 1 5.97052e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58942 | 0.58942 | 0.58942 | 0.0 | 83.93 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 2.80 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 3.29 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.069 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1044399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044399 -388.60416 -388.60416 -357.8668 -439.54651 -175.89761 -458.15626 -388.60416 0 1044400 -388.60429 -388.60429 19.834172 -30.602798 152.23493 -62.129613 -388.60429 0 1044500 -388.61313 -388.61313 -71.684887 -81.323649 -88.127715 -45.603296 -388.61313 0 1044600 -388.61345 -388.61345 -2.9494722 -4.3462914 -0.0049207948 -4.4972044 -388.61345 0 1044700 -388.61346 -388.61346 -0.72098107 -2.8824854 -0.3293253 1.0488675 -388.61346 0 1044800 -388.61346 -388.61346 -0.40560342 -0.47392471 -0.33824719 -0.40463834 -388.61346 0 1044900 -388.61346 -388.61346 0.010259618 -0.064201684 0.11014065 -0.015160114 -388.61346 0 1045000 -388.61346 -388.61346 0.0050693093 -0.0029057776 0.024259568 -0.0061458621 -388.61346 0 1045100 -388.61346 -388.61346 0.014597468 -0.0068017488 -0.014505276 0.06509943 -388.61346 0 1045200 -388.61346 -388.61346 -8.6539941e-05 0.00039653528 0.00015725424 -0.00081340934 -388.61346 0 1045207 -388.61346 -388.61346 0.0034822273 0.0030524071 -0.0094943884 0.016888663 -388.61346 0 Loop time of 0.54393 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 = -388.604158642 -388.613456454 -388.613456454 Force two-norm initial, final = 0.800609 2.41366e-05 Force max component initial, final = 0.549695 2.02586e-05 Final line search alpha, max atom move = 1 2.02586e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43017 | 0.43017 | 0.43017 | 0.0 | 79.09 Neigh | 0.045435 | 0.045435 | 0.045435 | 0.0 | 8.35 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 3.38 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.12 Other | | 0.04916 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 149 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 : 1045207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045207 -388.61576 -388.61576 -403.03372 -450.59159 -140.73794 -617.77163 -388.61576 0 1045300 -388.63443 -388.63443 -13.468018 -5.0313765 -82.304629 46.931951 -388.63443 0 1045400 -388.63589 -388.63589 9.9903386 1.0819238 24.333821 4.5552708 -388.63589 0 1045500 -388.63599 -388.63599 -4.4316778 -3.8538422 -4.028373 -5.4128181 -388.63599 0 1045600 -388.636 -388.636 0.29214605 0.43186569 0.23795098 0.20662149 -388.636 0 1045700 -388.636 -388.636 -0.040937339 -0.80407126 0.74143496 -0.060175716 -388.636 0 1045800 -388.636 -388.636 -0.00012156331 -2.3639996e-05 -0.00014661694 -0.00019443299 -388.636 0 1045900 -388.636 -388.636 -3.5989501e-06 3.046432e-05 -4.0660114e-05 -6.0105588e-07 -388.636 0 1046000 -388.636 -388.636 -3.6611822e-07 -2.7898438e-07 -5.4490621e-07 -2.7446408e-07 -388.636 0 1046100 -388.636 -388.636 1.0731393e-08 1.2166617e-08 9.2005819e-09 1.0826982e-08 -388.636 0 1046188 -388.636 -388.636 5.5050817e-09 5.9297438e-09 5.7536124e-09 4.8318889e-09 -388.636 0 Loop time of 0.698292 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61576129 -388.63600197 -388.63600197 Force two-norm initial, final = 0.947244 1.16321e-11 Force max component initial, final = 0.739773 7.08562e-12 Final line search alpha, max atom move = 1 7.08562e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53391 | 0.53391 | 0.53391 | 0.0 | 76.46 Neigh | 0.076228 | 0.076228 | 0.076228 | 0.0 | 10.92 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 3.50 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.11 Other | | 0.06275 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 239 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046188 -388.67237 -388.67237 -388.50064 -351.59613 -109.43548 -704.47031 -388.67237 0 1046200 -388.68005 -388.68005 -7.2548784 52.994879 -20.159347 -54.600167 -388.68005 0 1046300 -388.68412 -388.68412 -5.9205705 4.264199 1.0554296 -23.08134 -388.68412 0 1046400 -388.68425 -388.68425 -4.2580085 -10.182105 -10.264465 7.6725443 -388.68425 0 1046500 -388.68427 -388.68427 -1.2833256 1.4097368 -2.1688532 -3.0908602 -388.68427 0 1046600 -388.68427 -388.68427 -0.067205654 -0.15002392 0.0024297187 -0.054022757 -388.68427 0 1046700 -388.68427 -388.68427 -0.24933468 -0.29149513 -0.099877968 -0.35663093 -388.68427 0 1046800 -388.68427 -388.68427 -0.13903008 -0.24282395 -0.096103946 -0.078162344 -388.68427 0 1046900 -388.68427 -388.68427 -0.036793985 -0.041381155 -0.034430385 -0.034570417 -388.68427 0 1047000 -388.68427 -388.68427 0.00022324686 0.0013170079 -0.00088392556 0.00023665825 -388.68427 0 1047100 -388.68427 -388.68427 2.2474912e-07 -1.0048093e-06 1.2012923e-06 4.7776432e-07 -388.68427 0 1047200 -388.68427 -388.68427 5.9880512e-08 8.6462243e-08 2.9335525e-08 6.3843768e-08 -388.68427 0 1047248 -388.68427 -388.68427 -6.9692328e-09 -2.966689e-09 -9.1865995e-09 -8.75441e-09 -388.68427 0 Loop time of 0.714302 on 1 procs for 1060 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 = -388.672367413 -388.684267406 -388.684267406 Force two-norm initial, final = 0.973455 1.62418e-11 Force max component initial, final = 0.841858 1.09637e-11 Final line search alpha, max atom move = 1 1.09637e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57176 | 0.57176 | 0.57176 | 0.0 | 80.04 Neigh | 0.05108 | 0.05108 | 0.05108 | 0.0 | 7.15 Comm | 0.023954 | 0.023954 | 0.023954 | 0.0 | 3.35 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.06643 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047248 -388.74384 -388.74384 -395.99701 -366.52522 -132.89811 -688.56769 -388.74384 0 1047300 -388.75506 -388.75506 32.172981 59.672628 29.190514 7.6558027 -388.75506 0 1047400 -388.75681 -388.75681 -18.361882 -38.282156 30.330863 -47.134352 -388.75681 0 1047500 -388.75687 -388.75687 -3.1215973 -5.075472 -4.0971653 -0.19215457 -388.75687 0 1047600 -388.75687 -388.75687 -0.29516583 -0.14033688 -0.2723786 -0.47278201 -388.75687 0 1047700 -388.75687 -388.75687 -0.026686731 -0.081023358 0.022370228 -0.021407062 -388.75687 0 1047800 -388.75687 -388.75687 -0.28392522 -0.27326029 -0.25146998 -0.32704539 -388.75687 0 1047900 -388.75687 -388.75687 -0.040216245 0.015663739 0.0023614824 -0.13867396 -388.75687 0 1048000 -388.75687 -388.75687 0.11727607 0.47802476 -0.35034508 0.22414852 -388.75687 0 1048100 -388.75687 -388.75687 0.0065288078 0.0054750147 0.0071049983 0.0070064105 -388.75687 0 1048200 -388.75687 -388.75687 0.00027783747 0.0025234814 -0.002648388 0.00095841897 -388.75687 0 1048300 -388.75687 -388.75687 9.5083948e-05 0.00012280735 0.00010516833 5.7276167e-05 -388.75687 0 1048400 -388.75687 -388.75687 -1.8716659e-06 -1.8136561e-06 -2.2661853e-06 -1.5351563e-06 -388.75687 0 1048462 -388.75687 -388.75687 8.8255979e-09 1.0208169e-08 -9.0779886e-09 2.5346614e-08 -388.75687 0 Loop time of 0.775851 on 1 procs for 1214 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 = -388.743836731 -388.756874725 -388.756874725 Force two-norm initial, final = 0.974514 3.97662e-11 Force max component initial, final = 0.821947 3.02586e-11 Final line search alpha, max atom move = 1 3.02586e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64651 | 0.64651 | 0.64651 | 0.0 | 83.33 Neigh | 0.030765 | 0.030765 | 0.030765 | 0.0 | 3.97 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.14 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.13 Other | | 0.07301 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1048462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048462 -388.83972 -388.83972 -342.24021 -281.38101 -192.67058 -552.66903 -388.83972 0 1048500 -388.8492 -388.8492 27.558629 39.369136 15.137508 28.169242 -388.8492 0 1048600 -388.84993 -388.84993 1.9681927 -3.8309814 -4.1562623 13.891822 -388.84993 0 1048700 -388.84996 -388.84996 -0.26158398 0.29445621 -0.50470951 -0.57449864 -388.84996 0 1048800 -388.84997 -388.84997 -0.39156074 -0.46972234 -0.28738576 -0.41757411 -388.84997 0 1048900 -388.84997 -388.84997 0.011006516 0.030347373 -0.010681718 0.013353892 -388.84997 0 1048973 -388.84997 -388.84997 -0.007127355 -0.0072983289 -0.0081009492 -0.0059827868 -388.84997 0 Loop time of 0.332378 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839719003 -388.849966007 -388.849966007 Force two-norm initial, final = 0.814859 1.48822e-05 Force max component initial, final = 0.658943 9.65097e-06 Final line search alpha, max atom move = 1 9.65097e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26734 | 0.26734 | 0.26734 | 0.0 | 80.43 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 7.02 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 3.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.12 Other | | 0.03022 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 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 : 1048973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048973 -388.94752 -388.94752 -462.26568 -338.38335 -181.91092 -866.50277 -388.94752 0 1049000 -388.96064 -388.96064 -157.66114 -194.76101 -215.49777 -62.724633 -388.96064 0 1049100 -388.96412 -388.96412 61.494887 49.712185 44.076147 90.69633 -388.96412 0 1049200 -388.96423 -388.96423 -6.0170708 -0.45894737 -10.187857 -7.4044084 -388.96423 0 1049300 -388.96423 -388.96423 -1.2087705 -2.6327935 -0.17400251 -0.81951546 -388.96423 0 1049400 -388.96424 -388.96424 -0.44188546 -0.49783095 -0.31440548 -0.51341994 -388.96424 0 1049500 -388.96424 -388.96424 -0.041358774 -0.19870045 0.22983547 -0.15521134 -388.96424 0 1049600 -388.96424 -388.96424 -0.0035358972 0.021894431 -0.022312555 -0.010189568 -388.96424 0 1049694 -388.96424 -388.96424 5.9965307e-05 -0.0048653392 0.0062906177 -0.0012453826 -388.96424 0 Loop time of 0.506079 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947522542 -388.964240392 -388.964240392 Force two-norm initial, final = 1.16766 1.0323e-05 Force max component initial, final = 1.0322 7.48338e-06 Final line search alpha, max atom move = 1 7.48338e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3966 | 0.3966 | 0.3966 | 0.0 | 78.37 Neigh | 0.045928 | 0.045928 | 0.045928 | 0.0 | 9.08 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 3.41 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.04558 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1049694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049694 -389.08513 -389.08513 -382.24148 -201.60526 -110.22474 -834.89443 -389.08513 0 1049700 -389.09204 -389.09204 248.83437 231.90156 169.03042 345.57113 -389.09204 0 1049800 -389.09615 -389.09615 -13.491511 -15.735365 -22.828986 -1.9101841 -389.09615 0 1049900 -389.0964 -389.0964 5.3741468 3.8960137 8.0779992 4.1484274 -389.0964 0 1050000 -389.09641 -389.09641 1.4371269 -0.048498807 1.5901424 2.7697371 -389.09641 0 1050100 -389.09641 -389.09641 0.55711863 0.25453046 0.54475249 0.87207294 -389.09641 0 1050200 -389.09641 -389.09641 0.082014232 0.029376276 0.1379668 0.078699617 -389.09641 0 1050300 -389.09641 -389.09641 0.16665679 0.20918682 -0.0960556 0.38683915 -389.09641 0 1050400 -389.09641 -389.09641 0.04478665 -0.055869109 0.082887662 0.1073414 -389.09641 0 1050500 -389.09641 -389.09641 0.00037095601 0.00052866358 0.00061453122 -3.0326778e-05 -389.09641 0 1050600 -389.09641 -389.09641 5.3370456e-05 -0.00068495526 0.00041118584 0.00043388079 -389.09641 0 1050700 -389.09641 -389.09641 1.3195824e-05 1.3214304e-05 1.6310804e-05 1.0062365e-05 -389.09641 0 1050800 -389.09641 -389.09641 1.091757e-07 -2.1518645e-07 3.8652075e-07 1.5619281e-07 -389.09641 0 1050842 -389.09641 -389.09641 -1.3470844e-07 -8.3261438e-08 -1.0098779e-07 -2.198761e-07 -389.09641 0 Loop time of 0.784744 on 1 procs for 1148 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 = -389.085134738 -389.096408573 -389.096408573 Force two-norm initial, final = 1.07618 3.08707e-10 Force max component initial, final = 0.99329 2.61645e-10 Final line search alpha, max atom move = 1 2.61645e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 80.46 Neigh | 0.053442 | 0.053442 | 0.053442 | 0.0 | 6.81 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 3.29 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.13 Other | | 0.07287 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 171 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 : 1050842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050842 -389.22085 -389.22085 -304.66098 -123.27507 -74.069249 -716.63862 -389.22085 0 1050900 -389.22914 -389.22914 -80.026441 -45.037547 -43.538157 -151.50362 -389.22914 0 1051000 -389.22943 -389.22943 5.8521829 4.69291 0.3603454 12.503293 -389.22943 0 1051100 -389.22944 -389.22944 -0.94551606 -0.34812102 -1.7483088 -0.74011839 -389.22944 0 1051200 -389.22944 -389.22944 -0.02905538 -0.13688861 0.020338829 0.029383644 -389.22944 0 1051300 -389.22944 -389.22944 0.11957069 0.10660079 0.13185743 0.12025385 -389.22944 0 1051400 -389.22944 -389.22944 -0.024148205 -0.029855941 -0.01424083 -0.028347843 -389.22944 0 1051488 -389.22944 -389.22944 -0.0033368878 -0.0028950343 -0.0029590235 -0.0041566057 -389.22944 0 Loop time of 0.455268 on 1 procs for 646 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 = -389.220851742 -389.229441598 -389.229441598 Force two-norm initial, final = 0.918836 7.09733e-06 Force max component initial, final = 0.851957 4.94235e-06 Final line search alpha, max atom move = 1 4.94235e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3562 | 0.3562 | 0.3562 | 0.0 | 78.24 Neigh | 0.042745 | 0.042745 | 0.042745 | 0.0 | 9.39 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 3.37 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04034 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051488 -389.34947 -389.34947 -250.93437 -82.818554 -54.519715 -615.46485 -389.34947 0 1051500 -389.35514 -389.35514 -71.412376 -56.185858 -73.900273 -84.150999 -389.35514 0 1051600 -389.35624 -389.35624 -1.7429287 -1.786731 -1.7551383 -1.686917 -389.35624 0 1051700 -389.35628 -389.35628 0.56286278 -0.23446874 1.3640545 0.55900263 -389.35628 0 1051800 -389.35628 -389.35628 0.47047996 0.51144052 0.29909108 0.60090826 -389.35628 0 1051900 -389.35628 -389.35628 1.0385125 1.8847845 0.22780607 1.0029469 -389.35628 0 1052000 -389.35628 -389.35628 0.034795302 0.048756834 -0.0032561146 0.058885186 -389.35628 0 1052100 -389.35628 -389.35628 0.18510252 0.2175843 0.29641148 0.041311773 -389.35628 0 1052200 -389.35628 -389.35628 0.0028718035 0.00078073336 0.0047492207 0.0030854565 -389.35628 0 1052300 -389.35628 -389.35628 0.00016269514 0.00089975622 0.00060652224 -0.001018193 -389.35628 0 1052325 -389.35628 -389.35628 -0.0011384793 0.0013320679 0.0060460423 -0.010793548 -389.35628 0 Loop time of 0.542416 on 1 procs for 837 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349467483 -389.356277726 -389.356277726 Force two-norm initial, final = 0.790027 1.48224e-05 Force max component initial, final = 0.731272 1.28271e-05 Final line search alpha, max atom move = 1 1.28271e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44884 | 0.44884 | 0.44884 | 0.0 | 82.75 Neigh | 0.026118 | 0.026118 | 0.026118 | 0.0 | 4.82 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.17 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.04941 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1052325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052325 -389.4622 -389.4622 -123.47903 53.996676 3.5621029 -427.99588 -389.4622 0 1052400 -389.46608 -389.46608 3.2796883 3.9660681 1.7240384 4.1489583 -389.46608 0 1052500 -389.46613 -389.46613 -1.2337748 -0.552217 -1.1491583 -1.9999492 -389.46613 0 1052600 -389.46613 -389.46613 -0.85614695 -1.4782293 -0.60599465 -0.48421693 -389.46613 0 1052700 -389.46613 -389.46613 0.40065893 0.21063529 0.50901533 0.48232616 -389.46613 0 1052800 -389.46613 -389.46613 9.0612624e-05 0.049850281 -0.10675979 0.057181349 -389.46613 0 1052900 -389.46613 -389.46613 -0.0066584919 -0.028655568 -0.024723993 0.033404085 -389.46613 0 1053000 -389.46613 -389.46613 -0.012489296 -0.014281053 -0.018342151 -0.0048446835 -389.46613 0 1053100 -389.46613 -389.46613 -0.0099394451 -0.0092445342 -0.010062835 -0.010510966 -389.46613 0 1053200 -389.46613 -389.46613 2.7535709e-06 1.0452583e-05 -2.0062372e-06 -1.8563297e-07 -389.46613 0 1053243 -389.46613 -389.46613 3.5615446e-07 -1.127152e-05 1.863962e-05 -6.2996373e-06 -389.46613 0 Loop time of 0.609797 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 = -389.462196665 -389.466131765 -389.466131765 Force two-norm initial, final = 0.555465 2.72201e-08 Force max component initial, final = 0.508305 2.21316e-08 Final line search alpha, max atom move = 1 2.21316e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50479 | 0.50479 | 0.50479 | 0.0 | 82.78 Neigh | 0.02822 | 0.02822 | 0.02822 | 0.0 | 4.63 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 3.16 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.13 Other | | 0.05657 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 90 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 : 1053243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053243 -389.54725 -389.54725 -63.577023 100.72371 46.530748 -337.98553 -389.54725 0 1053300 -389.54913 -389.54913 4.4197599 2.0697535 6.4174727 4.7720535 -389.54913 0 1053400 -389.54917 -389.54917 0.19832148 -1.6340597 4.2716277 -2.0426035 -389.54917 0 1053500 -389.54918 -389.54918 -0.13084397 -0.6327128 0.26536117 -0.02518028 -389.54918 0 1053600 -389.54918 -389.54918 0.0029087652 0.026330048 -0.010192673 -0.0074110796 -389.54918 0 1053700 -389.54918 -389.54918 -0.00022049391 -0.00024609092 -3.2347498e-05 -0.00038304332 -389.54918 0 1053800 -389.54918 -389.54918 -2.8478647e-06 -5.85984e-07 -4.9823514e-06 -2.9752586e-06 -389.54918 0 1053900 -389.54918 -389.54918 -1.4258802e-09 -4.2716064e-08 -4.6557239e-08 8.4995662e-08 -389.54918 0 1054000 -389.54918 -389.54918 3.1833032e-09 -2.4438546e-09 1.4104091e-08 -2.1103267e-09 -389.54918 0 1054091 -389.54918 -389.54918 -6.0530443e-10 -3.9506819e-10 7.4368389e-10 -2.164529e-09 -389.54918 0 Loop time of 0.550323 on 1 procs for 848 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 = -389.547251302 -389.549176473 -389.549176473 Force two-norm initial, final = 0.447671 3.25118e-12 Force max component initial, final = 0.401308 2.57082e-12 Final line search alpha, max atom move = 1 2.57082e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46742 | 0.46742 | 0.46742 | 0.0 | 84.94 Neigh | 0.012677 | 0.012677 | 0.012677 | 0.0 | 2.30 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 3.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05255 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 41 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 : 1054091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054091 -389.59848 -389.59848 -65.109444 32.772795 64.895056 -292.99618 -389.59848 0 1054100 -389.59908 -389.59908 -12.840714 -0.78912929 4.9653604 -42.698374 -389.59908 0 1054200 -389.5994 -389.5994 -4.2062797 -7.4797444 0.29400949 -5.4331042 -389.5994 0 1054300 -389.59941 -389.59941 -0.64291783 -1.3402105 -0.47655154 -0.11199145 -389.59941 0 1054400 -389.59941 -389.59941 -0.29519105 0.10731973 -0.24819082 -0.74470206 -389.59941 0 1054500 -389.59941 -389.59941 0.040043031 0.044296947 0.048104626 0.027727521 -389.59941 0 1054600 -389.59941 -389.59941 0.0028130449 0.0056287766 0.0040918506 -0.0012814925 -389.59941 0 1054700 -389.59941 -389.59941 2.9611777e-05 3.8682851e-05 0.00011372752 -6.3575045e-05 -389.59941 0 1054800 -389.59941 -389.59941 -6.3321039e-08 -7.0733253e-08 -3.7595284e-07 2.5672297e-07 -389.59941 0 1054900 -389.59941 -389.59941 -1.5861322e-08 -1.3859451e-08 -1.4863961e-08 -1.8860554e-08 -389.59941 0 1055000 -389.59941 -389.59941 2.0744778e-09 2.5904328e-09 7.0838773e-10 2.9246128e-09 -389.59941 0 1055022 -389.59941 -389.59941 -4.6261766e-09 3.0324094e-09 -1.1045522e-08 -5.8654168e-09 -389.59941 0 Loop time of 0.60083 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598475007 -389.599409343 -389.599409343 Force two-norm initial, final = 0.368058 1.53946e-11 Force max component initial, final = 0.347857 1.31108e-11 Final line search alpha, max atom move = 1 1.31108e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49842 | 0.49842 | 0.49842 | 0.0 | 82.96 Neigh | 0.027432 | 0.027432 | 0.027432 | 0.0 | 4.57 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 3.13 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.13 Other | | 0.05523 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1055022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055022 -389.61946 -389.61946 -2.0974624 -2.1371502 76.251023 -80.40626 -389.61946 0 1055100 -389.61951 -389.61951 -2.273419 -2.8986201 -2.6666959 -1.2549409 -389.61951 0 1055200 -389.61951 -389.61951 -1.2653581 -1.493059 -0.88062746 -1.422388 -389.61951 0 1055300 -389.61951 -389.61951 -0.6020604 -0.93426421 -0.13171245 -0.74020453 -389.61951 0 1055400 -389.61951 -389.61951 0.14060901 0.10306212 -0.21435424 0.53311914 -389.61951 0 1055500 -389.61951 -389.61951 0.075209553 0.050870678 -0.02223526 0.19699324 -389.61951 0 1055600 -389.61951 -389.61951 0.026424976 0.056412082 -0.040404327 0.063267173 -389.61951 0 1055700 -389.61951 -389.61951 0.012338302 0.019834562 0.025813331 -0.0086329875 -389.61951 0 1055800 -389.61951 -389.61951 0.0010237838 0.001007484 0.0010767835 0.00098708402 -389.61951 0 1055900 -389.61951 -389.61951 2.2885826e-05 1.5456472e-05 2.7110456e-05 2.6090551e-05 -389.61951 0 1056000 -389.61951 -389.61951 2.2577135e-07 2.332624e-07 3.3199309e-07 1.1205857e-07 -389.61951 0 1056071 -389.61951 -389.61951 -2.1609184e-08 -5.3064818e-08 -4.5799166e-08 3.4036433e-08 -389.61951 0 Loop time of 0.691123 on 1 procs for 1049 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 = -389.619459114 -389.619513717 -389.619513717 Force two-norm initial, final = 0.132556 9.30198e-11 Force max component initial, final = 0.0954516 6.29936e-11 Final line search alpha, max atom move = 1 6.29936e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59334 | 0.59334 | 0.59334 | 0.0 | 85.85 Neigh | 0.0065274 | 0.0065274 | 0.0065274 | 0.0 | 0.94 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 3.08 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.13 Other | | 0.06888 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056071 -389.61511 -389.61511 29.439854 -34.2352 79.262766 43.291997 -389.61511 0 1056100 -389.61514 -389.61514 0.67286928 0.6816466 1.150678 0.18628331 -389.61514 0 1056200 -389.61515 -389.61515 0.44930727 0.53007567 0.64885365 0.16899249 -389.61515 0 1056300 -389.61515 -389.61515 -0.0063674007 0.043251696 -0.11784641 0.055492508 -389.61515 0 1056400 -389.61515 -389.61515 -0.001069494 -0.015963095 0.010156893 0.0025977204 -389.61515 0 1056500 -389.61515 -389.61515 2.4728888e-05 7.3420318e-05 -1.7280291e-05 1.8046636e-05 -389.61515 0 1056600 -389.61515 -389.61515 -1.8609099e-08 2.1190208e-08 -4.1986621e-08 -3.5030884e-08 -389.61515 0 1056700 -389.61515 -389.61515 -1.0444472e-08 -1.7333104e-08 -1.5256644e-08 1.2563322e-09 -389.61515 0 1056711 -389.61515 -389.61515 -7.5353708e-09 -1.4473758e-08 -1.3513382e-08 5.3810269e-09 -389.61515 0 Loop time of 0.402479 on 1 procs for 640 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 = -389.615107083 -389.615145885 -389.615145885 Force two-norm initial, final = 0.11634 2.55456e-11 Force max component initial, final = 0.0940932 1.71839e-11 Final line search alpha, max atom move = 1 1.71839e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34931 | 0.34931 | 0.34931 | 0.0 | 86.79 Neigh | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.16 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 2.99 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.13 Other | | 0.03985 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1056711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056711 -389.59157 -389.59157 64.029199 -61.717477 86.338296 167.46678 -389.59157 0 1056800 -389.59187 -389.59187 0.73229152 1.1018363 0.18941 0.90562826 -389.59187 0 1056900 -389.59187 -389.59187 -0.25127685 -0.243945 -0.34877687 -0.16110869 -389.59187 0 1056959 -389.59187 -389.59187 0.0014717127 0.014428377 0.00089817503 -0.010911413 -389.59187 0 Loop time of 0.170787 on 1 procs for 248 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 = -389.591570954 -389.591870758 -389.591870758 Force two-norm initial, final = 0.241509 3.37864e-05 Force max component initial, final = 0.198808 1.71323e-05 Final line search alpha, max atom move = 1 1.71323e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14217 | 0.14217 | 0.14217 | 0.0 | 83.25 Neigh | 0.0061002 | 0.0061002 | 0.0061002 | 0.0 | 3.57 Comm | 0.0054619 | 0.0054619 | 0.0054619 | 0.0 | 3.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.13 Other | | 0.0168 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1056959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056959 -389.55602 -389.55602 62.128011 -113.81636 68.77707 231.42332 -389.55602 0 1057000 -389.55648 -389.55648 1.7711529 -1.40661 8.3766212 -1.6565525 -389.55648 0 1057100 -389.55651 -389.55651 -5.0020691 -9.4419901 1.6353146 -7.1995316 -389.55651 0 1057200 -389.55651 -389.55651 0.63220509 0.6886434 1.1987689 0.0092030216 -389.55651 0 1057251 -389.55651 -389.55651 0.049761171 0.042333655 0.045516916 0.061432942 -389.55651 0 Loop time of 0.205385 on 1 procs for 292 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 = -389.556021685 -389.556514804 -389.556514804 Force two-norm initial, final = 0.324 0.000131275 Force max component initial, final = 0.274755 7.29236e-05 Final line search alpha, max atom move = 1 7.29236e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16021 | 0.16021 | 0.16021 | 0.0 | 78.00 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 9.65 Comm | 0.0068858 | 0.0068858 | 0.0068858 | 0.0 | 3.35 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.12 Other | | 0.01817 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1057251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057251 -389.51521 -389.51521 -17.193537 -194.1219 3.7372541 138.80404 -389.51521 0 1057300 -389.5155 -389.5155 -0.4393241 -0.32572999 -0.84751428 -0.14472803 -389.5155 0 1057400 -389.51551 -389.51551 0.068082803 -0.014050119 0.42177362 -0.20347509 -389.51551 0 1057500 -389.51551 -389.51551 -0.022008028 -0.11905769 -0.32802032 0.38105392 -389.51551 0 1057600 -389.51551 -389.51551 -0.06116201 -0.095404727 -0.063204725 -0.024876577 -389.51551 0 1057700 -389.51551 -389.51551 -0.00065872603 0.011347006 -0.015817488 0.0024943047 -389.51551 0 1057773 -389.51551 -389.51551 0.00093699689 0.00021834866 0.0020704562 0.00052218586 -389.51551 0 Loop time of 0.340379 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 = -389.515212602 -389.515510706 -389.515510706 Force two-norm initial, final = 0.288428 2.55618e-06 Force max component initial, final = 0.230486 2.4583e-06 Final line search alpha, max atom move = 1 2.4583e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28969 | 0.28969 | 0.28969 | 0.0 | 85.11 Neigh | 0.0071113 | 0.0071113 | 0.0071113 | 0.0 | 2.09 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.08 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.13 Other | | 0.03258 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1057773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057773 -389.47398 -389.47398 -52.360352 -224.72195 -21.920567 89.561464 -389.47398 0 1057800 -389.47414 -389.47414 2.4945853 12.992914 -9.8597337 4.3505754 -389.47414 0 1057900 -389.47415 -389.47415 0.19788861 0.22567669 -0.79464563 1.1626348 -389.47415 0 1057938 -389.47415 -389.47415 0.038692774 0.046797292 0.04714437 0.022136661 -389.47415 0 Loop time of 0.116264 on 1 procs for 165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473976925 -389.474148374 -389.474148374 Force two-norm initial, final = 0.291435 0.000132285 Force max component initial, final = 0.266819 5.59726e-05 Final line search alpha, max atom move = 1 5.59726e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091334 | 0.091334 | 0.091334 | 0.0 | 78.56 Neigh | 0.010512 | 0.010512 | 0.010512 | 0.0 | 9.04 Comm | 0.0038536 | 0.0038536 | 0.0038536 | 0.0 | 3.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.03 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.12 Other | | 0.0104 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1057938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057938 -389.43582 -389.43582 -0.82872083 -117.37211 -18.349463 133.23541 -389.43582 0 1058000 -389.43604 -389.43604 -1.5630425 -2.3762121 1.0961287 -3.4090439 -389.43604 0 1058100 -389.43604 -389.43604 -0.31545973 -0.23545927 -0.11678046 -0.59413944 -389.43604 0 1058200 -389.43604 -389.43604 -0.2710476 -0.30871152 -0.56611907 0.061687802 -389.43604 0 1058300 -389.43604 -389.43604 0.099803363 0.13088044 0.11512028 0.053409366 -389.43604 0 1058372 -389.43604 -389.43604 0.051774516 0.088649021 0.024683447 0.04199108 -389.43604 0 Loop time of 0.265492 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 = -389.435823641 -389.436044619 -389.436044619 Force two-norm initial, final = 0.217268 0.000123308 Force max component initial, final = 0.158186 0.000105265 Final line search alpha, max atom move = 1 0.000105265 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22339 | 0.22339 | 0.22339 | 0.0 | 84.14 Neigh | 0.0093973 | 0.0093973 | 0.0093973 | 0.0 | 3.54 Comm | 0.0082088 | 0.0082088 | 0.0082088 | 0.0 | 3.09 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.12 Other | | 0.02411 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1058372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058372 -389.40515 -389.40515 90.205471 88.456358 -2.1847651 184.34482 -389.40515 0 1058400 -389.40545 -389.40545 2.9179544 3.3315944 2.5675563 2.8547126 -389.40545 0 1058500 -389.40549 -389.40549 0.094376931 0.068721174 0.11443565 0.09997397 -389.40549 0 1058600 -389.40549 -389.40549 0.12673319 0.29764377 0.019153766 0.063402038 -389.40549 0 1058700 -389.40549 -389.40549 0.28586701 0.6238606 0.111808 0.12193243 -389.40549 0 1058800 -389.40549 -389.40549 -0.020776998 -0.027289196 -0.019866331 -0.015175467 -389.40549 0 1058900 -389.40549 -389.40549 0.007489547 0.0093179357 0.013858785 -0.00070807974 -389.40549 0 1058924 -389.40549 -389.40549 -0.00050689045 -0.0006253637 -0.0012548402 0.00035953255 -389.40549 0 Loop time of 0.358079 on 1 procs for 552 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 = -389.405153234 -389.405488103 -389.405488103 Force two-norm initial, final = 0.249066 2.01382e-06 Force max component initial, final = 0.218871 1.49026e-06 Final line search alpha, max atom move = 1 1.49026e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30281 | 0.30281 | 0.30281 | 0.0 | 84.56 Neigh | 0.009794 | 0.009794 | 0.009794 | 0.0 | 2.74 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 3.09 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.14 Other | | 0.03383 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 33 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 : 1058924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058924 -389.38523 -389.38523 80.905093 98.193446 -9.8126479 154.33448 -389.38523 0 1059000 -389.38541 -389.38541 -6.5268555 -3.0805514 -5.9968815 -10.503134 -389.38541 0 1059100 -389.38542 -389.38542 -0.78213443 -0.57864785 -1.1836329 -0.58412253 -389.38542 0 1059200 -389.38542 -389.38542 -0.065702764 -0.12623494 0.040642244 -0.1115156 -389.38542 0 1059300 -389.38542 -389.38542 -0.024962385 -0.051153082 -0.015802589 -0.0079314837 -389.38542 0 1059400 -389.38542 -389.38542 -3.3171397e-06 1.9229193e-06 6.6278596e-06 -1.8502198e-05 -389.38542 0 1059500 -389.38542 -389.38542 1.6717506e-07 1.5091851e-05 -1.38725e-05 -7.178258e-07 -389.38542 0 1059600 -389.38542 -389.38542 1.0219693e-08 -8.0004509e-09 2.9266068e-08 9.3934608e-09 -389.38542 0 1059628 -389.38542 -389.38542 -2.3811872e-09 4.5882834e-09 -2.3348012e-08 1.1616167e-08 -389.38542 0 Loop time of 0.475291 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385231928 -389.385419207 -389.385419207 Force two-norm initial, final = 0.220671 3.60666e-11 Force max component initial, final = 0.183264 2.77311e-11 Final line search alpha, max atom move = 1 2.77311e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4018 | 0.4018 | 0.4018 | 0.0 | 84.54 Neigh | 0.011261 | 0.011261 | 0.011261 | 0.0 | 2.37 Comm | 0.01469 | 0.01469 | 0.01469 | 0.0 | 3.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.13 Other | | 0.04681 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1059628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059628 -389.37196 -389.37196 48.024218 40.295282 -16.19446 119.97183 -389.37196 0 1059700 -389.37203 -389.37203 1.4586577 0.13504168 3.2554041 0.9855274 -389.37203 0 1059800 -389.37204 -389.37204 0.99796377 0.60712661 2.3325556 0.054209132 -389.37204 0 1059900 -389.37204 -389.37204 1.0332465 2.2726327 0.40431448 0.42279242 -389.37204 0 1060000 -389.37204 -389.37204 1.8030266 1.1669975 2.3334043 1.9086779 -389.37204 0 1060100 -389.37204 -389.37204 -0.0039711401 0.025267094 0.021406592 -0.058587106 -389.37204 0 1060200 -389.37204 -389.37204 -0.00017301915 -0.00029013389 -0.0001549182 -7.4005352e-05 -389.37204 0 1060248 -389.37204 -389.37204 -3.8855039e-05 -2.4762501e-06 -6.0277575e-05 -5.3811291e-05 -389.37204 0 Loop time of 0.389008 on 1 procs for 620 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 = -389.371955815 -389.372038158 -389.372038158 Force two-norm initial, final = 0.152757 2.03157e-07 Force max component initial, final = 0.142476 7.15952e-08 Final line search alpha, max atom move = 1 7.15952e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33256 | 0.33256 | 0.33256 | 0.0 | 85.49 Neigh | 0.0060637 | 0.0060637 | 0.0060637 | 0.0 | 1.56 Comm | 0.011969 | 0.011969 | 0.011969 | 0.0 | 3.08 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.13 Other | | 0.03782 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1060248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060248 -389.36023 -389.36023 17.366514 -36.950544 -8.2309037 97.28099 -389.36023 0 1060300 -389.36028 -389.36028 7.0067156 11.643908 3.1353403 6.2408989 -389.36028 0 1060400 -389.36028 -389.36028 -0.024467602 -0.21442993 -0.032775877 0.173803 -389.36028 0 1060500 -389.36028 -389.36028 0.0055217289 0.0082688997 0.0080334893 0.00026279751 -389.36028 0 1060600 -389.36028 -389.36028 -0.00028611801 -0.00048663372 -0.00021731532 -0.000154405 -389.36028 0 1060700 -389.36028 -389.36028 -5.6781573e-08 -1.2793239e-07 -2.2002614e-07 1.7761381e-07 -389.36028 0 1060800 -389.36028 -389.36028 -3.5390587e-08 -3.2054004e-08 -3.4690717e-08 -3.9427039e-08 -389.36028 0 1060873 -389.36028 -389.36028 -2.7836266e-09 -1.7689753e-10 -2.3205339e-09 -5.8534485e-09 -389.36028 0 Loop time of 0.397086 on 1 procs for 625 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 = -389.360232162 -389.360280046 -389.360280046 Force two-norm initial, final = 0.124503 9.31616e-12 Force max component initial, final = 0.115536 6.95125e-12 Final line search alpha, max atom move = 1 6.95125e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33531 | 0.33531 | 0.33531 | 0.0 | 84.44 Neigh | 0.010081 | 0.010081 | 0.010081 | 0.0 | 2.54 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 3.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.12 Other | | 0.03882 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1060873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060873 -389.35471 -389.35471 -10.628231 -93.822284 -9.1482715 71.085861 -389.35471 0 1060900 -389.35475 -389.35475 0.63667446 0.49127816 0.77677338 0.64197185 -389.35475 0 1061000 -389.35475 -389.35475 -1.9047212 -2.9934409 -1.0851296 -1.6355929 -389.35475 0 1061100 -389.35475 -389.35475 -0.42224061 -0.21610615 -0.68292249 -0.36769319 -389.35475 0 1061200 -389.35476 -389.35476 -0.16160838 -0.11742741 -0.5188937 0.15149597 -389.35476 0 1061300 -389.35476 -389.35476 -0.076345016 -0.062251888 -0.081089922 -0.085693237 -389.35476 0 1061400 -389.35476 -389.35476 -0.00097728371 0.0046198654 0.0082633241 -0.015815041 -389.35476 0 1061500 -389.35476 -389.35476 8.3503108e-05 0.0001114737 0.0003321782 -0.00019314258 -389.35476 0 1061600 -389.35476 -389.35476 4.5757715e-08 -1.1668118e-07 -7.718453e-07 1.0257996e-06 -389.35476 0 1061667 -389.35476 -389.35476 -4.2187694e-08 5.6349632e-09 -4.6174943e-08 -8.6023102e-08 -389.35476 0 Loop time of 0.4907 on 1 procs for 794 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 = -389.354711724 -389.354755121 -389.354755121 Force two-norm initial, final = 0.141281 2.79735e-10 Force max component initial, final = 0.111432 1.02156e-10 Final line search alpha, max atom move = 1 1.02156e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42198 | 0.42198 | 0.42198 | 0.0 | 86.00 Neigh | 0.0057232 | 0.0057232 | 0.0057232 | 0.0 | 1.17 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 3.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04735 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061667 -389.35934 -389.35934 -34.711622 -135.7934 -16.976999 48.635538 -389.35934 0 1061700 -389.35943 -389.35943 0.49823491 -3.2724399 6.104567 -1.3374224 -389.35943 0 1061800 -389.35943 -389.35943 -0.025657005 -0.035819457 -0.028975404 -0.012176154 -389.35943 0 1061893 -389.35943 -389.35943 0.0042863922 0.0030391932 0.0053667347 0.0044532487 -389.35943 0 Loop time of 0.145335 on 1 procs for 226 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 = -389.359338912 -389.359429368 -389.359429368 Force two-norm initial, final = 0.176017 1.00975e-05 Force max component initial, final = 0.161279 6.37357e-06 Final line search alpha, max atom move = 1 6.37357e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12233 | 0.12233 | 0.12233 | 0.0 | 84.17 Neigh | 0.004478 | 0.004478 | 0.004478 | 0.0 | 3.08 Comm | 0.0044677 | 0.0044677 | 0.0044677 | 0.0 | 3.07 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.13 Other | | 0.01384 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1061893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061893 -389.37267 -389.37267 62.555485 78.390567 2.1183837 107.15751 -389.37267 0 1061900 -389.37272 -389.37272 -12.782788 -9.2932452 -12.586254 -16.468866 -389.37272 0 1062000 -389.37276 -389.37276 -0.60532261 -0.73182154 -0.94203037 -0.14211593 -389.37276 0 1062100 -389.37276 -389.37276 -0.29723863 0.69241037 -1.2250267 -0.35909958 -389.37276 0 1062200 -389.37276 -389.37276 -0.1143276 -0.36036165 0.08538047 -0.068001637 -389.37276 0 1062300 -389.37276 -389.37276 0.2606591 0.31610569 0.13529644 0.33057515 -389.37276 0 1062400 -389.37276 -389.37276 0.00056021124 0.00055433456 -0.0057648645 0.0068911637 -389.37276 0 1062500 -389.37276 -389.37276 0.0001592477 0.00022020129 7.4873375e-05 0.00018266845 -389.37276 0 1062585 -389.37276 -389.37276 -3.6446948e-07 2.6012664e-07 -1.0489611e-06 -3.04574e-07 -389.37276 0 Loop time of 0.432606 on 1 procs for 692 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 = -389.372673507 -389.372759025 -389.372759025 Force two-norm initial, final = 0.160101 2.11483e-09 Force max component initial, final = 0.127264 1.24597e-09 Final line search alpha, max atom move = 1 1.24597e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36864 | 0.36864 | 0.36864 | 0.0 | 85.21 Neigh | 0.0087523 | 0.0087523 | 0.0087523 | 0.0 | 2.02 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04138 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1062585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062585 -389.39098 -389.39098 122.66442 194.26542 8.007707 165.72013 -389.39098 0 1062600 -389.3911 -389.3911 -14.874539 -20.296326 -8.1070906 -16.220201 -389.3911 0 1062700 -389.39115 -389.39115 -0.11896691 -0.086598776 -0.12393838 -0.14636358 -389.39115 0 1062800 -389.39115 -389.39115 -0.0025872227 0.0091575562 -0.025160673 0.0082414487 -389.39115 0 1062900 -389.39115 -389.39115 -0.0013618036 0.0028573605 -0.0030249907 -0.0039177805 -389.39115 0 1063000 -389.39115 -389.39115 -3.8510916e-05 -3.9587563e-05 -3.9351096e-05 -3.6594088e-05 -389.39115 0 1063100 -389.39115 -389.39115 1.2297793e-09 2.8431073e-09 6.8958965e-09 -6.0496658e-09 -389.39115 0 1063138 -389.39115 -389.39115 -2.4142051e-08 -6.2568149e-09 -3.06265e-08 -3.5542839e-08 -389.39115 0 Loop time of 0.39168 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 = -389.390982285 -389.391149435 -389.391149435 Force two-norm initial, final = 0.30443 5.78543e-11 Force max component initial, final = 0.230737 4.22172e-11 Final line search alpha, max atom move = 1 4.22172e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3223 | 0.3223 | 0.3223 | 0.0 | 82.29 Neigh | 0.018122 | 0.018122 | 0.018122 | 0.0 | 4.63 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03814 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1063138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063138 -389.41149 -389.41149 138.2961 178.18368 16.164346 220.54027 -389.41149 0 1063200 -389.41175 -389.41175 3.5561529 4.2402291 3.0755521 3.3526775 -389.41175 0 1063300 -389.41178 -389.41178 -0.1821184 -0.18896143 -0.22215404 -0.13523972 -389.41178 0 1063400 -389.41178 -389.41178 0.24709095 0.39452126 0.24365384 0.10309775 -389.41178 0 1063500 -389.41178 -389.41178 -0.00013459524 0.0031833906 0.0056649368 -0.0092521131 -389.41178 0 1063600 -389.41178 -389.41178 -1.9433843e-07 8.9287818e-06 1.0136221e-06 -1.0525419e-05 -389.41178 0 1063685 -389.41178 -389.41178 -3.131113e-08 -1.371293e-08 1.4557201e-07 -2.2579247e-07 -389.41178 0 Loop time of 0.394945 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 = -389.411488466 -389.411784983 -389.411784983 Force two-norm initial, final = 0.338654 3.22366e-10 Force max component initial, final = 0.261989 2.68223e-10 Final line search alpha, max atom move = 1 2.68223e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31815 | 0.31815 | 0.31815 | 0.0 | 80.55 Neigh | 0.02562 | 0.02562 | 0.02562 | 0.0 | 6.49 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 3.27 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.12 Other | | 0.03772 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1063685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063685 -389.43149 -389.43149 127.28458 105.54052 28.443217 247.87 -389.43149 0 1063700 -389.43182 -389.43182 -6.2817994 7.9843889 -10.425192 -16.404595 -389.43182 0 1063800 -389.43206 -389.43206 -0.27911967 -5.1267591 -2.1040595 6.3934596 -389.43206 0 1063900 -389.43208 -389.43208 1.8412777 1.5963794 2.5600588 1.3673948 -389.43208 0 1064000 -389.43208 -389.43208 0.0021163348 -0.046906835 -0.021007198 0.074263037 -389.43208 0 1064100 -389.43208 -389.43208 -0.037541666 -0.0047462575 -0.056518274 -0.051360467 -389.43208 0 1064200 -389.43208 -389.43208 -8.6144959e-05 0.00024638696 9.4104879e-05 -0.00059892672 -389.43208 0 1064300 -389.43208 -389.43208 -4.6910567e-05 -4.6300541e-05 -6.4969228e-05 -2.9461932e-05 -389.43208 0 1064400 -389.43208 -389.43208 -8.4438334e-08 -9.5964707e-08 -8.8578941e-08 -6.8771353e-08 -389.43208 0 1064500 -389.43208 -389.43208 2.7617743e-09 2.7580741e-08 -3.1358899e-09 -1.6159528e-08 -389.43208 0 1064510 -389.43208 -389.43208 5.6848812e-08 2.2192401e-08 7.3341978e-08 7.5012056e-08 -389.43208 0 Loop time of 0.58646 on 1 procs for 825 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431489713 -389.43207943 -389.43207943 Force two-norm initial, final = 0.323342 1.28523e-10 Force max component initial, final = 0.294517 8.91172e-11 Final line search alpha, max atom move = 1 8.91172e-11 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4777 | 0.4777 | 0.4777 | 0.0 | 81.45 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 5.26 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.28 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.12 Other | | 0.0578 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064510 -389.44828 -389.44828 -46.353276 -32.596573 1.2544636 -107.71772 -389.44828 0 1064600 -389.44843 -389.44843 -1.8213006 -0.061205373 -2.261997 -3.1406994 -389.44843 0 1064700 -389.44844 -389.44844 0.52882552 0.55033363 -0.33529184 1.3714348 -389.44844 0 1064800 -389.44844 -389.44844 -0.035730804 0.070860462 -0.088931811 -0.089121062 -389.44844 0 1064900 -389.44844 -389.44844 -0.0055863131 -0.0082179995 0.011992023 -0.020532963 -389.44844 0 1065000 -389.44844 -389.44844 0.002798516 0.0038714833 -0.0075157386 0.012039803 -389.44844 0 1065100 -389.44844 -389.44844 -0.0010624206 -0.00028411632 0.0020266747 -0.0049298202 -389.44844 0 1065200 -389.44844 -389.44844 5.877124e-05 -0.00019564879 0.00025843461 0.0001135279 -389.44844 0 1065300 -389.44844 -389.44844 1.1946118e-08 1.2481188e-07 7.6075792e-08 -1.6504932e-07 -389.44844 0 1065313 -389.44844 -389.44844 -1.0928421e-06 -6.5226522e-07 -1.7214723e-06 -9.0478884e-07 -389.44844 0 Loop time of 0.519413 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448275391 -389.44844073 -389.44844073 Force two-norm initial, final = 0.136552 3.30443e-09 Force max component initial, final = 0.128027 2.04567e-09 Final line search alpha, max atom move = 1 2.04567e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43993 | 0.43993 | 0.43993 | 0.0 | 84.70 Neigh | 0.011491 | 0.011491 | 0.011491 | 0.0 | 2.21 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 3.13 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.13 Other | | 0.05096 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1065313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065313 -389.45551 -389.45551 -0.70858558 -7.3075499 1.8098183 3.3719749 -389.45551 0 1065400 -389.45552 -389.45552 0.0014545917 0.0019706157 -0.0043849195 0.0067780789 -389.45552 0 1065411 -389.45552 -389.45552 -0.068111243 -0.043616251 -0.076071708 -0.084645769 -389.45552 0 Loop time of 0.0671849 on 1 procs for 98 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 = -389.455511392 -389.455517282 -389.455517282 Force two-norm initial, final = 0.0134042 0.000145042 Force max component initial, final = 0.00868434 0.000100593 Final line search alpha, max atom move = 1 0.000100593 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057337 | 0.057337 | 0.057337 | 0.0 | 85.34 Neigh | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.90 Comm | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 3.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.11 Other | | 0.00702 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065411 -389.44788 -389.44788 -108.80766 -82.998663 -23.397607 -220.02672 -389.44788 0 1065500 -389.44822 -389.44822 -6.6945883 -12.149871 -15.343908 7.4100134 -389.44822 0 1065600 -389.44823 -389.44823 -0.35396074 -0.32437593 -0.41479074 -0.32271555 -389.44823 0 1065700 -389.44823 -389.44823 -0.0002868842 0.0046394932 4.1976472e-05 -0.0055421223 -389.44823 0 1065800 -389.44823 -389.44823 0.00028039159 0.00029156367 0.00032018898 0.00022942211 -389.44823 0 1065900 -389.44823 -389.44823 -5.2610402e-09 -5.753836e-09 -4.0866228e-09 -5.9426618e-09 -389.44823 0 1066000 -389.44823 -389.44823 -1.1128296e-08 -1.5457936e-08 -2.5843556e-09 -1.5342595e-08 -389.44823 0 1066084 -389.44823 -389.44823 -2.0886865e-09 -1.9646286e-09 -2.1833087e-09 -2.1181223e-09 -389.44823 0 Loop time of 0.460177 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44787713 -389.448233027 -389.448233027 Force two-norm initial, final = 0.282074 6.02504e-12 Force max component initial, final = 0.26148 2.59394e-12 Final line search alpha, max atom move = 1 2.59394e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37565 | 0.37565 | 0.37565 | 0.0 | 81.63 Neigh | 0.024577 | 0.024577 | 0.024577 | 0.0 | 5.34 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 3.26 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.04426 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1066084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066084 -389.42043 -389.42043 -150.12104 -148.97927 -37.756653 -263.6272 -389.42043 0 1066100 -389.42069 -389.42069 -10.990636 -6.8781121 4.6055127 -30.69931 -389.42069 0 1066200 -389.42082 -389.42082 2.4319228 3.7708519 1.1769004 2.3480163 -389.42082 0 1066300 -389.42082 -389.42082 1.1786459 0.075366339 0.30950069 3.1510708 -389.42082 0 1066400 -389.42082 -389.42082 0.95473737 0.26669132 1.8195943 0.77792649 -389.42082 0 1066500 -389.42082 -389.42082 -0.019514041 -0.0019780091 0.028865524 -0.085429637 -389.42082 0 1066600 -389.42082 -389.42082 -0.00011123207 0.0001011019 -0.00064807313 0.00021327503 -389.42082 0 1066700 -389.42082 -389.42082 -0.00018314668 -0.00037670818 -0.00012609876 -4.6633094e-05 -389.42082 0 1066800 -389.42082 -389.42082 2.5180116e-07 2.6606554e-07 4.0255578e-07 8.6782172e-08 -389.42082 0 1066900 -389.42082 -389.42082 1.014475e-07 1.3414615e-07 1.1303252e-07 5.7163834e-08 -389.42082 0 1067000 -389.42082 -389.42082 1.3230592e-10 -1.5850103e-09 5.8320178e-11 1.9236079e-09 -389.42082 0 1067036 -389.42082 -389.42082 6.7405047e-09 6.615815e-09 8.0849385e-09 5.5207608e-09 -389.42082 0 Loop time of 0.631211 on 1 procs for 952 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 = -389.420426985 -389.420822227 -389.420822227 Force two-norm initial, final = 0.364018 1.41789e-11 Force max component initial, final = 0.313231 9.60325e-12 Final line search alpha, max atom move = 1 9.60325e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53122 | 0.53122 | 0.53122 | 0.0 | 84.16 Neigh | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.68 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 3.16 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.13 Other | | 0.06211 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1067036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067036 -389.36474 -389.36474 -7.0666536 -77.932328 -36.278315 93.010683 -389.36474 0 1067100 -389.36549 -389.36549 3.5642622 5.1131306 2.5126734 3.0669826 -389.36549 0 1067200 -389.36549 -389.36549 -0.1572002 -0.4295243 0.13349541 -0.17557173 -389.36549 0 1067300 -389.36549 -389.36549 -0.21664395 -0.12594116 -0.39756137 -0.12642931 -389.36549 0 1067400 -389.36549 -389.36549 0.45962042 0.72999168 0.40378088 0.2450887 -389.36549 0 1067500 -389.36549 -389.36549 0.0014424847 0.0060195468 -0.018246138 0.016554045 -389.36549 0 1067522 -389.36549 -389.36549 -0.00078663025 -0.0021450677 -0.0015333202 0.0013184972 -389.36549 0 Loop time of 0.310477 on 1 procs for 486 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 = -389.364737572 -389.365491449 -389.365491449 Force two-norm initial, final = 0.185768 3.8376e-06 Force max component initial, final = 0.110486 2.5485e-06 Final line search alpha, max atom move = 1 2.5485e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2637 | 0.2637 | 0.2637 | 0.0 | 84.93 Neigh | 0.0062752 | 0.0062752 | 0.0062752 | 0.0 | 2.02 Comm | 0.0096936 | 0.0096936 | 0.0096936 | 0.0 | 3.12 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.13 Other | | 0.03034 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1067522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067522 -389.2798 -389.2798 147.05353 25.240756 -2.4185551 418.3384 -389.2798 0 1067600 -389.28295 -389.28295 -5.3867861 -6.6660689 -3.7237975 -5.7704919 -389.28295 0 1067700 -389.28302 -389.28302 -0.14622487 -0.47032982 0.13975877 -0.10810357 -389.28302 0 1067800 -389.28302 -389.28302 0.27523204 0.090540135 0.76032758 -0.025171584 -389.28302 0 1067900 -389.28302 -389.28302 -0.0053195403 0.004249614 -0.014495886 -0.0057123489 -389.28302 0 1068000 -389.28302 -389.28302 0.00022984753 -0.0010284315 0.0052066614 -0.0034886873 -389.28302 0 1068100 -389.28302 -389.28302 4.0644278e-06 7.6765736e-07 3.4381255e-05 -2.2955629e-05 -389.28302 0 1068200 -389.28302 -389.28302 5.2496519e-08 2.1434995e-08 2.6594116e-07 -1.2988659e-07 -389.28302 0 1068236 -389.28302 -389.28302 -7.8012487e-08 8.9193174e-08 -1.0778641e-07 -2.1544422e-07 -389.28302 0 Loop time of 0.439391 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 = -389.279800259 -389.283018806 -389.283018806 Force two-norm initial, final = 0.539977 3.26373e-10 Force max component initial, final = 0.496944 2.55886e-10 Final line search alpha, max atom move = 1 2.55886e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36825 | 0.36825 | 0.36825 | 0.0 | 83.81 Neigh | 0.01529 | 0.01529 | 0.01529 | 0.0 | 3.48 Comm | 0.013681 | 0.013681 | 0.013681 | 0.0 | 3.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.12 Other | | 0.04152 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1068236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068236 -389.17579 -389.17579 292.7993 151.61819 54.219744 672.55997 -389.17579 0 1068300 -389.18212 -389.18212 -36.250159 -28.211235 -23.573338 -56.965904 -389.18212 0 1068400 -389.18229 -389.18229 0.067564206 1.4866785 2.2561089 -3.5400947 -389.18229 0 1068500 -389.1823 -389.1823 -0.58158904 -0.74065121 -0.58183186 -0.42228406 -389.1823 0 1068600 -389.1823 -389.1823 -0.031512601 -0.033867045 -0.034190279 -0.026480479 -389.1823 0 1068700 -389.1823 -389.1823 -0.0024339013 0.0043827615 -0.0055318147 -0.0061526507 -389.1823 0 1068800 -389.1823 -389.1823 -6.1048147e-05 -5.4141325e-05 -5.8338822e-05 -7.0664294e-05 -389.1823 0 1068900 -389.1823 -389.1823 7.1604467e-07 7.3248935e-07 1.1224052e-06 2.932395e-07 -389.1823 0 1069000 -389.1823 -389.1823 3.4606704e-08 5.2542041e-08 1.7716125e-08 3.3561945e-08 -389.1823 0 1069061 -389.1823 -389.1823 -5.2465852e-09 -1.0883455e-08 -1.5163015e-08 1.0306714e-08 -389.1823 0 Loop time of 0.55676 on 1 procs for 825 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 = -389.175791023 -389.18229849 -389.18229849 Force two-norm initial, final = 0.870624 2.54828e-11 Force max component initial, final = 0.799112 1.80231e-11 Final line search alpha, max atom move = 1 1.80231e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44521 | 0.44521 | 0.44521 | 0.0 | 79.97 Neigh | 0.040979 | 0.040979 | 0.040979 | 0.0 | 7.36 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 3.33 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.12 Other | | 0.0512 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 134 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069061 -389.06519 -389.06519 375.57851 211.14036 95.974514 819.62065 -389.06519 0 1069100 -389.07358 -389.07358 -27.546571 65.441184 -98.696791 -49.384105 -389.07358 0 1069200 -389.07409 -389.07409 -1.0879744 1.5180591 -12.004243 7.2222605 -389.07409 0 1069300 -389.07412 -389.07412 0.71122377 2.5014181 0.71025143 -1.0779983 -389.07412 0 1069400 -389.07412 -389.07412 0.223442 0.39048206 0.2384746 0.041369348 -389.07412 0 1069500 -389.07412 -389.07412 -0.11299229 -0.013314561 -0.14067722 -0.18498509 -389.07412 0 1069600 -389.07412 -389.07412 -0.00075782443 0.0012435943 0.0020255216 -0.0055425892 -389.07412 0 1069601 -389.07412 -389.07412 0.0071071874 0.0028057212 0.013027709 0.0054881318 -389.07412 0 Loop time of 0.357732 on 1 procs for 540 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 = -389.065190424 -389.0741224 -389.0741224 Force two-norm initial, final = 1.06351 1.74179e-05 Force max component initial, final = 0.974291 1.54939e-05 Final line search alpha, max atom move = 1 1.54939e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28739 | 0.28739 | 0.28739 | 0.0 | 80.34 Neigh | 0.024585 | 0.024585 | 0.024585 | 0.0 | 6.87 Comm | 0.011928 | 0.011928 | 0.011928 | 0.0 | 3.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03329 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14355 ave 14355 max 14355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14355 Ave neighs/atom = 123.75 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069601 -388.95352 -388.95352 375.61705 225.6131 90.436975 810.80108 -388.95352 0 1069700 -388.962 -388.962 -2.433988 -0.20888354 -6.8802567 -0.21282377 -388.962 0 1069800 -388.96203 -388.96203 -1.0021061 -0.45480939 0.4045282 -2.956037 -388.96203 0 1069900 -388.96203 -388.96203 -0.41992566 -0.34776269 -0.19057839 -0.72143591 -388.96203 0 1070000 -388.96203 -388.96203 0.063449073 0.063398031 0.068168436 0.058780753 -388.96203 0 1070100 -388.96203 -388.96203 -0.013804418 -0.011234356 -0.018768415 -0.011410482 -388.96203 0 1070200 -388.96203 -388.96203 0.00018166052 0.00080253701 -0.00092805473 0.0006704993 -388.96203 0 1070300 -388.96203 -388.96203 1.1383623e-06 2.6513327e-06 8.8715326e-07 -1.2339922e-07 -388.96203 0 1070304 -388.96203 -388.96203 -2.2787551e-07 -1.2910837e-05 2.0304498e-05 -8.0772875e-06 -388.96203 0 Loop time of 0.473608 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95351965 -388.962030148 -388.962030148 Force two-norm initial, final = 1.05971 3.03436e-08 Force max component initial, final = 0.964383 2.41618e-08 Final line search alpha, max atom move = 1 2.41618e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37903 | 0.37903 | 0.37903 | 0.0 | 80.03 Neigh | 0.032696 | 0.032696 | 0.032696 | 0.0 | 6.90 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 3.36 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.12 Other | | 0.04527 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 1070304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070304 -388.8439 -388.8439 494.92785 387.21773 177.55752 920.0083 -388.8439 0 1070400 -388.85479 -388.85479 3.2413241 1.1308915 -24.545836 33.138917 -388.85479 0 1070500 -388.8549 -388.8549 1.9612265 3.067456 0.83772766 1.9784958 -388.8549 0 1070600 -388.8549 -388.8549 -0.38264032 -0.55422678 0.24444922 -0.8381434 -388.8549 0 1070700 -388.8549 -388.8549 0.4023854 0.61536779 0.23552723 0.35626117 -388.8549 0 1070800 -388.8549 -388.8549 0.042818081 -0.027994291 0.11806276 0.03838578 -388.8549 0 1070900 -388.8549 -388.8549 0.025164159 0.061456306 -0.041021138 0.05505731 -388.8549 0 1071000 -388.8549 -388.8549 0.0054721628 0.0040641124 0.0072885365 0.0050638395 -388.8549 0 1071012 -388.8549 -388.8549 0.0023154088 0.0021873594 0.0029484109 0.0018104562 -388.8549 0 Loop time of 0.477664 on 1 procs for 708 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 = -388.843901772 -388.854899177 -388.854899177 Force two-norm initial, final = 1.25758 5.94575e-06 Force max component initial, final = 1.09486 3.51111e-06 Final line search alpha, max atom move = 1 3.51111e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38153 | 0.38153 | 0.38153 | 0.0 | 79.87 Neigh | 0.03455 | 0.03455 | 0.03455 | 0.0 | 7.23 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 3.36 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.12 Other | | 0.04484 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071012 -388.74808 -388.74808 451.11389 308.68428 163.33689 881.32051 -388.74808 0 1071100 -388.75948 -388.75948 -52.778767 -33.128783 -29.867428 -95.34009 -388.75948 0 1071200 -388.75973 -388.75973 -1.014715 1.6756463 -2.1840054 -2.5357861 -388.75973 0 1071300 -388.75973 -388.75973 -0.76553114 -0.89185071 -0.47177417 -0.93296855 -388.75973 0 1071400 -388.75973 -388.75973 -0.0040516301 -0.11405543 0.024834183 0.077066358 -388.75973 0 1071500 -388.75973 -388.75973 0.010438063 0.0033167617 0.0054759948 0.022521431 -388.75973 0 1071600 -388.75973 -388.75973 0.00024886177 0.00025304919 0.0002641524 0.00022938373 -388.75973 0 1071602 -388.75973 -388.75973 -5.1251286e-05 -0.00035093852 -0.00033089994 0.0005280846 -388.75973 0 Loop time of 0.407265 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.748084266 -388.759729244 -388.759729244 Force two-norm initial, final = 1.17575 8.59034e-07 Force max component initial, final = 1.04962 6.28936e-07 Final line search alpha, max atom move = 1 6.28936e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32413 | 0.32413 | 0.32413 | 0.0 | 79.59 Neigh | 0.030562 | 0.030562 | 0.030562 | 0.0 | 7.50 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 3.32 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.13 Other | | 0.03842 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 84 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 : 1071602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071602 -388.77878 -388.77878 5.0726571 38.576904 38.458811 -61.817744 -388.77878 0 1071700 -388.77897 -388.77897 -0.34734496 -0.29974286 -0.36588431 -0.37640772 -388.77897 0 1071800 -388.77897 -388.77897 0.016123277 0.022459377 0.050266484 -0.024356029 -388.77897 0 1071900 -388.77897 -388.77897 -0.0011775258 -0.0023871127 -0.0038676328 0.0027221682 -388.77897 0 1072000 -388.77897 -388.77897 -0.00032844504 0.0022465328 -0.0019678012 -0.0012640667 -388.77897 0 1072100 -388.77897 -388.77897 -3.7653073e-07 -1.3865322e-05 2.3327383e-06 1.0402992e-05 -388.77897 0 1072124 -388.77897 -388.77897 5.0493028e-09 3.8844619e-08 -2.4413161e-08 7.164507e-10 -388.77897 0 Loop time of 0.343667 on 1 procs for 522 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 = -388.778783783 -388.778968029 -388.778968029 Force two-norm initial, final = 0.105944 5.6246e-10 Force max component initial, final = 0.0736875 1.47552e-10 Final line search alpha, max atom move = 1 1.47552e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29114 | 0.29114 | 0.29114 | 0.0 | 84.72 Neigh | 0.0071099 | 0.0071099 | 0.0071099 | 0.0 | 2.07 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 3.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.12 Other | | 0.0341 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1072124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072124 -388.69212 -388.69212 405.12525 335.86041 129.56225 749.95308 -388.69212 0 1072200 -388.70212 -388.70212 -11.665363 -39.291382 -27.374724 31.670018 -388.70212 0 1072300 -388.70298 -388.70298 0.82439431 4.8267885 -3.9820068 1.6284012 -388.70298 0 1072400 -388.703 -388.703 -0.25103316 -0.30899984 -0.19874271 -0.24535693 -388.703 0 1072500 -388.703 -388.703 1.0582144 0.95138327 1.4015192 0.82174092 -388.703 0 1072600 -388.703 -388.703 -0.073371715 -0.11437629 0.045563261 -0.15130211 -388.703 0 1072700 -388.703 -388.703 -0.042477295 0.033050027 -0.07872134 -0.081760573 -388.703 0 1072800 -388.703 -388.703 -0.045345751 -0.043303797 -0.013682845 -0.07905061 -388.703 0 1072900 -388.703 -388.703 0.00022420047 -0.0003227798 -1.8196658e-05 0.0010135779 -388.703 0 1073000 -388.703 -388.703 3.8673045e-05 -3.3542596e-05 -5.7751133e-05 0.00020731286 -388.703 0 1073041 -388.703 -388.703 -1.9911071e-06 -2.1402739e-06 -2.0962938e-06 -1.7367536e-06 -388.703 0 Loop time of 0.604853 on 1 procs for 917 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 = -388.692122128 -388.702998637 -388.702998637 Force two-norm initial, final = 1.03025 4.44803e-09 Force max component initial, final = 0.893903 2.55359e-09 Final line search alpha, max atom move = 1 2.55359e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47727 | 0.47727 | 0.47727 | 0.0 | 78.91 Neigh | 0.051606 | 0.051606 | 0.051606 | 0.0 | 8.53 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 3.38 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.05464 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 171 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 : 1073041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073041 -388.63832 -388.63832 333.82057 331.63095 103.37462 566.45613 -388.63832 0 1073100 -388.64881 -388.64881 29.474813 27.35009 31.703627 29.370722 -388.64881 0 1073200 -388.65046 -388.65046 2.3654059 2.3239112 2.467239 2.3050675 -388.65046 0 1073300 -388.65049 -388.65049 -1.6631993 -0.89338938 -0.92333207 -3.1728764 -388.65049 0 1073400 -388.65049 -388.65049 1.1149663 1.0828466 1.3388404 0.92321186 -388.65049 0 1073500 -388.65049 -388.65049 -0.23836727 -0.24325948 -0.12139472 -0.35044761 -388.65049 0 1073600 -388.65049 -388.65049 0.00086164748 0.0061019799 -0.022841861 0.019324824 -388.65049 0 1073700 -388.65049 -388.65049 -7.8421924e-06 6.807725e-05 -0.00010619425 1.4590422e-05 -388.65049 0 1073746 -388.65049 -388.65049 8.2859692e-08 -1.4759399e-07 1.9240169e-07 2.0377137e-07 -388.65049 0 Loop time of 0.467765 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.638315178 -388.650491213 -388.650491213 Force two-norm initial, final = 0.824466 2.92879e-08 Force max component initial, final = 0.675861 7.07988e-09 Final line search alpha, max atom move = 0.5 3.53994e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37013 | 0.37013 | 0.37013 | 0.0 | 79.13 Neigh | 0.037842 | 0.037842 | 0.037842 | 0.0 | 8.09 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.39 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.04328 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073746 -388.61006 -388.61006 258.58163 298.53168 70.11852 407.09471 -388.61006 0 1073800 -388.61678 -388.61678 -76.300813 -122.85222 -70.38282 -35.667403 -388.61678 0 1073900 -388.61769 -388.61769 10.032097 36.505541 -4.986872 -1.422377 -388.61769 0 1074000 -388.61773 -388.61773 3.9861118 3.3946197 5.3287992 3.2349164 -388.61773 0 1074100 -388.61773 -388.61773 0.27757196 0.35209191 0.29161685 0.18900711 -388.61773 0 1074200 -388.61773 -388.61773 -0.0097870213 -0.0097720618 -0.010053342 -0.0095356598 -388.61773 0 1074300 -388.61773 -388.61773 -0.00016712044 -0.00017350257 -0.00018109715 -0.00014676161 -388.61773 0 1074400 -388.61773 -388.61773 -1.7719772e-07 4.92492e-08 -6.0858635e-07 2.7743979e-08 -388.61773 0 1074500 -388.61773 -388.61773 3.6000688e-07 4.4615003e-07 3.1407286e-07 3.1979775e-07 -388.61773 0 1074580 -388.61773 -388.61773 -3.5547662e-09 -4.6221436e-10 -2.3010108e-09 -7.9010735e-09 -388.61773 0 Loop time of 0.535112 on 1 procs for 834 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 = -388.610059456 -388.617733517 -388.617733517 Force two-norm initial, final = 0.633071 1.13186e-11 Force max component initial, final = 0.486344 9.43791e-12 Final line search alpha, max atom move = 1 9.43791e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43236 | 0.43236 | 0.43236 | 0.0 | 80.80 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 6.39 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 3.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.05004 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074580 -388.59708 -388.59708 339.4266 422.92867 96.084166 499.26696 -388.59708 0 1074600 -388.60281 -388.60281 255.59207 259.27078 499.06715 8.4382627 -388.60281 0 1074700 -388.61591 -388.61591 12.844504 12.126277 12.011372 14.395862 -388.61591 0 1074800 -388.61726 -388.61726 -2.9783951 -4.86666 -1.5880534 -2.4804719 -388.61726 0 1074900 -388.6173 -388.6173 0.99937069 1.112409 0.77045422 1.1152489 -388.6173 0 1075000 -388.61731 -388.61731 -0.2451303 -0.29644854 -0.2283346 -0.21060775 -388.61731 0 1075100 -388.61731 -388.61731 -0.083081074 -0.070851365 -0.098468591 -0.079923266 -388.61731 0 1075200 -388.61731 -388.61731 -0.039514476 -0.018513889 -0.071295046 -0.028734493 -388.61731 0 1075300 -388.61731 -388.61731 0.0014130121 -0.024493396 0.018416735 0.010315697 -388.61731 0 1075340 -388.61731 -388.61731 0.00034041832 0.00035567647 0.00058394009 8.1638396e-05 -388.61731 0 Loop time of 0.524441 on 1 procs for 760 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 = -388.597084224 -388.617308564 -388.617308564 Force two-norm initial, final = 0.807281 1.3515e-06 Force max component initial, final = 0.597078 7.00596e-07 Final line search alpha, max atom move = 1 7.00596e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39799 | 0.39799 | 0.39799 | 0.0 | 75.89 Neigh | 0.060364 | 0.060364 | 0.060364 | 0.0 | 11.51 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 3.61 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.04639 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 180 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 : 1075340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075340 -388.63009 -388.63009 216.57779 205.69895 148.56569 295.46873 -388.63009 0 1075400 -388.63206 -388.63206 7.6812091 16.093172 -9.3935679 16.344023 -388.63206 0 1075500 -388.63223 -388.63223 1.4750423 -0.13578506 10.107241 -5.5463293 -388.63223 0 1075600 -388.63223 -388.63223 0.39321272 0.52737818 0.34673726 0.30552271 -388.63223 0 1075700 -388.63223 -388.63223 -0.027809305 -0.02873422 -0.031454179 -0.023239517 -388.63223 0 1075800 -388.63223 -388.63223 -3.2174145e-06 -1.2392627e-05 -8.5844186e-06 1.1324802e-05 -388.63223 0 1075830 -388.63223 -388.63223 -3.7525757e-06 -5.1356773e-05 -5.3295346e-05 9.3394392e-05 -388.63223 0 Loop time of 0.323909 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 = -388.630085769 -388.632232968 -388.632232968 Force two-norm initial, final = 0.474439 1.4329e-07 Force max component initial, final = 0.354315 1.12018e-07 Final line search alpha, max atom move = 1 1.12018e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25605 | 0.25605 | 0.25605 | 0.0 | 79.05 Neigh | 0.026458 | 0.026458 | 0.026458 | 0.0 | 8.17 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 3.42 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.12 Other | | 0.02987 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1075830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075830 -388.6418 -388.6418 98.109047 106.99991 49.203347 138.12389 -388.6418 0 1075900 -388.64217 -388.64217 -0.90485773 -1.4409269 -0.92838574 -0.3452605 -388.64217 0 1076000 -388.64218 -388.64218 -0.24696087 0.13006778 0.2207362 -1.0916866 -388.64218 0 1076100 -388.64218 -388.64218 -0.38014711 0.21896793 -0.92893933 -0.43046994 -388.64218 0 1076200 -388.64218 -388.64218 -0.89956115 -0.68300464 -0.9405161 -1.0751627 -388.64218 0 1076300 -388.64218 -388.64218 -0.048568138 0.0029745626 -0.0032888478 -0.14539013 -388.64218 0 1076400 -388.64218 -388.64218 -0.00018391072 -0.00043933723 -0.00033530869 0.00022291378 -388.64218 0 1076469 -388.64218 -388.64218 0.00047526118 0.00076710527 0.00060883678 4.9841467e-05 -388.64218 0 Loop time of 0.406756 on 1 procs for 639 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 = -388.641796884 -388.642184299 -388.642184299 Force two-norm initial, final = 0.221085 1.18848e-06 Force max component initial, final = 0.16574 9.20638e-07 Final line search alpha, max atom move = 1 9.20638e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3358 | 0.3358 | 0.3358 | 0.0 | 82.56 Neigh | 0.017134 | 0.017134 | 0.017134 | 0.0 | 4.21 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.03993 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1076469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076469 -388.64217 -388.64217 -0.10556251 -0.12964828 -0.030413898 -0.15662535 -388.64217 0 1076500 -388.64217 -388.64217 0.00046062446 -0.010365149 -0.016741327 0.028488349 -388.64217 0 1076600 -388.64217 -388.64217 0.00027927465 0.00034942969 0.00020544404 0.0002829502 -388.64217 0 1076700 -388.64217 -388.64217 6.0137332e-06 7.8242371e-06 6.5836042e-06 3.6333584e-06 -388.64217 0 1076800 -388.64217 -388.64217 1.8176084e-08 -1.345595e-10 3.2253003e-08 2.2409809e-08 -388.64217 0 1076825 -388.64217 -388.64217 -1.1059646e-08 -1.4945699e-08 -8.244257e-09 -9.9889807e-09 -388.64217 0 Loop time of 0.223322 on 1 procs for 356 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642170646 -388.642170646 -388.642170646 Force two-norm initial, final = 0.000250384 2.4542e-11 Force max component initial, final = 0.000187987 1.79383e-11 Final line search alpha, max atom move = 1 1.79383e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19328 | 0.19328 | 0.19328 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069582 | 0.0069582 | 0.0069582 | 0.0 | 3.12 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.14 Other | | 0.0227 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1076825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076825 -388.63187 -388.63187 -78.936569 -95.994045 -24.311824 -116.50384 -388.63187 0 1076900 -388.63216 -388.63216 3.7605678 1.1881068 0.49784227 9.5957543 -388.63216 0 1077000 -388.63218 -388.63218 2.0005052 -2.7952946 4.837688 3.9591222 -388.63218 0 1077100 -388.6322 -388.6322 0.53922522 0.3052584 0.42274161 0.88967565 -388.6322 0 1077200 -388.6322 -388.6322 0.020345408 0.1236703 -0.048154184 -0.014479889 -388.6322 0 1077300 -388.6322 -388.6322 0.0011471823 0.012998248 0.040770113 -0.050326814 -388.6322 0 1077400 -388.6322 -388.6322 5.1004086e-05 0.00075463857 0.001226182 -0.0018278083 -388.6322 0 1077500 -388.6322 -388.6322 3.1747137e-06 -6.1337681e-07 2.4938319e-06 7.643686e-06 -388.6322 0 1077600 -388.6322 -388.6322 2.0058274e-10 -1.5291507e-08 -9.9620285e-10 1.6889458e-08 -388.6322 0 1077680 -388.6322 -388.6322 -5.4376545e-09 -1.0469825e-08 -3.7853765e-09 -2.0577621e-09 -388.6322 0 Loop time of 0.531674 on 1 procs for 855 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 = -388.631872481 -388.632199079 -388.632199079 Force two-norm initial, final = 0.186222 1.81167e-11 Force max component initial, final = 0.139832 1.2564e-11 Final line search alpha, max atom move = 1 1.2564e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44487 | 0.44487 | 0.44487 | 0.0 | 83.67 Neigh | 0.017498 | 0.017498 | 0.017498 | 0.0 | 3.29 Comm | 0.016978 | 0.016978 | 0.016978 | 0.0 | 3.19 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.05153 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1077680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077680 -388.61522 -388.61522 -214.38724 -207.60611 -151.98757 -283.56805 -388.61522 0 1077700 -388.61665 -388.61665 43.155557 63.047223 -150.21475 216.63419 -388.61665 0 1077800 -388.61729 -388.61729 -0.17455898 -1.9221921 -1.4302205 2.8287356 -388.61729 0 1077900 -388.61733 -388.61733 -2.851915 5.8193601 -14.929886 0.55478093 -388.61733 0 1078000 -388.61733 -388.61733 -0.026829822 -0.50688305 0.30319761 0.12319597 -388.61733 0 1078100 -388.61733 -388.61733 -0.012068524 0.033677689 -0.19630105 0.12641779 -388.61733 0 1078200 -388.61733 -388.61733 0.00013908141 6.3405627e-05 0.00026056211 9.3276506e-05 -388.61733 0 1078300 -388.61733 -388.61733 4.405832e-06 9.1445219e-06 -1.5249335e-05 1.9322309e-05 -388.61733 0 1078400 -388.61733 -388.61733 4.8193207e-07 5.1572362e-07 4.9637845e-07 4.3369414e-07 -388.61733 0 1078500 -388.61733 -388.61733 -1.2248003e-07 -1.730451e-07 -8.4218478e-08 -1.1017651e-07 -388.61733 0 1078600 -388.61733 -388.61733 1.6553418e-08 1.4656513e-08 1.6573844e-08 1.8429897e-08 -388.61733 0 1078700 -388.61733 -388.61733 4.4189563e-10 7.3255597e-10 1.2593224e-09 -6.6619147e-10 -388.61733 0 1078724 -388.61733 -388.61733 1.1983942e-10 6.2945574e-10 -2.3525686e-09 2.0826311e-09 -388.61733 0 Loop time of 0.658546 on 1 procs for 1044 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615216989 -388.617331429 -388.617331429 Force two-norm initial, final = 0.466054 3.92232e-12 Force max component initial, final = 0.340263 2.82086e-12 Final line search alpha, max atom move = 1 2.82086e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55198 | 0.55198 | 0.55198 | 0.0 | 83.82 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 3.28 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 3.12 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.13 Other | | 0.06338 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078724 -388.6034 -388.6034 -400.81767 -494.06819 -145.55169 -562.83312 -388.6034 0 1078800 -388.61625 -388.61625 -21.901518 -7.1818282 -9.7860927 -48.736632 -388.61625 0 1078900 -388.61878 -388.61878 -2.329922 -0.39545509 -6.3097625 -0.28454843 -388.61878 0 1079000 -388.61881 -388.61881 -1.6891985 -2.5925547 -2.3841825 -0.090858362 -388.61881 0 1079100 -388.61881 -388.61881 -0.12106519 -0.0044935685 -0.35511866 -0.0035833293 -388.61881 0 1079200 -388.61881 -388.61881 -0.8457457 -1.0125701 -1.1527313 -0.3719357 -388.61881 0 1079300 -388.61881 -388.61881 -0.42989566 -0.1384677 -0.47746262 -0.67375667 -388.61881 0 1079400 -388.61881 -388.61881 -0.33857122 -0.39097164 -0.32384551 -0.30089652 -388.61881 0 1079500 -388.61881 -388.61881 -0.022351498 0.01794427 0.12933192 -0.21433068 -388.61881 0 1079600 -388.61881 -388.61881 -2.4952724e-05 -7.1721703e-06 -5.5741874e-05 -1.1944126e-05 -388.61881 0 1079700 -388.61881 -388.61881 -1.6970971e-07 -7.3151607e-08 -4.2154514e-07 -1.4432399e-08 -388.61881 0 1079722 -388.61881 -388.61881 -5.8105238e-06 -5.7256006e-06 -6.6791641e-06 -5.0268066e-06 -388.61881 0 Loop time of 0.656659 on 1 procs for 998 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 = -388.603402095 -388.618807608 -388.618807608 Force two-norm initial, final = 0.925884 1.22957e-08 Force max component initial, final = 0.674814 7.988e-09 Final line search alpha, max atom move = 1 7.988e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52725 | 0.52725 | 0.52725 | 0.0 | 80.29 Neigh | 0.046807 | 0.046807 | 0.046807 | 0.0 | 7.13 Comm | 0.02166 | 0.02166 | 0.02166 | 0.0 | 3.30 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.06 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 153 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 : 1079722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079722 -388.63656 -388.63656 -373.92665 -373.57661 -106.2113 -641.99205 -388.63656 0 1079800 -388.64927 -388.64927 -35.243903 -28.559224 -40.95211 -36.220374 -388.64927 0 1079900 -388.65037 -388.65037 2.8458541 18.836085 -10.858078 0.55955444 -388.65037 0 1080000 -388.65044 -388.65044 1.2000782 0.6199832 1.6783535 1.3018979 -388.65044 0 1080100 -388.65044 -388.65044 0.091934515 0.22893446 0.050992764 -0.0041236824 -388.65044 0 1080200 -388.65044 -388.65044 -0.01351088 0.010198918 -0.015455454 -0.035276103 -388.65044 0 1080300 -388.65044 -388.65044 0.003151522 0.0033468054 0.0029480471 0.0031597134 -388.65044 0 1080400 -388.65044 -388.65044 8.5174877e-07 3.5152591e-06 -3.9821619e-06 3.022149e-06 -388.65044 0 1080421 -388.65044 -388.65044 1.6349337e-06 -2.4110976e-06 4.7971239e-06 2.5187747e-06 -388.65044 0 Loop time of 0.500007 on 1 procs for 699 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 = -388.636561866 -388.65044461 -388.65044461 Force two-norm initial, final = 0.915204 7.87773e-09 Force max component initial, final = 0.768036 5.72944e-09 Final line search alpha, max atom move = 1 5.72944e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38226 | 0.38226 | 0.38226 | 0.0 | 76.45 Neigh | 0.054826 | 0.054826 | 0.054826 | 0.0 | 10.97 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.51 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04465 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080421 -388.69212 -388.69212 -374.85121 -330.60864 -102.45829 -691.4867 -388.69212 0 1080500 -388.70376 -388.70376 -31.854836 -44.272654 -62.918114 11.62626 -388.70376 0 1080600 -388.70429 -388.70429 -8.8245593 -3.3626748 -17.246782 -5.8642207 -388.70429 0 1080700 -388.70433 -388.70433 -1.3418141 -1.6031961 -0.98963162 -1.4326147 -388.70433 0 1080800 -388.70434 -388.70434 0.056104526 0.060154666 0.039388396 0.068770517 -388.70434 0 1080900 -388.70434 -388.70434 0.00035779112 0.0011376751 0.00016194132 -0.00022624306 -388.70434 0 1081000 -388.70434 -388.70434 -0.0017446128 -0.0017739499 -0.0026395694 -0.00082031901 -388.70434 0 1081100 -388.70434 -388.70434 7.2273181e-06 1.606509e-06 7.0961918e-06 1.2979254e-05 -388.70434 0 1081200 -388.70434 -388.70434 1.9864701e-09 -2.122415e-08 6.6359865e-08 -3.9176305e-08 -388.70434 0 1081300 -388.70434 -388.70434 -1.203379e-09 -5.0674761e-09 3.7249368e-09 -2.2675976e-09 -388.70434 0 1081368 -388.70434 -388.70434 8.231228e-10 9.3497636e-10 2.3298912e-09 -7.9549912e-10 -388.70434 0 Loop time of 0.621249 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692122659 -388.70433596 -388.70433596 Force two-norm initial, final = 0.947711 5.1561e-12 Force max component initial, final = 0.826099 2.77933e-12 Final line search alpha, max atom move = 1 2.77933e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50892 | 0.50892 | 0.50892 | 0.0 | 81.92 Neigh | 0.03257 | 0.03257 | 0.03257 | 0.0 | 5.24 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 3.24 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.13 Other | | 0.05867 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 99 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 : 1081368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081368 -388.77098 -388.77098 -300.60463 -301.86164 -113.94079 -486.01144 -388.77098 0 1081400 -388.77935 -388.77935 16.294117 16.403003 57.813686 -25.334338 -388.77935 0 1081500 -388.78051 -388.78051 -33.675592 -20.490307 -25.921558 -54.614912 -388.78051 0 1081600 -388.78054 -388.78054 -7.2041314 -9.981677 -6.7298386 -4.9008786 -388.78054 0 1081700 -388.78054 -388.78054 -0.34115564 -0.22535145 -0.57698377 -0.22113171 -388.78054 0 1081800 -388.78054 -388.78054 -0.30468873 -0.18614705 -0.3884337 -0.33948543 -388.78054 0 1081900 -388.78054 -388.78054 -0.047396791 -0.031521041 -0.10733858 -0.0033307575 -388.78054 0 1082000 -388.78054 -388.78054 -0.16102557 -0.19378882 -0.1155516 -0.1737363 -388.78054 0 1082100 -388.78054 -388.78054 0.043617765 0.054316967 0.045059511 0.031476818 -388.78054 0 1082200 -388.78054 -388.78054 0.0039877042 0.007900147 -0.0049169487 0.0089799143 -388.78054 0 1082218 -388.78054 -388.78054 0.0088536865 0.0098681887 0.0085736402 0.0081192305 -388.78054 0 Loop time of 0.569358 on 1 procs for 850 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 = -388.77097994 -388.780540609 -388.780540609 Force two-norm initial, final = 0.72974 1.83629e-05 Force max component initial, final = 0.579915 1.17642e-05 Final line search alpha, max atom move = 1 1.17642e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46483 | 0.46483 | 0.46483 | 0.0 | 81.64 Neigh | 0.031153 | 0.031153 | 0.031153 | 0.0 | 5.47 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 3.26 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.13 Other | | 0.05392 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1082218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082218 -388.86365 -388.86365 -345.18581 -267.83128 -208.44836 -559.27778 -388.86365 0 1082300 -388.87315 -388.87315 13.517457 10.684105 12.887167 16.9811 -388.87315 0 1082400 -388.87348 -388.87348 -2.9842829 -4.6829302 -3.416453 -0.85346543 -388.87348 0 1082500 -388.87348 -388.87348 -2.895725 -5.2015088 -1.7907917 -1.6948744 -388.87348 0 1082600 -388.87348 -388.87348 -0.10255477 -0.07727243 -0.11001354 -0.12037834 -388.87348 0 1082700 -388.87348 -388.87348 0.0034028525 -0.0024994724 0.012738563 -3.0532524e-05 -388.87348 0 1082800 -388.87348 -388.87348 0.0051485519 0.00047396391 0.0074650525 0.0075066393 -388.87348 0 1082900 -388.87348 -388.87348 0.0038297034 0.0035353465 0.0037265206 0.0042272432 -388.87348 0 1083000 -388.87348 -388.87348 1.0482589e-06 4.378681e-05 -4.7287724e-05 6.6456904e-06 -388.87348 0 1083100 -388.87348 -388.87348 -3.1184964e-07 1.5544022e-06 -8.9724955e-07 -1.5927016e-06 -388.87348 0 1083192 -388.87348 -388.87348 -2.2317486e-09 4.882661e-10 -4.3219134e-09 -2.8615984e-09 -388.87348 0 Loop time of 0.664797 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.863647765 -388.873481863 -388.873481863 Force two-norm initial, final = 0.820506 1.25641e-11 Force max component initial, final = 0.666709 5.14793e-12 Final line search alpha, max atom move = 1 5.14793e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53474 | 0.53474 | 0.53474 | 0.0 | 80.44 Neigh | 0.045114 | 0.045114 | 0.045114 | 0.0 | 6.79 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.29 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.12 Other | | 0.06215 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 139 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 : 1083192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083192 -388.97402 -388.97402 -523.35614 -403.02019 -221.64416 -945.40407 -388.97402 0 1083200 -388.98288 -388.98288 71.847949 65.114757 51.783521 98.645568 -388.98288 0 1083300 -388.99123 -388.99123 9.5815727 3.619862 4.9945797 20.130277 -388.99123 0 1083400 -388.99146 -388.99146 0.10549835 0.18023977 -0.92857817 1.0648335 -388.99146 0 1083500 -388.99147 -388.99147 -0.0054617513 -0.75060609 0.20924075 0.52498008 -388.99147 0 1083600 -388.99147 -388.99147 -0.003489532 0.093270505 -0.056625023 -0.047114078 -388.99147 0 1083700 -388.99147 -388.99147 -0.00087057938 -0.017924362 -0.004520834 0.019833457 -388.99147 0 1083800 -388.99147 -388.99147 0.004487 -0.00062443443 0.013736475 0.00034895939 -388.99147 0 1083900 -388.99147 -388.99147 0.00016814401 -0.0068192385 -0.00019772483 0.0075213954 -388.99147 0 1083921 -388.99147 -388.99147 -1.1300097e-05 1.5219567e-05 -3.2890816e-05 -1.6229041e-05 -388.99147 0 Loop time of 0.500708 on 1 procs for 729 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 = -388.974023012 -388.991466777 -388.991466777 Force two-norm initial, final = 1.29127 5.18673e-07 Force max component initial, final = 1.12595 1.07427e-07 Final line search alpha, max atom move = 1 1.07427e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39298 | 0.39298 | 0.39298 | 0.0 | 78.48 Neigh | 0.045506 | 0.045506 | 0.045506 | 0.0 | 9.09 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.38 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.04455 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 141 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 : 1083921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083921 -389.11303 -389.11303 -370.09088 -176.80983 -109.26439 -824.19842 -389.11303 0 1084000 -389.12334 -389.12334 -22.788152 -28.936907 12.364822 -51.792372 -389.12334 0 1084100 -389.12357 -389.12357 -7.8385041 -10.838477 -4.2285671 -8.448468 -389.12357 0 1084200 -389.12358 -389.12358 0.15847909 2.2012294 -1.5746018 -0.1511903 -389.12358 0 1084300 -389.12358 -389.12358 0.39572318 -0.16450697 0.92213933 0.42953717 -389.12358 0 1084400 -389.12358 -389.12358 0.62051634 -0.062837196 1.0471474 0.87723879 -389.12358 0 1084500 -389.12358 -389.12358 0.15876729 0.16730817 0.17272392 0.13626977 -389.12358 0 1084600 -389.12358 -389.12358 0.093829068 0.10471484 0.07643924 0.10033313 -389.12358 0 1084700 -389.12358 -389.12358 -0.028152056 -0.14089661 -0.068401454 0.12484189 -389.12358 0 1084800 -389.12358 -389.12358 0.066989027 0.041232561 0.078085553 0.081648966 -389.12358 0 1084900 -389.12358 -389.12358 -0.0042910307 0.0051120598 -0.011996218 -0.005988934 -389.12358 0 1085000 -389.12358 -389.12358 -0.00010512534 -0.00044424726 -0.00016629752 0.00029516877 -389.12358 0 1085011 -389.12358 -389.12358 0.0060491784 0.0056786954 0.006306132 0.0061627078 -389.12358 0 Loop time of 0.70125 on 1 procs for 1090 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 = -389.113027814 -389.123582744 -389.123582744 Force two-norm initial, final = 1.05784 1.31215e-05 Force max component initial, final = 0.980354 7.49574e-06 Final line search alpha, max atom move = 1 7.49574e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58872 | 0.58872 | 0.58872 | 0.0 | 83.95 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 3.22 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 3.15 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.12 Other | | 0.06683 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085011 -389.24501 -389.24501 -266.27785 -65.566247 -50.209753 -683.05754 -389.24501 0 1085100 -389.25273 -389.25273 19.167985 8.7463902 34.287679 14.469887 -389.25273 0 1085200 -389.25286 -389.25286 -2.6580168 0.41323003 -1.7460885 -6.6411919 -389.25286 0 1085300 -389.25286 -389.25286 -1.8059566 -0.78952872 -3.8240091 -0.80433201 -389.25286 0 1085400 -389.25286 -389.25286 -0.032743805 -0.06420349 -0.027000933 -0.0070269928 -389.25286 0 1085500 -389.25286 -389.25286 0.010319564 -0.078684961 0.084461279 0.025182375 -389.25286 0 1085600 -389.25286 -389.25286 0.00038592992 -0.0005015639 0.0059547981 -0.0042954444 -389.25286 0 1085700 -389.25286 -389.25286 0.00027500908 0.0022586787 0.00056633181 -0.0019999833 -389.25286 0 1085800 -389.25286 -389.25286 -2.7660507e-07 -5.8839925e-08 -5.0267084e-07 -2.6830443e-07 -389.25286 0 1085900 -389.25286 -389.25286 -4.5871744e-10 -9.406597e-10 -1.7497967e-09 1.3143041e-09 -389.25286 0 1085911 -389.25286 -389.25286 -9.8953883e-09 -5.8208442e-09 -1.1649012e-08 -1.2216308e-08 -389.25286 0 Loop time of 0.603709 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 = -389.245009629 -389.252859537 -389.252859537 Force two-norm initial, final = 0.867612 2.15415e-11 Force max component initial, final = 0.811913 1.4524e-11 Final line search alpha, max atom move = 1 1.4524e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4975 | 0.4975 | 0.4975 | 0.0 | 82.41 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 4.91 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 3.16 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05662 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 95 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 : 1085911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085911 -389.36691 -389.36691 -258.01289 -102.52763 -71.152296 -600.35873 -389.36691 0 1086000 -389.3733 -389.3733 -2.5503021 -5.0126332 2.3067638 -4.9450368 -389.3733 0 1086100 -389.37337 -389.37337 1.0086569 1.4547431 1.164234 0.40699365 -389.37337 0 1086200 -389.37337 -389.37337 0.024362348 0.22162729 -0.092614923 -0.055925322 -389.37337 0 1086300 -389.37337 -389.37337 -0.16835224 -0.23328323 -0.01127907 -0.26049443 -389.37337 0 1086382 -389.37337 -389.37337 -0.0011636356 -0.0020414571 -0.001604658 0.00015520834 -389.37337 0 Loop time of 0.34176 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366911567 -389.373371866 -389.373371866 Force two-norm initial, final = 0.7771 7.29359e-06 Force max component initial, final = 0.713263 2.42388e-06 Final line search alpha, max atom move = 1 2.42388e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26082 | 0.26082 | 0.26082 | 0.0 | 76.32 Neigh | 0.038517 | 0.038517 | 0.038517 | 0.0 | 11.27 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 3.45 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.11 Other | | 0.03019 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086382 -389.47181 -389.47181 -121.60558 40.166688 -8.8174033 -396.16603 -389.47181 0 1086400 -389.47493 -389.47493 1.4524359 8.1491534 4.1475443 -7.9393901 -389.47493 0 1086500 -389.47529 -389.47529 6.6374337 2.4830628 10.430998 6.9982404 -389.47529 0 1086600 -389.47532 -389.47532 0.85553779 0.63821065 2.9297451 -1.0013424 -389.47532 0 1086700 -389.47532 -389.47532 1.1384785 2.3519429 -0.94236444 2.005857 -389.47532 0 1086800 -389.47532 -389.47532 -0.097245778 -0.07392936 -0.13129315 -0.086514823 -389.47532 0 1086900 -389.47532 -389.47532 -0.18789437 -0.16798987 -0.052343251 -0.34334998 -389.47532 0 1087000 -389.47532 -389.47532 -0.10300821 -0.022485299 -0.15637247 -0.13016686 -389.47532 0 1087100 -389.47532 -389.47532 -0.11634704 -0.10010317 -0.17767006 -0.07126787 -389.47532 0 1087200 -389.47532 -389.47532 -3.7867115e-06 5.0677024e-05 -8.1174758e-05 1.9137599e-05 -389.47532 0 1087300 -389.47532 -389.47532 -3.2866919e-07 5.1709564e-08 -4.2269826e-06 3.1892654e-06 -389.47532 0 1087400 -389.47532 -389.47532 -6.8581026e-07 -5.2734508e-07 -2.3613062e-07 -1.2939551e-06 -389.47532 0 1087500 -389.47532 -389.47532 -4.2442439e-07 -5.2047599e-07 -4.081961e-07 -3.4460107e-07 -389.47532 0 1087579 -389.47532 -389.47532 -7.5162871e-09 -3.6176991e-11 9.3435991e-09 -3.1856283e-08 -389.47532 0 Loop time of 0.788399 on 1 procs for 1197 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 = -389.471812315 -389.475322307 -389.475322307 Force two-norm initial, final = 0.51543 3.95829e-11 Force max component initial, final = 0.470464 3.784e-11 Final line search alpha, max atom move = 1 3.784e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67093 | 0.67093 | 0.67093 | 0.0 | 85.10 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 2.05 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.04 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.13 Other | | 0.07603 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1087579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087579 -389.54786 -389.54786 -57.571584 94.763201 39.262237 -306.74019 -389.54786 0 1087600 -389.54933 -389.54933 14.821796 -26.305308 46.246837 24.523859 -389.54933 0 1087700 -389.54946 -389.54946 2.1361804 2.0907 2.3868065 1.9310347 -389.54946 0 1087800 -389.54946 -389.54946 0.18443194 0.098337451 0.046246261 0.40871209 -389.54946 0 1087900 -389.54946 -389.54946 0.24025503 0.17426721 0.42519831 0.12129959 -389.54946 0 1088000 -389.54946 -389.54946 0.026757788 0.03914466 0.017181014 0.02394769 -389.54946 0 1088091 -389.54946 -389.54946 2.0285034e-05 -0.00061198791 3.1481151e-05 0.00064136186 -389.54946 0 Loop time of 0.343207 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547862337 -389.549459894 -389.549459894 Force two-norm initial, final = 0.407 1.30628e-06 Force max component initial, final = 0.364183 7.61675e-07 Final line search alpha, max atom move = 1 7.61675e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28168 | 0.28168 | 0.28168 | 0.0 | 82.07 Neigh | 0.018307 | 0.018307 | 0.018307 | 0.0 | 5.33 Comm | 0.010934 | 0.010934 | 0.010934 | 0.0 | 3.19 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.11 Other | | 0.03184 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1088091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088091 -389.58929 -389.58929 -37.684186 46.840452 71.19516 -231.08817 -389.58929 0 1088100 -389.58965 -389.58965 39.079879 32.138066 31.380987 53.720583 -389.58965 0 1088200 -389.58986 -389.58986 -0.57906572 -2.7586145 2.2186853 -1.1972679 -389.58986 0 1088300 -389.58986 -389.58986 -0.0040936376 0.094677866 -0.061920385 -0.045038393 -389.58986 0 1088400 -389.58986 -389.58986 0.018526907 -0.016173993 0.036514641 0.035240074 -389.58986 0 1088500 -389.58986 -389.58986 1.8756159e-06 6.0333381e-05 2.2044656e-06 -5.6910999e-05 -389.58986 0 1088600 -389.58986 -389.58986 1.8690449e-06 1.8815179e-06 1.2599777e-06 2.4656389e-06 -389.58986 0 1088696 -389.58986 -389.58986 -1.2900562e-08 -7.9009813e-09 -2.2399012e-08 -8.4016931e-09 -389.58986 0 Loop time of 0.406764 on 1 procs for 605 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 = -389.589293724 -389.589862282 -389.589862282 Force two-norm initial, final = 0.299082 3.05243e-11 Force max component initial, final = 0.27434 2.65867e-11 Final line search alpha, max atom move = 1 2.65867e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33627 | 0.33627 | 0.33627 | 0.0 | 82.67 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 4.62 Comm | 0.012724 | 0.012724 | 0.012724 | 0.0 | 3.13 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.0384 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088696 -389.60047 -389.60047 26.146335 13.187755 87.050339 -21.79909 -389.60047 0 1088700 -389.60048 -389.60048 -2.499129 -1.0942518 4.9275111 -11.330646 -389.60048 0 1088800 -389.60048 -389.60048 0.63895136 0.97895143 0.88607778 0.051824882 -389.60048 0 1088900 -389.60048 -389.60048 -0.28129528 -0.35254374 -0.12218867 -0.36915342 -389.60048 0 1089000 -389.60048 -389.60048 -0.2006469 -0.26037612 -0.18667238 -0.15489221 -389.60048 0 1089100 -389.60048 -389.60048 0.0013143183 -0.0029630301 0.0055298307 0.0013761542 -389.60048 0 1089200 -389.60048 -389.60048 2.5547273e-05 -2.3789205e-05 1.7229606e-05 8.3201418e-05 -389.60048 0 1089243 -389.60048 -389.60048 -1.424321e-06 -5.3796729e-06 1.0130404e-05 -9.023694e-06 -389.60048 0 Loop time of 0.338601 on 1 procs for 547 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 = -389.600471149 -389.600480395 -389.600480395 Force two-norm initial, final = 0.107866 1.8168e-08 Force max component initial, final = 0.103336 1.20248e-08 Final line search alpha, max atom move = 1 1.20248e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29346 | 0.29346 | 0.29346 | 0.0 | 86.67 Neigh | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.36 Comm | 0.010315 | 0.010315 | 0.010315 | 0.0 | 3.05 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.12 Other | | 0.03308 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1089243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089243 -389.58648 -389.58648 73.620404 -14.503588 96.982983 138.38182 -389.58648 0 1089300 -389.58672 -389.58672 7.688346 -4.8736583 18.463946 9.47475 -389.58672 0 1089400 -389.58673 -389.58673 0.24078107 0.27933835 0.37508987 0.067914982 -389.58673 0 1089500 -389.58673 -389.58673 0.2486486 -0.12598189 0.07177979 0.80014792 -389.58673 0 1089600 -389.58673 -389.58673 0.30222257 0.27893103 0.51615563 0.11158105 -389.58673 0 1089700 -389.58673 -389.58673 0.0011213392 -0.0241175 0.0099701291 0.017511389 -389.58673 0 1089800 -389.58673 -389.58673 -4.3409492e-05 -3.3222719e-05 -2.9481217e-05 -6.7524539e-05 -389.58673 0 1089900 -389.58673 -389.58673 1.0951839e-05 3.1798134e-05 -2.5017312e-05 2.6074695e-05 -389.58673 0 1089915 -389.58673 -389.58673 1.9906849e-06 2.9693701e-06 1.5037877e-06 1.4988968e-06 -389.58673 0 Loop time of 0.438126 on 1 procs for 672 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 = -389.586475983 -389.586732999 -389.586732999 Force two-norm initial, final = 0.208293 5.36992e-09 Force max component initial, final = 0.164275 3.52562e-09 Final line search alpha, max atom move = 1 3.52562e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 85.51 Neigh | 0.0052657 | 0.0052657 | 0.0052657 | 0.0 | 1.20 Comm | 0.013681 | 0.013681 | 0.013681 | 0.0 | 3.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.13 Other | | 0.04385 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1089915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089915 -389.55405 -389.55405 84.334767 -59.210547 81.750822 230.46403 -389.55405 0 1090000 -389.55466 -389.55466 -1.0171817 3.5437934 2.9982174 -9.593556 -389.55466 0 1090100 -389.55466 -389.55466 0.40591169 0.81928534 0.49596042 -0.097510695 -389.55466 0 1090200 -389.55466 -389.55466 0.066558479 0.32528456 -0.030722216 -0.094886908 -389.55466 0 1090300 -389.55466 -389.55466 -0.056109377 0.26399681 0.15608779 -0.58841273 -389.55466 0 1090400 -389.55466 -389.55466 -0.00074488701 0.0012718938 -0.0073275181 0.0038209632 -389.55466 0 1090482 -389.55466 -389.55466 0.0010484928 0.00084511924 0.0021593342 0.00014102482 -389.55466 0 Loop time of 0.364077 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 = -389.554054203 -389.554661381 -389.554661381 Force two-norm initial, final = 0.309075 2.88801e-06 Force max component initial, final = 0.273612 2.56381e-06 Final line search alpha, max atom move = 1 2.56381e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30919 | 0.30919 | 0.30919 | 0.0 | 84.92 Neigh | 0.0076942 | 0.0076942 | 0.0076942 | 0.0 | 2.11 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.08 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.0354 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1090482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090482 -389.51108 -389.51108 26.225567 -120.12247 28.383489 170.41568 -389.51108 0 1090500 -389.51153 -389.51153 5.9155735 16.459262 6.1957571 -4.9082982 -389.51153 0 1090600 -389.5116 -389.5116 0.14270802 -1.2190963 -0.71739431 2.3646147 -389.5116 0 1090700 -389.5116 -389.5116 -0.34570462 0.026265127 -0.55576866 -0.50761033 -389.5116 0 1090800 -389.5116 -389.5116 0.65802315 0.45496956 0.97671907 0.54238082 -389.5116 0 1090900 -389.5116 -389.5116 0.2188037 0.33724153 0.11373002 0.20543954 -389.5116 0 1091000 -389.5116 -389.5116 0.01608821 0.026226561 0.0029247211 0.019113349 -389.5116 0 1091051 -389.5116 -389.5116 -0.00066286499 0.0014565647 -0.0046086198 0.0011634602 -389.5116 0 Loop time of 0.378155 on 1 procs for 569 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 = -389.511075497 -389.511597596 -389.511597596 Force two-norm initial, final = 0.262024 7.62917e-06 Force max component initial, final = 0.202343 5.47235e-06 Final line search alpha, max atom move = 1 5.47235e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31929 | 0.31929 | 0.31929 | 0.0 | 84.43 Neigh | 0.010684 | 0.010684 | 0.010684 | 0.0 | 2.83 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.13 Other | | 0.0359 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1091051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091051 -389.46446 -389.46446 -8.1384127 -180.11641 8.9619428 146.73922 -389.46446 0 1091100 -389.46487 -389.46487 -34.48238 -42.237328 -26.645507 -34.564306 -389.46487 0 1091200 -389.46488 -389.46488 -2.3978737 -2.052651 -3.6288591 -1.5121109 -389.46488 0 1091300 -389.46488 -389.46488 -0.92258567 -1.1632785 -0.91563516 -0.68884338 -389.46488 0 1091400 -389.46488 -389.46488 -1.1760417 -1.2946916 -1.2600353 -0.97339829 -389.46488 0 1091500 -389.46488 -389.46488 0.095965235 0.091082882 0.14465761 0.052155214 -389.46488 0 1091600 -389.46488 -389.46488 0.019242363 0.01745422 0.017058296 0.023214573 -389.46488 0 1091694 -389.46488 -389.46488 0.0063376448 0.01744738 0.007709558 -0.0061440038 -389.46488 0 Loop time of 0.440438 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464461623 -389.464881092 -389.464881092 Force two-norm initial, final = 0.28534 2.6231e-05 Force max component initial, final = 0.213873 2.07217e-05 Final line search alpha, max atom move = 1 2.07217e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37797 | 0.37797 | 0.37797 | 0.0 | 85.82 Neigh | 0.0093586 | 0.0093586 | 0.0093586 | 0.0 | 2.12 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 2.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.03967 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1091694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091694 -389.41929 -389.41929 -17.943406 -192.2756 -1.4303269 139.87571 -389.41929 0 1091700 -389.41953 -389.41953 -5.7226844 -37.13475 2.5479108 17.418786 -389.41953 0 1091800 -389.41961 -389.41961 16.181901 21.899536 12.288645 14.357523 -389.41961 0 1091900 -389.41961 -389.41961 -0.014785606 -0.084951764 -0.0020321437 0.04262709 -389.41961 0 1092000 -389.41961 -389.41961 -0.0020034103 -0.02734654 0.063389621 -0.042053312 -389.41961 0 1092100 -389.41961 -389.41961 -0.015576503 -0.015109566 -0.017452835 -0.014167107 -389.41961 0 1092200 -389.41961 -389.41961 -0.0011320095 -0.0015967001 -0.00055424094 -0.0012450874 -389.41961 0 1092300 -389.41961 -389.41961 -0.00024839884 -0.00034670078 -0.00016699826 -0.00023149748 -389.41961 0 1092400 -389.41961 -389.41961 7.0745869e-06 7.0006955e-06 7.352203e-06 6.8708622e-06 -389.41961 0 1092500 -389.41961 -389.41961 -2.8379243e-07 -2.3957255e-07 -3.7564113e-07 -2.3616362e-07 -389.41961 0 1092592 -389.41961 -389.41961 -5.4908485e-10 -8.8741834e-10 2.5478445e-11 -7.8531464e-10 -389.41961 0 Loop time of 0.60822 on 1 procs for 898 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 = -389.419293044 -389.419609248 -389.419609248 Force two-norm initial, final = 0.288773 2.74221e-12 Force max component initial, final = 0.228313 1.05396e-12 Final line search alpha, max atom move = 1 1.05396e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52265 | 0.52265 | 0.52265 | 0.0 | 85.93 Neigh | 0.0058801 | 0.0058801 | 0.0058801 | 0.0 | 0.97 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 3.02 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.13 Other | | 0.06041 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1092592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092592 -389.3794 -389.3794 39.499788 -68.938573 8.3734738 179.06446 -389.3794 0 1092600 -389.37965 -389.37965 -7.7893874 -7.1789952 -7.0064958 -9.1826713 -389.37965 0 1092700 -389.37977 -389.37977 7.9764245 11.918314 6.3729073 5.6380518 -389.37977 0 1092800 -389.37977 -389.37977 -0.10713134 -0.091035818 0.20813352 -0.43849173 -389.37977 0 1092900 -389.37977 -389.37977 -0.082113831 -0.30334695 0.058118406 -0.0011129531 -389.37977 0 1093000 -389.37977 -389.37977 0.00031280604 0.0012938353 0.0025559349 -0.0029113521 -389.37977 0 1093100 -389.37977 -389.37977 -0.0001382477 -0.00028854449 -9.6056364e-05 -3.0142237e-05 -389.37977 0 1093200 -389.37977 -389.37977 2.7741196e-06 6.7305679e-07 4.4579104e-06 3.1913918e-06 -389.37977 0 1093300 -389.37977 -389.37977 -9.3596144e-08 -5.9385919e-08 -5.3826796e-08 -1.6757572e-07 -389.37977 0 1093400 -389.37977 -389.37977 -6.3818203e-09 -6.2239426e-09 -6.5401315e-09 -6.3813869e-09 -389.37977 0 Loop time of 0.52877 on 1 procs for 808 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 = -389.379398032 -389.37977451 -389.37977451 Force two-norm initial, final = 0.237167 1.47754e-11 Force max component initial, final = 0.212624 7.76685e-12 Final line search alpha, max atom move = 1 7.76685e-12 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44663 | 0.44663 | 0.44663 | 0.0 | 84.47 Neigh | 0.014231 | 0.014231 | 0.014231 | 0.0 | 2.69 Comm | 0.016193 | 0.016193 | 0.016193 | 0.0 | 3.06 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.14 Other | | 0.05084 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093400 -389.34915 -389.34915 122.99045 125.90169 24.452677 218.61699 -389.34915 0 1093500 -389.34961 -389.34961 0.48676884 0.20086205 0.89130236 0.3681421 -389.34961 0 1093600 -389.34962 -389.34962 -0.0028798419 -0.022850044 0.031261531 -0.017051012 -389.34962 0 1093700 -389.34962 -389.34962 0.055393383 0.045342686 0.062812864 0.058024598 -389.34962 0 1093800 -389.34962 -389.34962 0.00020730323 7.8467631e-05 0.00032218682 0.00022125524 -389.34962 0 1093900 -389.34962 -389.34962 2.4657798e-05 4.8571404e-05 -9.4606008e-06 3.486259e-05 -389.34962 0 1094000 -389.34962 -389.34962 3.4985805e-09 1.0943298e-08 5.1907577e-09 -5.6383142e-09 -389.34962 0 1094100 -389.34962 -389.34962 -9.897386e-09 -1.3438104e-08 -1.1108113e-08 -5.1459413e-09 -389.34962 0 1094117 -389.34962 -389.34962 5.5392304e-09 -1.1073351e-08 3.4968132e-09 2.4194229e-08 -389.34962 0 Loop time of 0.47926 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 = -389.349148323 -389.349617026 -389.349617026 Force two-norm initial, final = 0.308749 3.21906e-11 Force max component initial, final = 0.259607 2.87305e-11 Final line search alpha, max atom move = 1 2.87305e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40005 | 0.40005 | 0.40005 | 0.0 | 83.47 Neigh | 0.017828 | 0.017828 | 0.017828 | 0.0 | 3.72 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.12 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.13 Other | | 0.04568 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1094117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094117 -389.32917 -389.32917 73.534029 63.078895 1.6744389 155.84875 -389.32917 0 1094200 -389.32936 -389.32936 3.1476111 3.0022254 -2.1072689 8.5478768 -389.32936 0 1094300 -389.32936 -389.32936 -0.67196375 -0.5498726 -0.57952044 -0.88649821 -389.32936 0 1094400 -389.32936 -389.32936 0.077357189 -0.7221673 0.47159663 0.48264224 -389.32936 0 1094500 -389.32936 -389.32936 -0.67693853 -1.3911804 0.059352236 -0.69898746 -389.32936 0 1094600 -389.32936 -389.32936 -0.1865172 -0.25040949 -0.16134497 -0.14779715 -389.32936 0 1094700 -389.32936 -389.32936 -0.0072035265 -0.045089142 0.0021770102 0.021301553 -389.32936 0 1094742 -389.32936 -389.32936 -0.0085649378 -0.049100496 0.0047076104 0.018698072 -389.32936 0 Loop time of 0.410993 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 = -389.329167336 -389.329358927 -389.329358927 Force two-norm initial, final = 0.203647 6.4482e-05 Force max component initial, final = 0.185101 5.83184e-05 Final line search alpha, max atom move = 1 5.83184e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 83.39 Neigh | 0.015618 | 0.015618 | 0.015618 | 0.0 | 3.80 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 3.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.03912 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1094742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094742 -389.3167 -389.3167 54.805892 52.660734 -8.334955 120.0919 -389.3167 0 1094800 -389.31678 -389.31678 -0.1848118 -0.33749507 -0.30024043 0.083300087 -389.31678 0 1094900 -389.31679 -389.31679 -0.039281197 0.035219227 -0.11507909 -0.037983726 -389.31679 0 1095000 -389.31679 -389.31679 0.0099096068 -0.041028719 0.052789631 0.017967909 -389.31679 0 1095100 -389.31679 -389.31679 -7.5967258e-05 -6.8390959e-05 -8.8521819e-05 -7.0988996e-05 -389.31679 0 1095196 -389.31679 -389.31679 7.0495831e-07 -9.6607947e-06 -1.5944492e-05 2.7720162e-05 -389.31679 0 Loop time of 0.306632 on 1 procs for 454 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 = -389.316701379 -389.316785535 -389.316785535 Force two-norm initial, final = 0.157492 3.98454e-08 Force max component initial, final = 0.142647 3.29252e-08 Final line search alpha, max atom move = 1 3.29252e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25719 | 0.25719 | 0.25719 | 0.0 | 83.88 Neigh | 0.0089953 | 0.0089953 | 0.0089953 | 0.0 | 2.93 Comm | 0.0095882 | 0.0095882 | 0.0095882 | 0.0 | 3.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.03039 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1095196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095196 -389.30689 -389.30689 0.47108464 -65.326923 -14.574271 81.314448 -389.30689 0 1095200 -389.30691 -389.30691 -35.568145 -29.720412 -58.25959 -18.724433 -389.30691 0 1095300 -389.30693 -389.30693 1.0366438 0.98989594 0.71776146 1.4022739 -389.30693 0 1095400 -389.30693 -389.30693 0.54672995 0.72503807 0.44539657 0.46975519 -389.30693 0 1095500 -389.30693 -389.30693 0.76748116 0.88500662 0.44478534 0.97265152 -389.30693 0 1095600 -389.30693 -389.30693 -0.0022955526 -0.10299622 -0.019879782 0.11598935 -389.30693 0 1095662 -389.30693 -389.30693 -0.00067395426 0.0010124842 -0.0027365524 -0.00029779461 -389.30693 0 Loop time of 0.305668 on 1 procs for 466 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 = -389.306893786 -389.306930852 -389.306930852 Force two-norm initial, final = 0.125549 7.17849e-06 Force max component initial, final = 0.0965934 3.25085e-06 Final line search alpha, max atom move = 1 3.25085e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26097 | 0.26097 | 0.26097 | 0.0 | 85.38 Neigh | 0.0042586 | 0.0042586 | 0.0042586 | 0.0 | 1.39 Comm | 0.0094614 | 0.0094614 | 0.0094614 | 0.0 | 3.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.12 Other | | 0.03053 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1095662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095662 -389.30492 -389.30492 -4.5625127 -66.347071 -17.890394 70.549926 -389.30492 0 1095700 -389.30497 -389.30497 -0.91249035 1.0669059 -0.62384178 -3.1805352 -389.30497 0 1095800 -389.30497 -389.30497 0.19005622 -0.36794483 0.0081073973 0.9300061 -389.30497 0 1095900 -389.30497 -389.30497 0.47133322 0.87683591 -0.20112772 0.73829147 -389.30497 0 1096000 -389.30497 -389.30497 0.23799201 0.28221911 0.15085312 0.28090379 -389.30497 0 1096100 -389.30497 -389.30497 -0.00064158236 -0.025951064 0.019316238 0.004710079 -389.30497 0 1096200 -389.30497 -389.30497 4.4173367e-05 -0.0004056019 0.00064273758 -0.00010461557 -389.30497 0 1096300 -389.30497 -389.30497 3.3656539e-05 3.3202428e-05 5.1698007e-05 1.6069181e-05 -389.30497 0 1096400 -389.30497 -389.30497 1.464948e-07 2.0386143e-09 2.2810377e-07 2.0934202e-07 -389.30497 0 1096500 -389.30497 -389.30497 1.5787426e-09 2.7794934e-09 -1.4820912e-09 3.4388256e-09 -389.30497 0 1096526 -389.30497 -389.30497 -2.6960934e-08 -3.2597276e-08 -3.2464157e-08 -1.5821368e-08 -389.30497 0 Loop time of 0.525991 on 1 procs for 864 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 = -389.304920879 -389.304971956 -389.304971956 Force two-norm initial, final = 0.119175 5.85981e-11 Force max component initial, final = 0.0838068 3.87263e-11 Final line search alpha, max atom move = 1 3.87263e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 86.07 Neigh | 0.0060689 | 0.0060689 | 0.0060689 | 0.0 | 1.15 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 3.03 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.13 Other | | 0.05044 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1096526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096526 -389.31283 -389.31283 -41.257277 -126.23911 -33.280555 35.74783 -389.31283 0 1096600 -389.31295 -389.31295 0.20929841 -0.10341239 0.52176916 0.20953847 -389.31295 0 1096700 -389.31295 -389.31295 0.22920812 0.69433556 -0.1761728 0.1694616 -389.31295 0 1096800 -389.31295 -389.31295 0.070105561 0.19708871 -0.0028566646 0.016084638 -389.31295 0 1096900 -389.31295 -389.31295 -0.0037141445 0.0017572379 -0.024927388 0.012027717 -389.31295 0 1097000 -389.31295 -389.31295 0.0010774551 0.0076999403 -0.004943511 0.0004759359 -389.31295 0 1097089 -389.31295 -389.31295 0.00027369113 0.0070405275 -0.002258915 -0.0039605392 -389.31295 0 Loop time of 0.355592 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312826918 -389.312952954 -389.312952954 Force two-norm initial, final = 0.166862 1.01058e-05 Force max component initial, final = 0.149961 8.36451e-06 Final line search alpha, max atom move = 1 8.36451e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30566 | 0.30566 | 0.30566 | 0.0 | 85.96 Neigh | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 1.09 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.13 Other | | 0.03477 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1097089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097089 -389.33097 -389.33097 42.525511 57.55719 -13.976243 83.995587 -389.33097 0 1097100 -389.33107 -389.33107 3.6230137 -5.5234543 10.066947 6.3255484 -389.33107 0 1097200 -389.33108 -389.33108 -0.35187533 -1.215898 -0.53936489 0.69963694 -389.33108 0 1097300 -389.33108 -389.33108 -0.01098918 -0.025353395 -0.0058504375 -0.0017637084 -389.33108 0 1097400 -389.33108 -389.33108 -2.2221794e-06 1.9912107e-05 -6.4677027e-05 3.8098381e-05 -389.33108 0 1097500 -389.33108 -389.33108 1.451844e-05 1.72921e-05 -3.7300895e-06 2.9993309e-05 -389.33108 0 1097600 -389.33108 -389.33108 1.4836584e-09 3.440217e-08 -2.0276263e-08 -9.6749318e-09 -389.33108 0 1097700 -389.33108 -389.33108 2.263835e-09 4.2651935e-09 2.1022416e-09 4.2406985e-10 -389.33108 0 1097800 -389.33108 -389.33108 3.0291341e-09 1.9024264e-09 3.2683052e-09 3.9166706e-09 -389.33108 0 1097868 -389.33108 -389.33108 6.8737966e-10 3.1823639e-10 4.4661682e-10 1.2972858e-09 -389.33108 0 Loop time of 0.518243 on 1 procs for 779 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 = -389.330974483 -389.331083389 -389.331083389 Force two-norm initial, final = 0.128257 1.94657e-12 Force max component initial, final = 0.0997746 1.54094e-12 Final line search alpha, max atom move = 1 1.54094e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44258 | 0.44258 | 0.44258 | 0.0 | 85.40 Neigh | 0.0070634 | 0.0070634 | 0.0070634 | 0.0 | 1.36 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 3.05 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.05197 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1097868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097868 -389.3558 -389.3558 102.46653 171.39802 -2.2071293 138.20869 -389.3558 0 1097900 -389.35594 -389.35594 1.0719248 0.93711371 -0.46809339 2.746754 -389.35594 0 1098000 -389.35596 -389.35596 0.64686055 0.68386286 0.69133131 0.56538749 -389.35596 0 1098100 -389.35596 -389.35596 0.6362038 0.5634358 0.75869133 0.58648428 -389.35596 0 1098200 -389.35596 -389.35596 0.0011143407 0.00098519491 0.0012913196 0.0010665076 -389.35596 0 1098300 -389.35596 -389.35596 1.2925179e-07 -4.1957836e-05 4.614278e-05 -3.7971892e-06 -389.35596 0 1098400 -389.35596 -389.35596 -1.4570746e-05 -1.5901646e-05 -1.6409404e-05 -1.1401186e-05 -389.35596 0 1098416 -389.35596 -389.35596 -1.5096855e-07 2.2852122e-06 -1.9655679e-06 -7.7254989e-07 -389.35596 0 Loop time of 0.352778 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355804054 -389.355956863 -389.355956863 Force two-norm initial, final = 0.263874 3.80562e-09 Force max component initial, final = 0.203608 2.71466e-09 Final line search alpha, max atom move = 1 2.71466e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29019 | 0.29019 | 0.29019 | 0.0 | 82.26 Neigh | 0.018152 | 0.018152 | 0.018152 | 0.0 | 5.15 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 3.21 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.12 Other | | 0.0326 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1098416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098416 -389.3837 -389.3837 117.82363 163.38479 5.4298709 184.65624 -389.3837 0 1098500 -389.38394 -389.38394 -1.8653495 -1.3934307 -2.4831216 -1.7194962 -389.38394 0 1098600 -389.38394 -389.38394 -0.053170577 -0.050839013 0.0043578793 -0.1130306 -389.38394 0 1098700 -389.38394 -389.38394 0.013935066 -0.10446171 0.082816637 0.063450267 -389.38394 0 1098800 -389.38394 -389.38394 0.0013565079 0.0014805775 0.0013591899 0.0012297562 -389.38394 0 1098856 -389.38394 -389.38394 2.4742127e-05 -0.00022485716 -3.9145937e-05 0.00033822948 -389.38394 0 Loop time of 0.293703 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383700438 -389.383943594 -389.383943594 Force two-norm initial, final = 0.295722 4.93124e-07 Force max component initial, final = 0.219389 4.01844e-07 Final line search alpha, max atom move = 1 4.01844e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24727 | 0.24727 | 0.24727 | 0.0 | 84.19 Neigh | 0.0084941 | 0.0084941 | 0.0084941 | 0.0 | 2.89 Comm | 0.0090816 | 0.0090816 | 0.0090816 | 0.0 | 3.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.12 Other | | 0.02842 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1098856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098856 -389.41149 -389.41149 41.686878 62.405128 7.3312066 55.324301 -389.41149 0 1098900 -389.4116 -389.4116 -0.40210198 -0.353356 -0.38171884 -0.4712311 -389.4116 0 1099000 -389.4116 -389.4116 -0.1046259 -0.47601625 0.059555262 0.1025833 -389.4116 0 1099100 -389.4116 -389.4116 -0.039939745 -0.067336574 0.0043511308 -0.056833793 -389.4116 0 1099200 -389.4116 -389.4116 -0.079126619 -0.11432112 -0.0317853 -0.091273435 -389.4116 0 1099300 -389.4116 -389.4116 -0.00027896206 -0.00026909804 -0.00022153994 -0.0003462482 -389.4116 0 1099376 -389.4116 -389.4116 -0.00016881323 -0.00037848267 -0.00011395667 -1.4000346e-05 -389.4116 0 Loop time of 0.324463 on 1 procs for 520 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411489614 -389.411597264 -389.411597264 Force two-norm initial, final = 0.107385 4.7121e-07 Force max component initial, final = 0.0741562 4.49757e-07 Final line search alpha, max atom move = 1 4.49757e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27973 | 0.27973 | 0.27973 | 0.0 | 86.21 Neigh | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.44 Comm | 0.0098431 | 0.0098431 | 0.0098431 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.03298 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1099376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099376 -389.43461 -389.43461 -65.968405 -33.006761 -3.7987478 -161.09971 -389.43461 0 1099400 -389.43489 -389.43489 10.78563 18.798672 14.993876 -1.4356566 -389.43489 0 1099500 -389.43496 -389.43496 -2.0014912 -2.508371 -1.8005801 -1.6955225 -389.43496 0 1099600 -389.43496 -389.43496 -0.094050258 0.010168635 -0.20299772 -0.089321689 -389.43496 0 1099700 -389.43496 -389.43496 -0.21127436 -0.096481774 -0.29557959 -0.24176172 -389.43496 0 1099800 -389.43496 -389.43496 0.065786645 0.038294905 0.15971868 -0.00065365437 -389.43496 0 1099900 -389.43496 -389.43496 -0.0011682267 0.0055206442 -0.0047246533 -0.0043006711 -389.43496 0 1100000 -389.43496 -389.43496 -2.7439166e-05 7.7377038e-05 -0.00029715606 0.00013746152 -389.43496 0 1100100 -389.43496 -389.43496 -4.3450195e-07 -6.1129452e-07 -2.6286524e-07 -4.293461e-07 -389.43496 0 1100200 -389.43496 -389.43496 -6.4495203e-09 -5.4041845e-09 1.9962368e-09 -1.5940613e-08 -389.43496 0 1100202 -389.43496 -389.43496 -4.0505601e-09 -1.0101689e-07 3.0568911e-08 5.8296302e-08 -389.43496 0 Loop time of 0.531567 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 = -389.43460845 -389.43495708 -389.43495708 Force two-norm initial, final = 0.199826 1.46893e-10 Force max component initial, final = 0.191445 1.20025e-10 Final line search alpha, max atom move = 1 1.20025e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44035 | 0.44035 | 0.44035 | 0.0 | 82.84 Neigh | 0.023219 | 0.023219 | 0.023219 | 0.0 | 4.37 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 3.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.12 Other | | 0.05006 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1100202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100202 -389.44793 -389.44793 -15.610535 -12.309546 -11.673673 -22.848384 -389.44793 0 1100300 -389.44796 -389.44796 -0.03710727 0.0063213833 0.065092762 -0.18273596 -389.44796 0 1100400 -389.44796 -389.44796 -4.5794171e-05 -0.00077702506 0.00091129321 -0.00027165067 -389.44796 0 1100500 -389.44796 -389.44796 5.764538e-05 3.1753803e-05 -4.5761117e-05 0.00018694345 -389.44796 0 1100600 -389.44796 -389.44796 -3.471797e-08 -7.8790817e-08 -4.2795225e-08 1.7432133e-08 -389.44796 0 1100632 -389.44796 -389.44796 -1.4137454e-09 -2.4484568e-08 9.9102201e-09 1.0333112e-08 -389.44796 0 Loop time of 0.276509 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447925317 -389.447960022 -389.447960022 Force two-norm initial, final = 0.0389946 2.64367e-10 Force max component initial, final = 0.0271482 4.74953e-11 Final line search alpha, max atom move = 1 4.74953e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23399 | 0.23399 | 0.23399 | 0.0 | 84.62 Neigh | 0.0058918 | 0.0058918 | 0.0058918 | 0.0 | 2.13 Comm | 0.0087881 | 0.0087881 | 0.0087881 | 0.0 | 3.18 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.13 Other | | 0.02741 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 20 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 : 1100632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100632 -389.44544 -389.44544 -57.433878 -46.810234 -34.620566 -90.870833 -389.44544 0 1100700 -389.4455 -389.4455 1.3050626 1.2847507 0.35852302 2.2719142 -389.4455 0 1100800 -389.44551 -389.44551 0.91934443 2.3864069 -0.85149207 1.2231185 -389.44551 0 1100900 -389.44551 -389.44551 0.067697343 0.053050565 0.067846765 0.0821947 -389.44551 0 1101000 -389.44551 -389.44551 -0.0011373816 0.0021505732 -0.007128107 0.0015653889 -389.44551 0 1101100 -389.44551 -389.44551 -0.0016057069 -0.0059220629 0.0024555902 -0.0013506481 -389.44551 0 1101200 -389.44551 -389.44551 -0.0011369777 -0.0046956015 0.0018470512 -0.00056238277 -389.44551 0 1101300 -389.44551 -389.44551 -0.00085516883 -0.00089601007 -0.00070437078 -0.00096512564 -389.44551 0 1101400 -389.44551 -389.44551 -4.0536132e-08 -3.2392572e-06 3.1738418e-06 -5.6193083e-08 -389.44551 0 1101460 -389.44551 -389.44551 -9.5544982e-08 4.230665e-07 -6.8989693e-07 -1.9804523e-08 -389.44551 0 Loop time of 0.529067 on 1 procs for 828 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 = -389.445435082 -389.445505352 -389.445505352 Force two-norm initial, final = 0.129033 9.78543e-10 Force max component initial, final = 0.107968 8.19618e-10 Final line search alpha, max atom move = 1 8.19618e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44738 | 0.44738 | 0.44738 | 0.0 | 84.56 Neigh | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.47 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 3.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.13 Other | | 0.05139 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1101460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101460 -389.42246 -389.42246 -171.15806 -164.64755 -57.392143 -291.43447 -389.42246 0 1101500 -389.42289 -389.42289 11.753651 9.6628252 5.3446527 20.253474 -389.42289 0 1101600 -389.42294 -389.42294 -0.54244382 -0.75886196 -0.47290137 -0.39556813 -389.42294 0 1101700 -389.42294 -389.42294 -0.019322145 -0.074325139 -0.025458997 0.041817703 -389.42294 0 1101800 -389.42294 -389.42294 -0.00016179961 0.010933687 -0.011832572 0.00041348602 -389.42294 0 1101895 -389.42294 -389.42294 0.0002864927 0.00018249877 0.00012949533 0.00054748402 -389.42294 0 Loop time of 0.303391 on 1 procs for 435 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42246039 -389.422935599 -389.422935599 Force two-norm initial, final = 0.404878 7.1466e-07 Force max component initial, final = 0.346234 6.50454e-07 Final line search alpha, max atom move = 1 6.50454e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24344 | 0.24344 | 0.24344 | 0.0 | 80.24 Neigh | 0.020691 | 0.020691 | 0.020691 | 0.0 | 6.82 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 3.33 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.13 Other | | 0.0287 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1101895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101895 -389.37076 -389.37076 -0.51034676 -62.919747 -31.835667 93.224374 -389.37076 0 1101900 -389.37143 -389.37143 -14.083108 -17.181115 -13.345768 -11.722442 -389.37143 0 1102000 -389.3715 -389.3715 -1.9293953 -0.62162667 -1.1131307 -4.0534285 -389.3715 0 1102100 -389.3715 -389.3715 -1.1765478 -0.98054689 -2.2994686 -0.24962793 -389.3715 0 1102200 -389.3715 -389.3715 -0.7416546 -1.5705848 -0.55467412 -0.099704867 -389.3715 0 1102300 -389.3715 -389.3715 -0.14527387 -0.028152932 -0.33356025 -0.074108439 -389.3715 0 1102400 -389.3715 -389.3715 0.011769051 0.0048366873 -0.016467066 0.046937533 -389.3715 0 1102500 -389.3715 -389.3715 0.00089619839 0.0034183725 0.0072729553 -0.0080027327 -389.3715 0 1102600 -389.3715 -389.3715 -0.020138642 -0.0071228683 -0.031788093 -0.021504964 -389.3715 0 1102700 -389.3715 -389.3715 3.903012e-05 3.3349349e-05 4.3963557e-05 3.9777455e-05 -389.3715 0 1102800 -389.3715 -389.3715 -2.0107602e-08 2.3226088e-07 -2.7892639e-07 -1.3657292e-08 -389.3715 0 1102801 -389.3715 -389.3715 9.2321728e-08 1.045945e-07 8.3271254e-08 8.9099429e-08 -389.3715 0 Loop time of 0.56058 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 = -389.370759811 -389.371503504 -389.371503504 Force two-norm initial, final = 0.17703 1.99568e-10 Force max component initial, final = 0.110726 1.24247e-10 Final line search alpha, max atom move = 1 1.24247e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47862 | 0.47862 | 0.47862 | 0.0 | 85.38 Neigh | 0.0092549 | 0.0092549 | 0.0092549 | 0.0 | 1.65 Comm | 0.017243 | 0.017243 | 0.017243 | 0.0 | 3.08 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.05457 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1102801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102801 -389.28923 -389.28923 157.60391 51.270744 9.9105728 411.63041 -389.28923 0 1102900 -389.29236 -389.29236 -7.5716843 -5.7617942 -4.5648039 -12.388455 -389.29236 0 1103000 -389.29238 -389.29238 0.73280143 1.4423289 0.46027904 0.2957964 -389.29238 0 1103100 -389.29238 -389.29238 0.29079512 0.60177394 -0.11902893 0.38964035 -389.29238 0 1103200 -389.29238 -389.29238 0.00083667492 0.012453184 0.0031648828 -0.013108042 -389.29238 0 1103300 -389.29238 -389.29238 -0.15412365 -0.15466359 -0.17596203 -0.13174532 -389.29238 0 1103331 -389.29238 -389.29238 -0.0051669587 -0.0029994321 -0.0075537489 -0.0049476952 -389.29238 0 Loop time of 0.336073 on 1 procs for 530 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 = -389.289225741 -389.292379415 -389.292379415 Force two-norm initial, final = 0.536306 1.39372e-05 Force max component initial, final = 0.488913 8.97362e-06 Final line search alpha, max atom move = 1 8.97362e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27745 | 0.27745 | 0.27745 | 0.0 | 82.56 Neigh | 0.01569 | 0.01569 | 0.01569 | 0.0 | 4.67 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 3.20 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.03169 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1103331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103331 -389.18779 -389.18779 306.37137 181.68056 69.699987 667.73357 -389.18779 0 1103400 -389.19413 -389.19413 5.7976222 -16.75701 24.11172 10.038157 -389.19413 0 1103500 -389.19422 -389.19422 -0.44720971 -1.163198 -0.23307754 0.054646384 -389.19422 0 1103600 -389.19423 -389.19423 0.52151946 0.82967999 0.46565921 0.26921919 -389.19423 0 1103700 -389.19423 -389.19423 -1.7334366 -1.7084611 -1.8910959 -1.6007526 -389.19423 0 1103800 -389.19423 -389.19423 -0.0164867 -0.013898168 -0.02059508 -0.014966852 -389.19423 0 1103874 -389.19423 -389.19423 0.0031509276 0.0082968545 -0.0029972946 0.0041532229 -389.19423 0 Loop time of 0.364 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187785676 -389.194227232 -389.194227232 Force two-norm initial, final = 0.876328 1.1646e-05 Force max component initial, final = 0.793275 9.8626e-06 Final line search alpha, max atom move = 1 9.8626e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29375 | 0.29375 | 0.29375 | 0.0 | 80.70 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 6.51 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 3.31 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.12 Other | | 0.03396 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1103874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103874 -389.07777 -389.07777 330.01284 142.68784 61.963071 785.38761 -389.07777 0 1103900 -389.08546 -389.08546 44.681169 32.131547 46.767856 55.144105 -389.08546 0 1104000 -389.08593 -389.08593 -0.16032338 -2.0204283 -0.21965832 1.7591165 -389.08593 0 1104100 -389.08596 -389.08596 0.9034923 0.12056353 1.0966033 1.49331 -389.08596 0 1104200 -389.08596 -389.08596 -0.46408766 -0.84281522 -0.35868657 -0.1907612 -389.08596 0 1104300 -389.08596 -389.08596 -0.008377188 0.020734493 -0.14148455 0.095618491 -389.08596 0 1104400 -389.08596 -389.08596 -0.027929532 -0.028100446 -0.033639593 -0.022048559 -389.08596 0 1104482 -389.08596 -389.08596 0.00033846113 0.00021631947 -0.00024789489 0.0010469588 -389.08596 0 Loop time of 0.410957 on 1 procs for 608 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 = -389.077768019 -389.085963062 -389.085963062 Force two-norm initial, final = 1.00389 1.80011e-06 Force max component initial, final = 0.933474 1.24415e-06 Final line search alpha, max atom move = 1 1.24415e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32231 | 0.32231 | 0.32231 | 0.0 | 78.43 Neigh | 0.036438 | 0.036438 | 0.036438 | 0.0 | 8.87 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 3.43 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.03754 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104482 -388.96335 -388.96335 412.178 217.03772 120.86068 898.63559 -388.96335 0 1104500 -388.97221 -388.97221 18.253486 12.078905 11.236218 31.445334 -388.97221 0 1104600 -388.97355 -388.97355 -15.829785 -33.261299 -3.8969371 -10.331117 -388.97355 0 1104700 -388.97365 -388.97365 -0.044689179 0.095001639 -0.001889783 -0.22717939 -388.97365 0 1104800 -388.97365 -388.97365 -0.053947335 -0.22131424 -0.061436161 0.1209084 -388.97365 0 1104900 -388.97365 -388.97365 -0.045884076 -0.050931296 -0.06127464 -0.025446292 -388.97365 0 1104988 -388.97365 -388.97365 -2.6827831e-06 3.5148996e-06 1.3599842e-05 -2.5163091e-05 -388.97365 0 Loop time of 0.360544 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 = -388.963350783 -388.973646171 -388.973646171 Force two-norm initial, final = 1.16052 1.47586e-07 Force max component initial, final = 1.06864 2.99216e-08 Final line search alpha, max atom move = 1 2.99216e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28189 | 0.28189 | 0.28189 | 0.0 | 78.18 Neigh | 0.031776 | 0.031776 | 0.031776 | 0.0 | 8.81 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 3.46 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.12 Other | | 0.03391 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 1104988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104988 -388.85543 -388.85543 486.54658 368.69729 189.3862 901.55625 -388.85543 0 1105000 -388.86453 -388.86453 -11.036103 16.158486 -114.58075 65.313954 -388.86453 0 1105100 -388.86644 -388.86644 -29.284602 -45.257134 -2.058198 -40.538475 -388.86644 0 1105200 -388.86652 -388.86652 -2.6609205 -2.2510814 -4.9158681 -0.81581191 -388.86652 0 1105300 -388.86652 -388.86652 -0.62709807 -0.098569199 -0.29705914 -1.4856659 -388.86652 0 1105400 -388.86652 -388.86652 -0.0054248037 -0.030469437 0.0093156506 0.0048793754 -388.86652 0 1105500 -388.86652 -388.86652 -0.00052151873 -0.00012360954 -0.00044454289 -0.00099640376 -388.86652 0 1105600 -388.86652 -388.86652 5.7559905e-06 2.9181358e-05 4.3629181e-06 -1.6276305e-05 -388.86652 0 1105700 -388.86652 -388.86652 2.3931856e-09 -4.6289853e-08 8.5399075e-10 5.2615419e-08 -388.86652 0 1105800 -388.86652 -388.86652 -1.6914714e-07 -2.8274739e-07 -1.7221866e-07 -5.2475364e-08 -388.86652 0 1105900 -388.86652 -388.86652 -2.3446467e-08 -3.6277008e-08 -1.5743489e-08 -1.8318903e-08 -388.86652 0 1105962 -388.86652 -388.86652 1.2553549e-08 1.5288854e-08 1.7153344e-08 5.2184491e-09 -388.86652 0 Loop time of 0.643544 on 1 procs for 974 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 = -388.855425856 -388.866520559 -388.866520559 Force two-norm initial, final = 1.23219 2.80943e-11 Force max component initial, final = 1.07282 2.0426e-11 Final line search alpha, max atom move = 1 2.0426e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53858 | 0.53858 | 0.53858 | 0.0 | 83.69 Neigh | 0.019581 | 0.019581 | 0.019581 | 0.0 | 3.04 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 3.19 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.12 Other | | 0.0639 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105962 -388.76243 -388.76243 453.94136 306.20371 193.45795 862.16243 -388.76243 0 1106000 -388.77318 -388.77318 -29.267523 -11.018813 -44.491734 -32.292022 -388.77318 0 1106100 -388.77382 -388.77382 6.9478013 -9.8126395 33.098103 -2.4420599 -388.77382 0 1106200 -388.77385 -388.77385 -3.1379601 -3.7438926 -3.5659114 -2.1040763 -388.77385 0 1106300 -388.77385 -388.77385 -2.3223318 -0.9583169 -3.9795516 -2.0291268 -388.77385 0 1106400 -388.77385 -388.77385 0.0079012989 0.012986866 0.017343227 -0.0066261961 -388.77385 0 1106500 -388.77385 -388.77385 0.0031672296 0.0095254651 0.0010386357 -0.0010624119 -388.77385 0 1106600 -388.77385 -388.77385 0.024965814 0.00061036458 0.028328965 0.045958113 -388.77385 0 1106700 -388.77385 -388.77385 0.026338659 0.017586677 0.036695631 0.024733669 -388.77385 0 1106742 -388.77385 -388.77385 0.00066887011 0.00088437716 0.00098687947 0.00013535371 -388.77385 0 Loop time of 0.508512 on 1 procs for 780 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 = -388.762433639 -388.773849271 -388.773849271 Force two-norm initial, final = 1.15969 1.67172e-06 Force max component initial, final = 1.02678 1.17624e-06 Final line search alpha, max atom move = 1 1.17624e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41079 | 0.41079 | 0.41079 | 0.0 | 80.78 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 6.50 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.31 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.04709 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 105 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 : 1106742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106742 -388.79734 -388.79734 -71.900065 16.693611 -105.74867 -126.64513 -388.79734 0 1106800 -388.79784 -388.79784 -0.92454407 3.101902 -7.6403104 1.7647762 -388.79784 0 1106900 -388.79786 -388.79786 0.42319361 0.38914517 0.62005095 0.2603847 -388.79786 0 1107000 -388.79786 -388.79786 -0.14365665 -0.23292809 -0.18783878 -0.010203082 -388.79786 0 1107100 -388.79786 -388.79786 -0.014837043 0.030672511 -0.021819335 -0.053364305 -388.79786 0 1107197 -388.79786 -388.79786 -0.0088630037 -0.0056370694 -0.011710115 -0.0092418271 -388.79786 0 Loop time of 0.308077 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 = -388.797341043 -388.797860595 -388.797860595 Force two-norm initial, final = 0.207965 1.90983e-05 Force max component initial, final = 0.150963 1.39578e-05 Final line search alpha, max atom move = 1 1.39578e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25323 | 0.25323 | 0.25323 | 0.0 | 82.20 Neigh | 0.014571 | 0.014571 | 0.014571 | 0.0 | 4.73 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 3.27 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.12 Other | | 0.02976 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 1107197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107197 -388.71108 -388.71108 377.17914 302.92885 111.96431 716.64427 -388.71108 0 1107200 -388.71179 -388.71179 506.51193 498.91204 493.19525 527.42851 -388.71179 0 1107300 -388.72022 -388.72022 -16.016477 -16.761494 -16.807986 -14.479949 -388.72022 0 1107400 -388.72067 -388.72067 -2.4034078 -1.743086 -3.375447 -2.0916905 -388.72067 0 1107500 -388.72068 -388.72068 0.93104368 0.4826237 1.0121113 1.298396 -388.72068 0 1107600 -388.72068 -388.72068 0.26455911 -0.02737454 0.96148816 -0.14043628 -388.72068 0 1107700 -388.72068 -388.72068 0.21398049 0.11030451 0.29948562 0.23215135 -388.72068 0 1107800 -388.72068 -388.72068 0.015331438 0.013128594 0.017895892 0.014969829 -388.72068 0 1107899 -388.72068 -388.72068 -0.0095075215 -0.010736119 -0.008521198 -0.0092652474 -388.72068 0 Loop time of 0.508945 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.711076665 -388.720679673 -388.720679673 Force two-norm initial, final = 0.975007 2.56828e-05 Force max component initial, final = 0.854102 1.28062e-05 Final line search alpha, max atom move = 1 1.28062e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38697 | 0.38697 | 0.38697 | 0.0 | 76.03 Neigh | 0.057278 | 0.057278 | 0.057278 | 0.0 | 11.25 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 3.55 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.11 Other | | 0.04593 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107899 -388.65354 -388.65354 329.59725 303.56881 107.86108 577.36188 -388.65354 0 1107900 -388.6537 -388.6537 -130.62901 -155.40323 -269.85798 33.374186 -388.6537 0 1108000 -388.66398 -388.66398 0.29596205 -1.752206 2.131564 0.50852808 -388.66398 0 1108100 -388.66414 -388.66414 0.057455503 -0.10919975 1.4964108 -1.2148446 -388.66414 0 1108200 -388.66415 -388.66415 0.25893157 -0.28782463 0.2936142 0.77100515 -388.66415 0 1108300 -388.66415 -388.66415 1.0111826 1.0186706 1.0561939 0.9586832 -388.66415 0 1108400 -388.66415 -388.66415 0.11221087 0.16634506 0.121706 0.048581563 -388.66415 0 1108500 -388.66415 -388.66415 0.005675914 -0.0085400233 0.012129341 0.013438425 -388.66415 0 1108600 -388.66415 -388.66415 0.010956055 -0.00066534843 0.018422819 0.015110694 -388.66415 0 1108700 -388.66415 -388.66415 4.4137427e-05 0.0016020968 -0.00084900939 -0.00062067514 -388.66415 0 1108800 -388.66415 -388.66415 2.9785952e-06 -4.5707129e-06 1.9159668e-05 -5.6531693e-06 -388.66415 0 1108900 -388.66415 -388.66415 -1.5532618e-08 7.071345e-09 -4.8589098e-08 -5.0801013e-09 -388.66415 0 1108966 -388.66415 -388.66415 2.1125265e-09 1.1474638e-08 -1.4826897e-09 -3.6543688e-09 -388.66415 0 Loop time of 0.677812 on 1 procs for 1067 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 = -388.653541012 -388.66415437 -388.66415437 Force two-norm initial, final = 0.820629 1.95335e-11 Force max component initial, final = 0.688714 1.37042e-11 Final line search alpha, max atom move = 1 1.37042e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5636 | 0.5636 | 0.5636 | 0.0 | 83.15 Neigh | 0.026264 | 0.026264 | 0.026264 | 0.0 | 3.87 Comm | 0.021907 | 0.021907 | 0.021907 | 0.0 | 3.23 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.14 Other | | 0.06493 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1108966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108966 -388.62028 -388.62028 233.73594 273.76942 67.408788 360.02963 -388.62028 0 1109000 -388.62563 -388.62563 39.18098 76.714669 -23.062761 63.891032 -388.62563 0 1109100 -388.6266 -388.6266 11.366873 1.7303415 16.974214 15.396062 -388.6266 0 1109200 -388.62663 -388.62663 0.3943793 1.2474792 -0.09432617 0.029984858 -388.62663 0 1109300 -388.62663 -388.62663 0.18638415 -0.41011003 0.56009744 0.40916504 -388.62663 0 1109400 -388.62663 -388.62663 0.28690748 0.23361013 0.62010501 0.0070072947 -388.62663 0 1109500 -388.62663 -388.62663 0.19225454 0.47217495 0.13184103 -0.027252357 -388.62663 0 1109600 -388.62663 -388.62663 0.11655868 0.18316591 0.0138796 0.15263053 -388.62663 0 1109700 -388.62663 -388.62663 0.0088218329 0.18797743 -0.023833236 -0.1376787 -388.62663 0 1109800 -388.62663 -388.62663 -0.0065138253 -0.0055500168 -0.0072098699 -0.0067815894 -388.62663 0 1109900 -388.62663 -388.62663 -0.00020777615 -0.00023299748 -0.00020924908 -0.00018108188 -388.62663 0 1110000 -388.62663 -388.62663 -6.3252014e-07 -2.8117171e-06 5.807629e-06 -4.8934724e-06 -388.62663 0 1110100 -388.62663 -388.62663 -2.0925586e-06 -2.2893408e-06 -1.9380884e-06 -2.0502465e-06 -388.62663 0 1110200 -388.62663 -388.62663 -7.931801e-09 -7.4017872e-09 -9.0390153e-09 -7.3546004e-09 -388.62663 0 1110300 -388.62663 -388.62663 -1.153356e-08 -1.1969794e-09 -1.938563e-08 -1.4018072e-08 -388.62663 0 1110400 -388.62663 -388.62663 1.4041629e-09 2.9249526e-09 7.5877421e-10 5.287617e-10 -388.62663 0 1110452 -388.62663 -388.62663 -5.3236951e-09 -6.526837e-09 -5.357747e-09 -4.0865013e-09 -388.62663 0 Loop time of 0.942735 on 1 procs for 1486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620283489 -388.626632041 -388.626632041 Force two-norm initial, final = 0.571201 1.1291e-11 Force max component initial, final = 0.42997 7.80005e-12 Final line search alpha, max atom move = 1 7.80005e-12 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79352 | 0.79352 | 0.79352 | 0.0 | 84.17 Neigh | 0.024138 | 0.024138 | 0.024138 | 0.0 | 2.56 Comm | 0.029753 | 0.029753 | 0.029753 | 0.0 | 3.16 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.13 Other | | 0.09387 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 1110452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110452 -388.59968 -388.59968 310.89494 381.66843 75.189787 475.82661 -388.59968 0 1110500 -388.60646 -388.60646 -91.15057 -167.91715 -81.307966 -24.226594 -388.60646 0 1110600 -388.60927 -388.60927 14.329148 -15.712422 22.789847 35.910018 -388.60927 0 1110700 -388.61066 -388.61066 -8.5135355 -8.6638056 -10.348866 -6.5279348 -388.61066 0 1110800 -388.6107 -388.6107 0.82742896 0.31469482 1.8207575 0.34683454 -388.6107 0 1110900 -388.61071 -388.61071 0.16553079 0.02517317 0.22340214 0.24801706 -388.61071 0 1111000 -388.61071 -388.61071 0.27084991 0.033741718 0.6911376 0.087670423 -388.61071 0 1111100 -388.61071 -388.61071 0.11425658 -0.072739427 0.21134625 0.20416293 -388.61071 0 1111200 -388.61071 -388.61071 -0.20902525 -0.26873122 -0.17276464 -0.18557989 -388.61071 0 1111300 -388.61071 -388.61071 -0.2451206 -0.32450681 -0.17539381 -0.23546118 -388.61071 0 1111400 -388.61071 -388.61071 -0.021227302 -0.025150343 -0.12169875 0.083167182 -388.61071 0 1111500 -388.61071 -388.61071 -0.23066559 -0.2764971 -0.22125975 -0.19423993 -388.61071 0 1111600 -388.61071 -388.61071 2.079288e-05 -9.7317134e-05 -0.00012678414 0.00028647992 -388.61071 0 1111700 -388.61071 -388.61071 -2.4570708e-05 -2.8724657e-05 -2.7097582e-05 -1.7889885e-05 -388.61071 0 1111753 -388.61071 -388.61071 1.5657943e-08 1.13579e-07 -1.1611903e-08 -5.4993269e-08 -388.61071 0 Loop time of 0.87079 on 1 procs for 1301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599676842 -388.610710441 -388.610710441 Force two-norm initial, final = 0.750876 2.3779e-09 Force max component initial, final = 0.568725 5.89426e-10 Final line search alpha, max atom move = 1 5.89426e-10 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68686 | 0.68686 | 0.68686 | 0.0 | 78.88 Neigh | 0.072893 | 0.072893 | 0.072893 | 0.0 | 8.37 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 3.41 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.12 Other | | 0.08006 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 221 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111753 -388.61854 -388.61854 185.26425 174.94115 117.87388 262.97773 -388.61854 0 1111800 -388.62008 -388.62008 5.1529856 5.5923529 6.1072894 3.7593145 -388.62008 0 1111900 -388.62031 -388.62031 -2.3444861 -7.1277114 2.3600791 -2.265826 -388.62031 0 1112000 -388.62031 -388.62031 -0.46790106 -0.32140925 -0.14658865 -0.93570529 -388.62031 0 1112100 -388.62031 -388.62031 -0.045830525 -0.1281284 0.082362962 -0.091726141 -388.62031 0 1112200 -388.62031 -388.62031 -0.00030438937 -0.0055858377 0.0028979979 0.0017746717 -388.62031 0 1112300 -388.62031 -388.62031 -8.8748763e-06 -2.6723871e-05 2.4455577e-06 -2.3463155e-06 -388.62031 0 1112400 -388.62031 -388.62031 -1.1717922e-08 -2.1997505e-08 3.9849539e-09 -1.7141214e-08 -388.62031 0 1112500 -388.62031 -388.62031 -1.1897408e-08 -1.5503602e-08 -1.2844028e-08 -7.344593e-09 -388.62031 0 1112554 -388.62031 -388.62031 -1.7899788e-09 8.2800398e-10 -6.3355967e-09 1.3765641e-10 -388.62031 0 Loop time of 0.519907 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618544552 -388.620313707 -388.620313707 Force two-norm initial, final = 0.411195 8.0971e-12 Force max component initial, final = 0.315209 7.59779e-12 Final line search alpha, max atom move = 1 7.59779e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42041 | 0.42041 | 0.42041 | 0.0 | 80.86 Neigh | 0.032031 | 0.032031 | 0.032031 | 0.0 | 6.16 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 3.31 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.12 Other | | 0.04949 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 93 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112554 -388.62583 -388.62583 138.76231 118.72283 126.71581 170.84829 -388.62583 0 1112600 -388.6265 -388.6265 3.5263275 8.4562471 -29.884745 32.00748 -388.6265 0 1112700 -388.62655 -388.62655 -0.36633525 -0.39126051 -0.38275614 -0.3249891 -388.62655 0 1112800 -388.62655 -388.62655 -0.10544334 -0.17744578 -0.025378844 -0.1135054 -388.62655 0 1112900 -388.62655 -388.62655 -0.089167017 -0.16120333 -0.055596716 -0.050701004 -388.62655 0 1113000 -388.62655 -388.62655 0.00077401096 -0.013690674 0.017087271 -0.0010745648 -388.62655 0 1113100 -388.62655 -388.62655 -6.8827162e-06 -6.4607501e-05 -4.0876273e-05 8.4835625e-05 -388.62655 0 1113200 -388.62655 -388.62655 -1.3443495e-06 -1.4720447e-07 -1.4826666e-06 -2.4031776e-06 -388.62655 0 1113209 -388.62655 -388.62655 9.6374143e-08 1.1148837e-07 -4.8945122e-07 6.6708529e-07 -388.62655 0 Loop time of 0.422399 on 1 procs for 655 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 = -388.625834026 -388.626553353 -388.626553353 Force two-norm initial, final = 0.296072 5.50101e-09 Force max component initial, final = 0.204897 1.33139e-09 Final line search alpha, max atom move = 1 1.33139e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34804 | 0.34804 | 0.34804 | 0.0 | 82.40 Neigh | 0.018221 | 0.018221 | 0.018221 | 0.0 | 4.31 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 3.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.13 Other | | 0.04122 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1113209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113209 -388.62606 -388.62606 -14.009349 -10.824847 -15.777476 -15.425725 -388.62606 0 1113300 -388.62607 -388.62607 0.08012693 0.020355583 0.074191651 0.14583356 -388.62607 0 1113400 -388.62607 -388.62607 0.26328902 0.52577963 -0.19664736 0.4607348 -388.62607 0 1113500 -388.62607 -388.62607 0.078618185 0.12830783 0.058647225 0.048899501 -388.62607 0 1113600 -388.62607 -388.62607 -0.0013940677 0.00034495136 -0.00030652925 -0.0042206252 -388.62607 0 1113614 -388.62607 -388.62607 -0.00074405092 5.7263509e-05 -0.0056472145 0.0033577982 -388.62607 0 Loop time of 0.251672 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 = -388.626062001 -388.626067923 -388.626067923 Force two-norm initial, final = 0.0297958 1.36354e-05 Force max component initial, final = 0.0189291 6.77512e-06 Final line search alpha, max atom move = 1 6.77512e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21697 | 0.21697 | 0.21697 | 0.0 | 86.21 Neigh | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.49 Comm | 0.0076883 | 0.0076883 | 0.0076883 | 0.0 | 3.05 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.13 Other | | 0.02538 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1113614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113614 -388.61847 -388.61847 -142.26435 -124.86427 -127.10967 -174.81913 -388.61847 0 1113700 -388.61924 -388.61924 1.4929291 0.31306154 -7.7951552 11.960881 -388.61924 0 1113800 -388.61927 -388.61927 -0.46955733 -1.2261508 0.013435551 -0.19595674 -388.61927 0 1113900 -388.61928 -388.61928 0.046448573 0.070781792 -0.0012928504 0.069856778 -388.61928 0 1114000 -388.61928 -388.61928 -0.056770673 -0.09104637 0.03317295 -0.1124386 -388.61928 0 1114100 -388.61928 -388.61928 -0.002354161 -0.0031348407 -0.0040010492 7.340695e-05 -388.61928 0 1114145 -388.61928 -388.61928 -0.00085148848 -0.00072427944 -0.00098683306 -0.00084335293 -388.61928 0 Loop time of 0.346046 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 = -388.618474898 -388.61927883 -388.61927883 Force two-norm initial, final = 0.303384 2.48845e-06 Force max component initial, final = 0.209733 1.18342e-06 Final line search alpha, max atom move = 1 1.18342e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27688 | 0.27688 | 0.27688 | 0.0 | 80.01 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 7.49 Comm | 0.011368 | 0.011368 | 0.011368 | 0.0 | 3.29 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03138 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114145 -388.60852 -388.60852 -224.24045 -183.29516 -123.38575 -366.04045 -388.60852 0 1114200 -388.61278 -388.61278 -8.4079995 -18.390379 -20.22337 13.38975 -388.61278 0 1114300 -388.61518 -388.61518 10.071044 -2.7036272 20.895525 12.021235 -388.61518 0 1114400 -388.61533 -388.61533 1.2573696 0.85099069 1.6521057 1.2690123 -388.61533 0 1114500 -388.61533 -388.61533 -0.17339992 -0.15742483 -0.12923789 -0.23353704 -388.61533 0 1114600 -388.61533 -388.61533 0.090351827 0.075040837 0.10164054 0.094374109 -388.61533 0 1114700 -388.61533 -388.61533 0.0009148742 0.0084781472 -0.0048418652 -0.00089165933 -388.61533 0 1114800 -388.61533 -388.61533 -0.0025476842 -0.0046667686 0.0042698926 -0.0072461767 -388.61533 0 1114900 -388.61533 -388.61533 0.00013595414 -5.0897426e-06 0.0002868849 0.00012606727 -388.61533 0 1115000 -388.61533 -388.61533 1.1967756e-08 1.0216799e-07 -2.2313899e-07 1.5687427e-07 -388.61533 0 1115087 -388.61533 -388.61533 4.4869507e-10 -6.616575e-10 4.0491453e-10 1.6028282e-09 -388.61533 0 Loop time of 0.653314 on 1 procs for 942 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 = -388.608524573 -388.615334767 -388.615334767 Force two-norm initial, final = 0.519449 3.0309e-12 Force max component initial, final = 0.438922 1.92209e-12 Final line search alpha, max atom move = 1 1.92209e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51561 | 0.51561 | 0.51561 | 0.0 | 78.92 Neigh | 0.054294 | 0.054294 | 0.054294 | 0.0 | 8.31 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 3.35 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.0605 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 175 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 : 1115087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115087 -388.62015 -388.62015 -367.39161 -463.09999 -99.7089 -539.36593 -388.62015 0 1115100 -388.62481 -388.62481 -57.904941 -125.88681 26.167495 -73.99551 -388.62481 0 1115200 -388.62936 -388.62936 19.792533 43.562558 40.033977 -24.218937 -388.62936 0 1115300 -388.62973 -388.62973 -0.072020445 -0.26230246 0.65427503 -0.60803391 -388.62973 0 1115400 -388.62975 -388.62975 -0.38612741 -0.4977817 -0.59759262 -0.063007921 -388.62975 0 1115500 -388.62975 -388.62975 0.039965053 0.071949848 0.083956284 -0.036010973 -388.62975 0 1115600 -388.62975 -388.62975 -0.0018229533 0.062160207 0.0030779949 -0.070707062 -388.62975 0 1115700 -388.62975 -388.62975 0.037656982 0.031525951 0.039506416 0.041938578 -388.62975 0 1115800 -388.62975 -388.62975 0.01740764 0.0088258164 0.021637067 0.021760035 -388.62975 0 1115900 -388.62975 -388.62975 3.0053296e-05 3.5653437e-06 0.00011367922 -2.7084677e-05 -388.62975 0 1116000 -388.62975 -388.62975 6.9788354e-08 -1.1004055e-08 2.4983354e-07 -2.9464429e-08 -388.62975 0 1116100 -388.62975 -388.62975 -8.8443489e-10 -3.8323023e-09 1.5040502e-08 -1.3861504e-08 -388.62975 0 1116167 -388.62975 -388.62975 3.0500843e-09 -1.8430616e-10 6.2175564e-09 3.1170026e-09 -388.62975 0 Loop time of 0.709914 on 1 procs for 1080 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 = -388.620152876 -388.629745904 -388.629745904 Force two-norm initial, final = 0.872612 9.57433e-12 Force max component initial, final = 0.645786 7.43075e-12 Final line search alpha, max atom move = 1 7.43075e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58345 | 0.58345 | 0.58345 | 0.0 | 82.19 Neigh | 0.034648 | 0.034648 | 0.034648 | 0.0 | 4.88 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 3.23 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.13 Other | | 0.06777 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116167 -388.658 -388.658 -334.21167 -314.34211 -84.862437 -603.43045 -388.658 0 1116200 -388.66637 -388.66637 -19.616769 -5.9517701 -63.501445 10.602908 -388.66637 0 1116300 -388.6679 -388.6679 2.044703 5.7362459 6.6902146 -6.2923514 -388.6679 0 1116400 -388.66816 -388.66816 14.1759 13.993812 13.962422 14.571466 -388.66816 0 1116500 -388.66817 -388.66817 0.4856137 0.32051251 1.1172457 0.019082882 -388.66817 0 1116600 -388.66817 -388.66817 -0.04715345 -0.050631826 -0.038362213 -0.052466312 -388.66817 0 1116700 -388.66817 -388.66817 -0.00030814447 -0.0008975393 -0.00086892751 0.0008420334 -388.66817 0 1116800 -388.66817 -388.66817 0.0011997645 -0.00011873293 0.0043298449 -0.00061181839 -388.66817 0 1116857 -388.66817 -388.66817 -1.648803e-05 1.1130225e-05 -6.5020831e-06 -5.4092234e-05 -388.66817 0 Loop time of 0.473862 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658002741 -388.668172453 -388.668172453 Force two-norm initial, final = 0.838204 1.41071e-07 Force max component initial, final = 0.721411 6.4688e-08 Final line search alpha, max atom move = 1 6.4688e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36953 | 0.36953 | 0.36953 | 0.0 | 77.98 Neigh | 0.044216 | 0.044216 | 0.044216 | 0.0 | 9.33 Comm | 0.016386 | 0.016386 | 0.016386 | 0.0 | 3.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.04305 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 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 : 1116857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116857 -388.7184 -388.7184 -305.77578 -281.45612 -104.31395 -531.55729 -388.7184 0 1116900 -388.72677 -388.72677 -192.52532 -114.8945 -187.10511 -275.57635 -388.72677 0 1117000 -388.72865 -388.72865 -74.924039 -57.708852 -72.84348 -94.219787 -388.72865 0 1117100 -388.72898 -388.72898 -3.8531954 -26.840597 11.106327 4.1746841 -388.72898 0 1117200 -388.72901 -388.72901 -0.12507222 0.082688663 -0.36601906 -0.091886257 -388.72901 0 1117300 -388.72902 -388.72902 -0.6497531 -0.94745323 -0.60070303 -0.40110304 -388.72902 0 1117400 -388.72902 -388.72902 0.07041383 0.25228519 -0.0083779936 -0.032665706 -388.72902 0 1117500 -388.72902 -388.72902 -0.097740245 -0.15483681 -0.13059293 -0.0077910008 -388.72902 0 1117600 -388.72902 -388.72902 0.026379399 -0.0092570686 0.049023263 0.039372003 -388.72902 0 1117700 -388.72902 -388.72902 9.8856296e-05 -0.00047361499 0.00032750569 0.00044267818 -388.72902 0 1117800 -388.72902 -388.72902 7.6226053e-07 -2.9264844e-06 1.9853366e-05 -1.46401e-05 -388.72902 0 1117900 -388.72902 -388.72902 -3.1230089e-07 -9.818516e-07 -2.3843086e-08 6.8792022e-08 -388.72902 0 1117914 -388.72902 -388.72902 -4.0384977e-09 1.7011502e-07 -8.5416063e-08 -9.6814455e-08 -388.72902 0 Loop time of 0.750112 on 1 procs for 1057 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 = -388.71839905 -388.729015612 -388.729015612 Force two-norm initial, final = 0.756499 4.41946e-10 Force max component initial, final = 0.634717 2.02894e-10 Final line search alpha, max atom move = 0.5 1.01447e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57343 | 0.57343 | 0.57343 | 0.0 | 76.45 Neigh | 0.08223 | 0.08223 | 0.08223 | 0.0 | 10.96 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 3.51 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.11 Other | | 0.06708 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 266 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117914 -388.80063 -388.80063 -284.07895 -267.48493 -118.95189 -465.80005 -388.80063 0 1118000 -388.8086 -388.8086 5.2637976 -6.730782 17.366929 5.1552463 -388.8086 0 1118100 -388.80884 -388.80884 -2.0319134 -1.4399566 -5.4954313 0.83964779 -388.80884 0 1118200 -388.80884 -388.80884 -1.3522903 -1.3307024 -0.788973 -1.9371955 -388.80884 0 1118300 -388.80884 -388.80884 -0.041925626 -0.04107378 -0.037423822 -0.047279274 -388.80884 0 1118355 -388.80884 -388.80884 0.0065672934 -0.010621331 0.01435579 0.015967421 -388.80884 0 Loop time of 0.327406 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 = -388.800627812 -388.808842871 -388.808842871 Force two-norm initial, final = 0.691661 2.95255e-05 Force max component initial, final = 0.55557 1.90453e-05 Final line search alpha, max atom move = 1 1.90453e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24846 | 0.24846 | 0.24846 | 0.0 | 75.89 Neigh | 0.036911 | 0.036911 | 0.036911 | 0.0 | 11.27 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 3.49 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.12 Other | | 0.03013 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 1118355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118355 -388.8934 -388.8934 -328.32726 -288.71943 -136.47669 -559.78566 -388.8934 0 1118400 -388.90189 -388.90189 48.415601 86.176327 53.24087 5.8296053 -388.90189 0 1118500 -388.90295 -388.90295 -4.3195296 -11.761634 0.24851325 -1.4454686 -388.90295 0 1118600 -388.90299 -388.90299 -1.8514572 -0.27602102 -1.6787953 -3.5995553 -388.90299 0 1118700 -388.90299 -388.90299 -2.3207696 -4.2690811 -2.6962452 0.0030173697 -388.90299 0 1118800 -388.90299 -388.90299 -1.0537486 -1.2558295 -0.2896736 -1.6157427 -388.90299 0 1118900 -388.90299 -388.90299 -0.25101641 -0.586228 -0.23030466 0.063483434 -388.90299 0 1119000 -388.90299 -388.90299 -0.24786411 -0.36176938 -0.43484231 0.05301934 -388.90299 0 1119100 -388.90299 -388.90299 -0.30996346 -0.23790971 -0.16459546 -0.52738522 -388.90299 0 1119200 -388.90299 -388.90299 -0.0093454933 -0.013535361 0.0188286 -0.033329719 -388.90299 0 1119300 -388.90299 -388.90299 -0.092567596 -0.11531273 -0.094269931 -0.068120129 -388.90299 0 1119391 -388.90299 -388.90299 0.0021042078 -0.00084116817 0.0045142168 0.0026395747 -388.90299 0 Loop time of 0.71171 on 1 procs for 1036 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 = -388.893398464 -388.902994933 -388.902994933 Force two-norm initial, final = 0.808884 2.21383e-05 Force max component initial, final = 0.667132 5.37458e-06 Final line search alpha, max atom move = 1 5.37458e-06 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56373 | 0.56373 | 0.56373 | 0.0 | 79.21 Neigh | 0.057761 | 0.057761 | 0.057761 | 0.0 | 8.12 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 3.35 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.12 Other | | 0.06534 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 178 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 : 1119391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119391 -389.00765 -389.00765 -507.75489 -363.48818 -218.91429 -940.8622 -389.00765 0 1119400 -389.0161 -389.0161 -81.244289 -110.7406 -139.35378 6.3615078 -389.0161 0 1119500 -389.02259 -389.02259 10.250703 4.5580635 17.148721 9.0453253 -389.02259 0 1119600 -389.02307 -389.02307 3.9372316 0.480517 7.5528328 3.7783451 -389.02307 0 1119700 -389.02307 -389.02307 2.7943006 0.20151931 6.8074412 1.3739412 -389.02307 0 1119800 -389.02308 -389.02308 0.017152333 0.17790807 -0.1039337 -0.02251737 -389.02308 0 1119900 -389.02308 -389.02308 -0.00030040124 -0.027829755 -0.0072351831 0.034163734 -389.02308 0 1120000 -389.02308 -389.02308 8.1384724e-07 -0.00022708051 3.2174509e-06 0.0002263046 -389.02308 0 1120087 -389.02308 -389.02308 -0.00016325451 -0.00020539762 -4.9654426e-06 -0.00027940048 -389.02308 0 Loop time of 0.474816 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007647899 -389.023075235 -389.023075235 Force two-norm initial, final = 1.26943 4.1351e-07 Force max component initial, final = 1.12017 3.32683e-07 Final line search alpha, max atom move = 1 3.32683e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37817 | 0.37817 | 0.37817 | 0.0 | 79.65 Neigh | 0.037305 | 0.037305 | 0.037305 | 0.0 | 7.86 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.12 Other | | 0.04289 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120087 -389.14343 -389.14343 -360.97322 -158.85428 -114.72205 -809.34333 -389.14343 0 1120100 -389.15141 -389.15141 54.635238 61.553736 38.259663 64.092317 -389.15141 0 1120200 -389.15325 -389.15325 16.342065 23.136807 -2.6058954 28.495284 -389.15325 0 1120300 -389.15332 -389.15332 0.98981158 1.8896558 3.0254456 -1.9456667 -389.15332 0 1120400 -389.15333 -389.15333 1.1042885 0.86116293 0.92830856 1.5233939 -389.15333 0 1120500 -389.15333 -389.15333 -0.0277521 -0.24749026 -0.62949889 0.79373285 -389.15333 0 1120600 -389.15333 -389.15333 -0.011325301 -0.014123603 0.0072835094 -0.027135809 -389.15333 0 1120700 -389.15333 -389.15333 -0.0061458115 -0.0047525349 -0.0067860557 -0.0068988438 -389.15333 0 1120800 -389.15333 -389.15333 -3.4663544e-05 0.00059935562 -0.00014464069 -0.00055870556 -389.15333 0 1120824 -389.15333 -389.15333 -0.00013513696 -0.00017520968 0.00087562943 -0.0011058306 -389.15333 0 Loop time of 0.497316 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14342975 -389.153325934 -389.153325934 Force two-norm initial, final = 1.03738 1.7016e-06 Force max component initial, final = 0.962515 1.31537e-06 Final line search alpha, max atom move = 1 1.31537e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41193 | 0.41193 | 0.41193 | 0.0 | 82.83 Neigh | 0.021427 | 0.021427 | 0.021427 | 0.0 | 4.31 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 3.19 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.14 Other | | 0.04728 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120824 -389.27065 -389.27065 -253.4454 -49.403424 -50.470387 -660.46239 -389.27065 0 1120900 -389.2778 -389.2778 -1.6768858 -6.4191525 2.4245291 -1.0360342 -389.2778 0 1121000 -389.27788 -389.27788 -0.0081137711 -0.022308952 -0.12115934 0.11912698 -389.27788 0 1121100 -389.27788 -389.27788 -0.092797445 -0.029088417 0.0008148072 -0.25011873 -389.27788 0 1121200 -389.27788 -389.27788 -0.081402122 -0.079539684 -0.08230901 -0.082357672 -389.27788 0 1121300 -389.27788 -389.27788 0.00013816676 0.00087155319 0.00022491088 -0.0006819638 -389.27788 0 1121400 -389.27788 -389.27788 -4.1298723e-06 -8.0120165e-06 -5.3180543e-06 9.4045386e-07 -389.27788 0 1121436 -389.27788 -389.27788 2.0310121e-05 -1.7161767e-05 3.8884198e-05 3.9207932e-05 -389.27788 0 Loop time of 0.413227 on 1 procs for 612 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 = -389.270653029 -389.277879285 -389.277879285 Force two-norm initial, final = 0.83886 7.1188e-08 Force max component initial, final = 0.784957 4.66097e-08 Final line search alpha, max atom move = 1 4.66097e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33954 | 0.33954 | 0.33954 | 0.0 | 82.17 Neigh | 0.021155 | 0.021155 | 0.021155 | 0.0 | 5.12 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.14 Other | | 0.03866 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1121436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121436 -389.38429 -389.38429 -266.4779 -124.08918 -99.386168 -575.95835 -389.38429 0 1121500 -389.39016 -389.39016 -1.9209427 -39.860638 -11.997197 46.095007 -389.39016 0 1121600 -389.39027 -389.39027 4.6229603 7.0573907 1.9845033 4.8269868 -389.39027 0 1121700 -389.39028 -389.39028 -0.69274261 -1.2591459 0.064835764 -0.8839177 -389.39028 0 1121800 -389.39028 -389.39028 -0.86464798 -0.86828136 -0.87700958 -0.84865301 -389.39028 0 1121900 -389.39028 -389.39028 0.14092186 0.099932352 0.20135821 0.12147503 -389.39028 0 1122000 -389.39028 -389.39028 0.18533019 0.14257615 0.33186369 0.081550733 -389.39028 0 1122100 -389.39028 -389.39028 0.14253935 0.18841664 0.0092586776 0.22994274 -389.39028 0 1122200 -389.39028 -389.39028 0.00014847474 -0.0023338185 0.0017900154 0.00098922731 -389.39028 0 1122300 -389.39028 -389.39028 0.00056667547 -0.002812044 0.003921814 0.00059025636 -389.39028 0 1122335 -389.39028 -389.39028 -0.0016566422 -0.0032112569 -0.0011691273 -0.00058954231 -389.39028 0 Loop time of 0.596032 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384293042 -389.390279161 -389.390279161 Force two-norm initial, final = 0.756733 4.65951e-06 Force max component initial, final = 0.684228 3.81266e-06 Final line search alpha, max atom move = 1 3.81266e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48229 | 0.48229 | 0.48229 | 0.0 | 80.92 Neigh | 0.04032 | 0.04032 | 0.04032 | 0.0 | 6.76 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 3.23 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05332 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 132 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 : 1122335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122335 -389.47972 -389.47972 -122.85648 22.268885 -31.908479 -358.92984 -389.47972 0 1122400 -389.48274 -389.48274 0.9535012 3.1974678 1.4737321 -1.8106962 -389.48274 0 1122500 -389.48278 -389.48278 3.3943023 3.1572494 2.8375952 4.1880622 -389.48278 0 1122600 -389.48278 -389.48278 0.12638602 0.21287297 -0.058143185 0.22442829 -389.48278 0 1122700 -389.48278 -389.48278 -0.16446224 -0.19141849 -0.046151511 -0.25581672 -389.48278 0 1122800 -389.48278 -389.48278 -0.008160626 -0.013424808 -0.0026312852 -0.0084257848 -389.48278 0 1122852 -389.48278 -389.48278 -0.00074218583 0.0031969015 -0.004214164 -0.001209295 -389.48278 0 Loop time of 0.363924 on 1 procs for 517 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 = -389.479721279 -389.4827845 -389.4827845 Force two-norm initial, final = 0.470124 8.81217e-06 Force max component initial, final = 0.426216 5.0031e-06 Final line search alpha, max atom move = 1 5.0031e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29269 | 0.29269 | 0.29269 | 0.0 | 80.43 Neigh | 0.025246 | 0.025246 | 0.025246 | 0.0 | 6.94 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 3.25 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.12 Other | | 0.03364 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1122852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122852 -389.54529 -389.54529 -53.723435 87.844306 24.977108 -273.99172 -389.54529 0 1122900 -389.54653 -389.54653 -4.8925383 1.3363159 -1.9498728 -14.064058 -389.54653 0 1123000 -389.54656 -389.54656 -0.53913869 0.75920987 -2.0436971 -0.33292881 -389.54656 0 1123100 -389.54656 -389.54656 -0.11769184 -0.62385158 0.24831242 0.022463627 -389.54656 0 1123200 -389.54656 -389.54656 0.032004034 -0.36193463 0.27821443 0.1797323 -389.54656 0 1123300 -389.54656 -389.54656 -0.035304467 -0.030664871 -0.040209017 -0.035039511 -389.54656 0 1123400 -389.54656 -389.54656 -0.00025375351 -7.0255986e-05 -0.00037858024 -0.00031242431 -389.54656 0 1123500 -389.54656 -389.54656 5.0441586e-06 3.8380407e-05 -1.5606657e-05 -7.6412749e-06 -389.54656 0 1123580 -389.54656 -389.54656 5.3422301e-07 -1.4160439e-07 -5.8425677e-07 2.3285302e-06 -389.54656 0 Loop time of 0.478045 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545293796 -389.546558804 -389.546558804 Force two-norm initial, final = 0.362907 3.23498e-09 Force max component initial, final = 0.325281 2.76508e-09 Final line search alpha, max atom move = 1 2.76508e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40038 | 0.40038 | 0.40038 | 0.0 | 83.75 Neigh | 0.016665 | 0.016665 | 0.016665 | 0.0 | 3.49 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 3.13 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.04525 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1123580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123580 -389.57576 -389.57576 -15.507174 59.363097 63.89177 -169.77639 -389.57576 0 1123600 -389.57599 -389.57599 12.928674 -11.20339 13.48209 36.507323 -389.57599 0 1123700 -389.57604 -389.57604 1.2335791 1.9249111 1.9162862 -0.14046021 -389.57604 0 1123800 -389.57604 -389.57604 0.7472873 2.8220167 -0.32484021 -0.25531455 -389.57604 0 1123900 -389.57604 -389.57604 0.50362249 1.1199548 -0.30491352 0.69582616 -389.57604 0 1124000 -389.57604 -389.57604 -0.14296631 -0.088677497 -0.1657666 -0.17445484 -389.57604 0 1124100 -389.57604 -389.57604 -0.42307404 -0.227948 -0.72250233 -0.3187718 -389.57604 0 1124200 -389.57604 -389.57604 -0.20156732 -0.053610586 -0.30058945 -0.25050192 -389.57604 0 1124300 -389.57604 -389.57604 -0.037022124 0.17161929 -0.19289965 -0.089786008 -389.57604 0 1124400 -389.57604 -389.57604 -0.0026670649 -0.0039899285 -0.0035425758 -0.00046869046 -389.57604 0 1124500 -389.57604 -389.57604 0.00010261329 0.00010147926 5.5185532e-05 0.00015117509 -389.57604 0 1124516 -389.57604 -389.57604 0.00016500152 0.00016098446 0.00017585696 0.00015816315 -389.57604 0 Loop time of 0.587797 on 1 procs for 936 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 = -389.575761831 -389.576042542 -389.576042542 Force two-norm initial, final = 0.230418 3.40902e-07 Force max component initial, final = 0.201541 2.08734e-07 Final line search alpha, max atom move = 1 2.08734e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50457 | 0.50457 | 0.50457 | 0.0 | 85.84 Neigh | 0.008244 | 0.008244 | 0.008244 | 0.0 | 1.40 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.01 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.05636 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1124516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124516 -389.57544 -389.57544 67.372128 30.718295 94.476083 76.922008 -389.57544 0 1124600 -389.57556 -389.57556 1.9117856 0.67657716 1.2621646 3.796615 -389.57556 0 1124700 -389.57556 -389.57556 0.90945631 0.79179102 1.0345071 0.9020708 -389.57556 0 1124800 -389.57556 -389.57556 0.49705754 0.10669019 0.33811398 1.0463684 -389.57556 0 1124900 -389.57556 -389.57556 0.11808324 0.18296192 0.15457733 0.016710467 -389.57556 0 1125000 -389.57556 -389.57556 0.00067577758 0.0033187585 -0.0031318018 0.0018403761 -389.57556 0 1125048 -389.57556 -389.57556 -9.3260703e-06 0.00034044987 0.00023753757 -0.00060596565 -389.57556 0 Loop time of 0.342716 on 1 procs for 532 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 = -389.575435696 -389.575563306 -389.575563306 Force two-norm initial, final = 0.154418 1.05991e-06 Force max component initial, final = 0.112148 7.19348e-07 Final line search alpha, max atom move = 1 7.19348e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29582 | 0.29582 | 0.29582 | 0.0 | 86.32 Neigh | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.51 Comm | 0.010529 | 0.010529 | 0.010529 | 0.0 | 3.07 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03409 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125048 -389.55017 -389.55017 107.80743 2.7095642 101.20877 219.50397 -389.55017 0 1125100 -389.5508 -389.5508 -3.0216525 -8.8663927 1.0570715 -1.2556364 -389.5508 0 1125200 -389.55082 -389.55082 0.014046962 0.17453706 0.34176836 -0.47416453 -389.55082 0 1125300 -389.55082 -389.55082 0.19664514 0.017575813 -0.028796605 0.60115621 -389.55082 0 1125400 -389.55082 -389.55082 0.018975421 0.17294116 -0.047404398 -0.068610496 -389.55082 0 1125500 -389.55082 -389.55082 -0.076021957 -0.07553321 -0.068211201 -0.084321459 -389.55082 0 1125600 -389.55082 -389.55082 0.00067270198 0.00066693447 0.00066344071 0.00068773076 -389.55082 0 1125700 -389.55082 -389.55082 -4.4871425e-06 -5.009981e-06 -4.2345366e-06 -4.2169097e-06 -389.55082 0 1125800 -389.55082 -389.55082 1.6989565e-06 1.6292537e-06 1.857371e-06 1.6102447e-06 -389.55082 0 1125900 -389.55082 -389.55082 -3.2562695e-08 -3.3958026e-08 -3.8888344e-08 -2.4841716e-08 -389.55082 0 1125905 -389.55082 -389.55082 3.4692484e-08 5.4086427e-08 3.9942312e-08 1.0048713e-08 -389.55082 0 Loop time of 0.557545 on 1 procs for 857 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 = -389.55016688 -389.550817736 -389.550817736 Force two-norm initial, final = 0.299527 8.09177e-11 Force max component initial, final = 0.260584 6.42235e-11 Final line search alpha, max atom move = 1 6.42235e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46769 | 0.46769 | 0.46769 | 0.0 | 83.88 Neigh | 0.018392 | 0.018392 | 0.018392 | 0.0 | 3.30 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 3.13 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05312 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1125905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125905 -389.50807 -389.50807 56.120719 -62.750155 48.897923 182.21439 -389.50807 0 1126000 -389.50877 -389.50877 -0.19450529 -1.674852 -1.1540342 2.2453703 -389.50877 0 1126100 -389.50878 -389.50878 -0.90286231 -0.027347376 -1.0530448 -1.6281948 -389.50878 0 1126200 -389.50878 -389.50878 -0.51350766 0.14829807 -0.94044166 -0.7483794 -389.50878 0 1126300 -389.50878 -389.50878 0.28938983 0.078943557 0.36030855 0.42891739 -389.50878 0 1126400 -389.50878 -389.50878 -0.0013442183 -0.0014080452 -0.0015289324 -0.0010956774 -389.50878 0 1126500 -389.50878 -389.50878 0.00010125172 -5.1868288e-06 0.00036851805 -5.9576053e-05 -389.50878 0 1126600 -389.50878 -389.50878 1.3825537e-07 -1.9446097e-07 -3.5071835e-07 9.5994541e-07 -389.50878 0 1126615 -389.50878 -389.50878 -2.1994108e-06 -3.1257037e-06 -1.5546866e-06 -1.9178421e-06 -389.50878 0 Loop time of 0.458432 on 1 procs for 710 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 = -389.508074746 -389.50877648 -389.50877648 Force two-norm initial, final = 0.254861 4.76532e-09 Force max component initial, final = 0.216345 3.71199e-09 Final line search alpha, max atom move = 1 3.71199e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38286 | 0.38286 | 0.38286 | 0.0 | 83.51 Neigh | 0.016434 | 0.016434 | 0.016434 | 0.0 | 3.58 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 3.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.04354 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126615 -389.45702 -389.45702 42.89392 -107.54551 34.140949 202.08632 -389.45702 0 1126700 -389.45781 -389.45781 -0.3849779 -0.18118358 -1.2916445 0.31789438 -389.45781 0 1126800 -389.45781 -389.45781 -0.10521064 -0.11627261 -0.069034095 -0.1303252 -389.45781 0 1126900 -389.45781 -389.45781 0.065975754 0.07804659 0.068840406 0.051040266 -389.45781 0 1127000 -389.45781 -389.45781 0.10245195 0.09887643 0.11021169 0.098267743 -389.45781 0 1127009 -389.45781 -389.45781 0.012700875 0.01488494 -0.023830801 0.047048485 -389.45781 0 Loop time of 0.293459 on 1 procs for 394 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 = -389.457015166 -389.457813869 -389.457813869 Force two-norm initial, final = 0.293455 6.65284e-05 Force max component initial, final = 0.239961 5.58575e-05 Final line search alpha, max atom move = 1 5.58575e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23289 | 0.23289 | 0.23289 | 0.0 | 79.36 Neigh | 0.023144 | 0.023144 | 0.023144 | 0.0 | 7.89 Comm | 0.009692 | 0.009692 | 0.009692 | 0.0 | 3.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.11 Other | | 0.02733 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 72 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 : 1127009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127009 -389.40445 -389.40445 25.653584 -157.1639 27.186959 206.93769 -389.40445 0 1127100 -389.40515 -389.40515 3.2552166 2.0440299 4.88101 2.8406099 -389.40515 0 1127200 -389.40515 -389.40515 -2.47599e-05 -0.0037529448 0.015709737 -0.012031072 -389.40515 0 1127300 -389.40515 -389.40515 0.051731867 0.048309954 0.055198069 0.05168758 -389.40515 0 1127400 -389.40515 -389.40515 -0.00026018737 0.0015392754 0.00038726889 -0.0027071064 -389.40515 0 1127500 -389.40515 -389.40515 2.5643181e-05 2.9746848e-05 5.9961013e-05 -1.2778318e-05 -389.40515 0 1127600 -389.40515 -389.40515 1.0605161e-08 1.0615075e-06 -3.405846e-08 -9.9563357e-07 -389.40515 0 1127700 -389.40515 -389.40515 1.6155221e-08 -7.6944879e-10 7.3644282e-08 -2.4409171e-08 -389.40515 0 1127800 -389.40515 -389.40515 7.0049963e-10 1.8522641e-09 -2.2414539e-09 2.4906887e-09 -389.40515 0 1127835 -389.40515 -389.40515 -4.2396006e-09 -2.1664807e-09 -3.780591e-09 -6.7717301e-09 -389.40515 0 Loop time of 0.543769 on 1 procs for 826 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 = -389.404451662 -389.405150652 -389.405150652 Force two-norm initial, final = 0.324177 1.33816e-11 Force max component initial, final = 0.245741 8.03993e-12 Final line search alpha, max atom move = 1 8.03993e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46029 | 0.46029 | 0.46029 | 0.0 | 84.65 Neigh | 0.013902 | 0.013902 | 0.013902 | 0.0 | 2.56 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.13 Other | | 0.05194 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1127835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127835 -389.35551 -389.35551 20.787622 -147.13789 18.9571 190.54366 -389.35551 0 1127900 -389.35602 -389.35602 -0.844705 -9.2901022 6.089444 0.66654325 -389.35602 0 1128000 -389.35603 -389.35603 0.25647574 0.4131139 -0.27963154 0.63594485 -389.35603 0 1128100 -389.35603 -389.35603 0.17820852 -0.043245646 0.37166531 0.20620589 -389.35603 0 1128200 -389.35603 -389.35603 -0.004825652 -0.0044613771 -0.0070877972 -0.0029277816 -389.35603 0 1128300 -389.35603 -389.35603 -0.00092008036 0.0021255745 -0.0039343576 -0.00095145799 -389.35603 0 1128400 -389.35603 -389.35603 -1.4063649e-06 -1.8637642e-06 -5.2957019e-07 -1.8257603e-06 -389.35603 0 1128500 -389.35603 -389.35603 5.2011291e-09 -8.5557111e-10 -2.8769015e-07 3.0414911e-07 -389.35603 0 1128569 -389.35603 -389.35603 4.6740998e-08 7.1593548e-08 3.7211372e-08 3.1418073e-08 -389.35603 0 Loop time of 0.458809 on 1 procs for 734 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 = -389.355514859 -389.356033511 -389.356033511 Force two-norm initial, final = 0.297654 1.03854e-10 Force max component initial, final = 0.226285 8.5041e-11 Final line search alpha, max atom move = 1 8.5041e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38955 | 0.38955 | 0.38955 | 0.0 | 84.90 Neigh | 0.011651 | 0.011651 | 0.011651 | 0.0 | 2.54 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 3.05 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.12 Other | | 0.04295 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1128569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128569 -389.31416 -389.31416 76.977415 -18.146663 29.415382 219.66352 -389.31416 0 1128600 -389.31467 -389.31467 7.4339201 12.049896 1.86938 8.3824841 -389.31467 0 1128700 -389.31472 -389.31472 0.1475988 -0.92682592 1.8633883 -0.49376601 -389.31472 0 1128800 -389.31472 -389.31472 0.42686868 0.33132164 0.42627384 0.52301058 -389.31472 0 1128900 -389.31472 -389.31472 -0.097862806 -0.14385045 -0.18645294 0.036714977 -389.31472 0 1129000 -389.31472 -389.31472 -0.011329702 -0.011230551 -0.010709315 -0.01204924 -389.31472 0 1129079 -389.31472 -389.31472 -5.3948439e-05 -4.0714678e-05 -5.817682e-05 -6.2953818e-05 -389.31472 0 Loop time of 0.342622 on 1 procs for 510 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 = -389.314160233 -389.314721241 -389.314721241 Force two-norm initial, final = 0.276146 2.17136e-07 Force max component initial, final = 0.260879 7.47591e-08 Final line search alpha, max atom move = 1 7.47591e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28564 | 0.28564 | 0.28564 | 0.0 | 83.37 Neigh | 0.013379 | 0.013379 | 0.013379 | 0.0 | 3.90 Comm | 0.010751 | 0.010751 | 0.010751 | 0.0 | 3.14 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03235 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1129079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129079 -389.28416 -389.28416 107.41809 73.106524 29.259775 219.88798 -389.28416 0 1129100 -389.28458 -389.28458 -18.586162 -35.348997 -27.47133 7.0618401 -389.28458 0 1129200 -389.28463 -389.28463 -1.0953086 -6.3122723 1.0389415 1.9874049 -389.28463 0 1129300 -389.28463 -389.28463 -0.2777679 -0.18379716 -0.33096004 -0.31854651 -389.28463 0 1129400 -389.28463 -389.28463 -0.17724599 -0.26245594 0.044563814 -0.31384585 -389.28463 0 1129500 -389.28463 -389.28463 -0.004992232 0.019722559 0.096939708 -0.13163896 -389.28463 0 1129600 -389.28463 -389.28463 -3.1796799e-05 -0.00015562851 -0.00013288915 0.00019312726 -389.28463 0 1129700 -389.28463 -389.28463 9.6593092e-05 0.00012799859 0.00015815342 3.6272617e-06 -389.28463 0 1129800 -389.28463 -389.28463 -4.7468803e-06 -3.9406056e-06 -4.535495e-06 -5.7645403e-06 -389.28463 0 1129900 -389.28463 -389.28463 1.4245883e-07 1.1940719e-07 1.4827374e-07 1.5969556e-07 -389.28463 0 1130000 -389.28463 -389.28463 2.3544951e-09 3.9756353e-09 8.9050483e-09 -5.8171982e-09 -389.28463 0 1130100 -389.28463 -389.28463 8.7012191e-09 2.4667845e-08 -2.5393964e-09 3.9752089e-09 -389.28463 0 1130200 -389.28463 -389.28463 -6.8407223e-09 -6.2428141e-09 -6.4752072e-09 -7.8041456e-09 -389.28463 0 1130294 -389.28463 -389.28463 -2.1868407e-10 4.9313289e-10 -4.896224e-10 -6.5956268e-10 -389.28463 0 Loop time of 0.79383 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284156206 -389.284633962 -389.284633962 Force two-norm initial, final = 0.28648 4.00028e-12 Force max component initial, final = 0.261177 1.42678e-12 Final line search alpha, max atom move = 1 1.42678e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67169 | 0.67169 | 0.67169 | 0.0 | 84.61 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.65 Comm | 0.024093 | 0.024093 | 0.024093 | 0.0 | 3.03 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.13 Other | | 0.07573 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1130294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130294 -389.26368 -389.26368 87.718586 88.514294 8.3985717 166.24289 -389.26368 0 1130300 -389.26382 -389.26382 -47.618602 -49.43676 -117.81901 24.399965 -389.26382 0 1130400 -389.26391 -389.26391 0.42754307 0.70942203 2.1237866 -1.5505794 -389.26391 0 1130500 -389.26392 -389.26392 -0.038548603 1.2444515 -1.3326289 -0.027468324 -389.26392 0 1130600 -389.26392 -389.26392 1.1504292 1.1858007 0.63614956 1.6293373 -389.26392 0 1130700 -389.26392 -389.26392 -0.11563721 -0.13945279 -0.11048542 -0.096973422 -389.26392 0 1130800 -389.26392 -389.26392 -0.092272853 -0.074696818 -0.084064762 -0.11805698 -389.26392 0 1130900 -389.26392 -389.26392 -0.065389052 -0.045408794 -0.068143275 -0.082615088 -389.26392 0 1131000 -389.26392 -389.26392 0.025768882 0.014109084 0.059348469 0.0038490943 -389.26392 0 1131100 -389.26392 -389.26392 -0.00010678543 -0.0030152255 0.0015605533 0.0011343159 -389.26392 0 1131200 -389.26392 -389.26392 -5.1475913e-05 -6.5986019e-05 3.9028837e-05 -0.00012747056 -389.26392 0 1131300 -389.26392 -389.26392 -1.423123e-06 -2.0185e-06 -1.2715278e-06 -9.7934128e-07 -389.26392 0 1131387 -389.26392 -389.26392 -8.6357302e-10 -1.4044433e-09 -3.0092002e-10 -8.8535571e-10 -389.26392 0 Loop time of 0.717529 on 1 procs for 1093 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 = -389.263680396 -389.263917065 -389.263917065 Force two-norm initial, final = 0.228741 5.33068e-12 Force max component initial, final = 0.197488 1.66844e-12 Final line search alpha, max atom move = 1 1.66844e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60795 | 0.60795 | 0.60795 | 0.0 | 84.73 Neigh | 0.016682 | 0.016682 | 0.016682 | 0.0 | 2.32 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.08 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.12 Other | | 0.06971 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 49 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131387 -389.25197 -389.25197 62.641545 62.247642 0.82669305 124.8503 -389.25197 0 1131400 -389.25203 -389.25203 -7.0099938 -6.3703597 -8.4794247 -6.180197 -389.25203 0 1131500 -389.25206 -389.25206 0.37022733 0.021003437 0.59688473 0.49279381 -389.25206 0 1131600 -389.25206 -389.25206 0.090998629 -0.064619194 -0.075473316 0.4130884 -389.25206 0 1131700 -389.25206 -389.25206 -0.043860772 0.0040706744 -0.15886941 0.023216423 -389.25206 0 1131800 -389.25206 -389.25206 0.0097429525 0.0040943749 0.011522777 0.013611705 -389.25206 0 1131900 -389.25206 -389.25206 0.00020831077 0.0010080398 -0.00015981873 -0.00022328881 -389.25206 0 1132000 -389.25206 -389.25206 5.7941518e-05 5.1966274e-05 2.4564463e-07 0.00012161264 -389.25206 0 1132100 -389.25206 -389.25206 2.3176748e-08 3.0923571e-08 3.6996261e-08 1.610413e-09 -389.25206 0 1132104 -389.25206 -389.25206 1.2845309e-07 -7.7061502e-07 9.1230374e-07 2.4367056e-07 -389.25206 0 Loop time of 0.483697 on 1 procs for 717 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 = -389.251968813 -389.252064556 -389.252064556 Force two-norm initial, final = 0.167408 1.49693e-09 Force max component initial, final = 0.148333 1.08407e-09 Final line search alpha, max atom move = 1 1.08407e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40981 | 0.40981 | 0.40981 | 0.0 | 84.72 Neigh | 0.0093369 | 0.0093369 | 0.0093369 | 0.0 | 1.93 Comm | 0.015318 | 0.015318 | 0.015318 | 0.0 | 3.17 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.14 Other | | 0.04842 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1132104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132104 -389.24471 -389.24471 -11.515217 -90.013677 -21.982827 77.450853 -389.24471 0 1132200 -389.24475 -389.24475 -0.18497627 -2.2826918 1.4422724 0.28549067 -389.24475 0 1132300 -389.24475 -389.24475 -0.067327615 -0.067161653 -0.097624287 -0.037196904 -389.24475 0 1132400 -389.24475 -389.24475 -0.021076944 -0.1014955 -0.021812532 0.060077201 -389.24475 0 1132500 -389.24475 -389.24475 0.0089939106 -0.0073130736 0.028266861 0.0060279447 -389.24475 0 1132600 -389.24475 -389.24475 -1.68666e-06 5.6464528e-05 -3.741816e-05 -2.4106348e-05 -389.24475 0 1132700 -389.24475 -389.24475 6.879724e-09 1.5570512e-08 5.1397554e-09 -7.1095442e-11 -389.24475 0 1132800 -389.24475 -389.24475 3.7564593e-09 6.2062776e-09 4.3898136e-09 6.732868e-10 -389.24475 0 1132900 -389.24475 -389.24475 -6.5959613e-09 -3.4579479e-08 1.5650808e-08 -8.59213e-10 -389.24475 0 1132925 -389.24475 -389.24475 4.1744541e-09 6.1135072e-09 5.4499264e-09 9.5992862e-10 -389.24475 0 Loop time of 0.522633 on 1 procs for 821 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 = -389.244706416 -389.244748434 -389.244748434 Force two-norm initial, final = 0.144151 1.07444e-11 Force max component initial, final = 0.106953 7.26476e-12 Final line search alpha, max atom move = 1 7.26476e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44593 | 0.44593 | 0.44593 | 0.0 | 85.32 Neigh | 0.0084839 | 0.0084839 | 0.0084839 | 0.0 | 1.62 Comm | 0.016112 | 0.016112 | 0.016112 | 0.0 | 3.08 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.05133 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1132925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132925 -389.24688 -389.24688 -7.9583766 -69.425218 -19.060091 64.610179 -389.24688 0 1133000 -389.24695 -389.24695 -2.1457779 -0.12697472 -8.2653171 1.9549582 -389.24695 0 1133100 -389.24695 -389.24695 0.10718933 0.14884083 0.22282792 -0.050100742 -389.24695 0 1133157 -389.24695 -389.24695 -0.0044687204 -0.050813251 0.034413615 0.0029934752 -389.24695 0 Loop time of 0.154336 on 1 procs for 232 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 = -389.246883143 -389.246951491 -389.246951491 Force two-norm initial, final = 0.118773 7.38992e-05 Force max component initial, final = 0.0824896 6.03812e-05 Final line search alpha, max atom move = 1 6.03812e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12776 | 0.12776 | 0.12776 | 0.0 | 82.78 Neigh | 0.0070405 | 0.0070405 | 0.0070405 | 0.0 | 4.56 Comm | 0.0048819 | 0.0048819 | 0.0048819 | 0.0 | 3.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.12 Other | | 0.01444 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1133157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133157 -389.25873 -389.25873 -22.36088 -73.36891 -33.245844 39.532114 -389.25873 0 1133200 -389.25887 -389.25887 0.001066043 0.18328685 -0.15564259 -0.024446128 -389.25887 0 1133300 -389.25887 -389.25887 -0.018242459 -0.012581712 -0.023071496 -0.01907417 -389.25887 0 1133400 -389.25887 -389.25887 0.00022887006 0.007367347 0.00045148452 -0.0071322213 -389.25887 0 1133468 -389.25887 -389.25887 -0.00038716043 -0.0044138349 0.0037824927 -0.00053013915 -389.25887 0 Loop time of 0.190106 on 1 procs for 311 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 = -389.258730475 -389.258872712 -389.258872712 Force two-norm initial, final = 0.117369 6.9931e-06 Force max component initial, final = 0.0871752 5.24486e-06 Final line search alpha, max atom move = 1 5.24486e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16026 | 0.16026 | 0.16026 | 0.0 | 84.30 Neigh | 0.0057971 | 0.0057971 | 0.0057971 | 0.0 | 3.05 Comm | 0.0060914 | 0.0060914 | 0.0060914 | 0.0 | 3.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.12 Other | | 0.01767 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1133468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133468 -389.28216 -389.28216 24.165774 33.034579 -24.839434 64.302177 -389.28216 0 1133500 -389.28231 -389.28231 7.3051559 8.593483 3.7876602 9.5343244 -389.28231 0 1133600 -389.28232 -389.28232 0.001480647 -0.00084471443 -0.16143348 0.16672014 -389.28232 0 1133700 -389.28232 -389.28232 -0.0081983345 -0.011924677 -0.0063292965 -0.0063410299 -389.28232 0 1133800 -389.28232 -389.28232 -0.00062238757 -0.00060906828 -0.00069958498 -0.00055850945 -389.28232 0 1133900 -389.28232 -389.28232 1.6585501e-06 2.8228867e-06 2.0084816e-06 1.4428206e-07 -389.28232 0 1134000 -389.28232 -389.28232 -2.0444499e-08 2.8391723e-08 -2.7611349e-08 -6.2113872e-08 -389.28232 0 1134048 -389.28232 -389.28232 -6.0335214e-10 5.0235692e-10 -2.402231e-09 8.9817654e-11 -389.28232 0 Loop time of 0.395424 on 1 procs for 580 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 = -389.282160379 -389.282317515 -389.282317515 Force two-norm initial, final = 0.104225 4.16762e-12 Force max component initial, final = 0.0764004 2.85445e-12 Final line search alpha, max atom move = 1 2.85445e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33723 | 0.33723 | 0.33723 | 0.0 | 85.28 Neigh | 0.0056441 | 0.0056441 | 0.0056441 | 0.0 | 1.43 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 3.06 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.14 Other | | 0.03974 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1134048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134048 -389.31414 -389.31414 81.710759 139.50853 -8.3212056 113.94495 -389.31414 0 1134100 -389.31432 -389.31432 -1.8515182 -1.2889175 -3.4002637 -0.86537336 -389.31432 0 1134200 -389.31432 -389.31432 0.016284937 0.025436526 0.038054179 -0.014635893 -389.31432 0 1134300 -389.31432 -389.31432 0.11022035 0.14810517 0.23749919 -0.054943307 -389.31432 0 1134400 -389.31432 -389.31432 -0.0033561257 -0.0065616979 0.025824055 -0.029330735 -389.31432 0 1134500 -389.31432 -389.31432 0.020208343 0.03357502 0.02452622 0.0025237893 -389.31432 0 1134565 -389.31432 -389.31432 -0.0027025597 -0.0021684253 -0.0034254693 -0.0025137844 -389.31432 0 Loop time of 0.331435 on 1 procs for 517 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 = -389.314139989 -389.314324825 -389.314324825 Force two-norm initial, final = 0.219745 5.72963e-06 Force max component initial, final = 0.165762 4.07095e-06 Final line search alpha, max atom move = 1 4.07095e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27907 | 0.27907 | 0.27907 | 0.0 | 84.20 Neigh | 0.0099566 | 0.0099566 | 0.0099566 | 0.0 | 3.00 Comm | 0.010273 | 0.010273 | 0.010273 | 0.0 | 3.10 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.13 Other | | 0.03161 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1134565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134565 -389.35044 -389.35044 94.873662 142.54805 -0.51095489 142.58389 -389.35044 0 1134600 -389.35067 -389.35067 -1.1988111 4.1229627 -0.30461539 -7.4147805 -389.35067 0 1134700 -389.35068 -389.35068 0.17261774 0.30773049 0.36396251 -0.15383979 -389.35068 0 1134800 -389.35068 -389.35068 -0.056869012 -0.12575399 -0.13117245 0.086319403 -389.35068 0 1134900 -389.35068 -389.35068 -6.7137287e-05 -2.7079685e-05 -0.00031258863 0.00013825645 -389.35068 0 1134948 -389.35068 -389.35068 -0.00099863374 -0.00078447734 -0.0012463909 -0.00096503294 -389.35068 0 Loop time of 0.241863 on 1 procs for 383 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 = -389.350437898 -389.350680332 -389.350680332 Force two-norm initial, final = 0.245842 2.10309e-06 Force max component initial, final = 0.169435 1.48144e-06 Final line search alpha, max atom move = 1 1.48144e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20367 | 0.20367 | 0.20367 | 0.0 | 84.21 Neigh | 0.0072851 | 0.0072851 | 0.0072851 | 0.0 | 3.01 Comm | 0.0075634 | 0.0075634 | 0.0075634 | 0.0 | 3.13 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.13 Other | | 0.02297 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134948 -389.38555 -389.38555 -79.193623 -2.6229828 -32.488596 -202.46929 -389.38555 0 1135000 -389.38625 -389.38625 -5.1763753 -0.6036907 -1.8006742 -13.124761 -389.38625 0 1135100 -389.3863 -389.3863 0.35417274 0.7831944 0.23333168 0.045992147 -389.3863 0 1135200 -389.3863 -389.3863 -0.10027814 -0.10208734 -0.20932174 0.010574641 -389.3863 0 1135300 -389.3863 -389.3863 0.0012015657 0.011090851 -0.0017271257 -0.0057590277 -389.3863 0 1135400 -389.3863 -389.3863 -0.0073321044 -0.0082553738 -0.0070926694 -0.0066482701 -389.3863 0 1135432 -389.3863 -389.3863 0.00079480292 -0.0012844197 0.0017567551 0.0019120734 -389.3863 0 Loop time of 0.337234 on 1 procs for 484 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 = -389.385550362 -389.386299888 -389.386299888 Force two-norm initial, final = 0.255661 3.45848e-06 Force max component initial, final = 0.240628 2.2727e-06 Final line search alpha, max atom move = 1 2.2727e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26428 | 0.26428 | 0.26428 | 0.0 | 78.37 Neigh | 0.029889 | 0.029889 | 0.029889 | 0.0 | 8.86 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 3.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.03091 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1135432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135432 -389.41735 -389.41735 -105.97651 -42.047625 -32.060324 -243.82159 -389.41735 0 1135500 -389.41814 -389.41814 -0.95771358 -0.16834786 -1.8687555 -0.83603734 -389.41814 0 1135600 -389.41817 -389.41817 0.49895149 0.92030361 -0.88788816 1.464439 -389.41817 0 1135700 -389.41817 -389.41817 0.22987735 0.73113439 0.38288218 -0.42438451 -389.41817 0 1135800 -389.41817 -389.41817 -0.0060954937 -0.03709612 -0.0072945685 0.026104207 -389.41817 0 1135900 -389.41817 -389.41817 -0.0018791244 0.057458204 -0.055558418 -0.0075371591 -389.41817 0 1136000 -389.41817 -389.41817 0.00088235939 0.0010510308 0.00045469285 0.0011413545 -389.41817 0 1136100 -389.41817 -389.41817 -4.3441559e-06 -1.5002877e-06 -4.0953373e-05 2.9421193e-05 -389.41817 0 1136200 -389.41817 -389.41817 3.0953912e-07 2.138594e-07 5.9131257e-07 1.2344541e-07 -389.41817 0 1136300 -389.41817 -389.41817 -7.8544722e-09 -7.7778381e-09 -5.6737175e-09 -1.0111861e-08 -389.41817 0 1136400 -389.41817 -389.41817 -3.5539487e-09 1.1301784e-10 -3.6812159e-09 -7.093648e-09 -389.41817 0 1136443 -389.41817 -389.41817 4.9538212e-09 3.2685314e-09 5.2507563e-09 6.3421757e-09 -389.41817 0 Loop time of 0.632656 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 = -389.41734721 -389.418166324 -389.418166324 Force two-norm initial, final = 0.30525 1.45038e-11 Force max component initial, final = 0.289724 7.53711e-12 Final line search alpha, max atom move = 1 7.53711e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53809 | 0.53809 | 0.53809 | 0.0 | 85.05 Neigh | 0.011984 | 0.011984 | 0.011984 | 0.0 | 1.89 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 3.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.13 Other | | 0.06195 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1136443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136443 -389.43855 -389.43855 -42.601617 -22.81532 -26.373047 -78.616483 -389.43855 0 1136500 -389.43872 -389.43872 7.7468169 20.457712 8.2095025 -5.4267638 -389.43872 0 1136600 -389.43872 -389.43872 1.7914029 0.53108341 2.9899286 1.8531968 -389.43872 0 1136700 -389.43872 -389.43872 0.96895299 0.74594711 0.94212835 1.2187835 -389.43872 0 1136800 -389.43873 -389.43873 1.371947 -0.016044483 -0.10751793 4.2394033 -389.43873 0 1136900 -389.43873 -389.43873 0.0025395558 0.002577411 0.0025351159 0.0025061404 -389.43873 0 1137000 -389.43873 -389.43873 -3.1214378e-05 -0.00017478461 0.0005830974 -0.00050195592 -389.43873 0 1137100 -389.43873 -389.43873 -1.9218404e-06 -2.1159569e-06 -1.9275161e-06 -1.722048e-06 -389.43873 0 1137200 -389.43873 -389.43873 -2.5008797e-07 -2.705677e-07 -2.0319607e-07 -2.7650013e-07 -389.43873 0 1137300 -389.43873 -389.43873 7.7712607e-09 3.0340809e-09 2.01221e-08 1.5760147e-10 -389.43873 0 1137345 -389.43873 -389.43873 1.7354182e-09 5.987086e-10 5.8874643e-10 4.0187995e-09 -389.43873 0 Loop time of 0.581577 on 1 procs for 902 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 = -389.438552213 -389.438725854 -389.438725854 Force two-norm initial, final = 0.109681 7.19079e-12 Force max component initial, final = 0.0933981 4.77453e-12 Final line search alpha, max atom move = 1 4.77453e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49242 | 0.49242 | 0.49242 | 0.0 | 84.67 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 2.03 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.15 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.13 Other | | 0.05811 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1137345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137345 -389.44237 -389.44237 -49.275276 -42.928026 -44.642807 -60.254993 -389.44237 0 1137400 -389.44244 -389.44244 4.0570022 2.4665329 3.8749756 5.8294982 -389.44244 0 1137500 -389.44244 -389.44244 0.21073121 0.57805224 -0.35125886 0.40540024 -389.44244 0 1137600 -389.44244 -389.44244 0.014986332 0.01517454 0.014735971 0.015048486 -389.44244 0 1137614 -389.44244 -389.44244 0.00131989 0.0012789668 0.0021392393 0.00054146402 -389.44244 0 Loop time of 0.168776 on 1 procs for 269 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 = -389.442369487 -389.44244017 -389.44244017 Force two-norm initial, final = 0.104382 4.81955e-06 Force max component initial, final = 0.0715782 2.54102e-06 Final line search alpha, max atom move = 1 2.54102e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14078 | 0.14078 | 0.14078 | 0.0 | 83.41 Neigh | 0.0065937 | 0.0065937 | 0.0065937 | 0.0 | 3.91 Comm | 0.0053003 | 0.0053003 | 0.0053003 | 0.0 | 3.14 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.12 Other | | 0.01584 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1137614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137614 -389.42551 -389.42551 -118.88957 -127.6366 -50.184596 -178.8475 -389.42551 0 1137700 -389.42568 -389.42568 -0.29414363 -0.66453195 0.78722387 -1.0051228 -389.42568 0 1137800 -389.42569 -389.42569 -0.1521707 -0.31795177 0.079185782 -0.21774612 -389.42569 0 1137900 -389.42569 -389.42569 0.16529605 0.184329 -0.19749635 0.5090555 -389.42569 0 1138000 -389.42569 -389.42569 -0.0020906545 -0.0094988217 0.0030015378 0.00022532028 -389.42569 0 1138030 -389.42569 -389.42569 0.0093148206 -0.015651591 0.019696177 0.023899875 -389.42569 0 Loop time of 0.263936 on 1 procs for 416 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 = -389.425514938 -389.425685602 -389.425685602 Force two-norm initial, final = 0.268553 4.63429e-05 Force max component initial, final = 0.212435 2.8388e-05 Final line search alpha, max atom move = 1 2.8388e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21695 | 0.21695 | 0.21695 | 0.0 | 82.20 Neigh | 0.013743 | 0.013743 | 0.013743 | 0.0 | 5.21 Comm | 0.0085723 | 0.0085723 | 0.0085723 | 0.0 | 3.25 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.12 Other | | 0.02428 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1138030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138030 -389.37898 -389.37898 3.7051361 -48.65157 -16.856439 76.623418 -389.37898 0 1138100 -389.37966 -389.37966 0.53369813 0.51265378 0.46819584 0.62024479 -389.37966 0 1138200 -389.37966 -389.37966 -0.0019106813 0.0078078381 -0.028419323 0.014879441 -389.37966 0 1138300 -389.37966 -389.37966 0.00027477815 -0.0058162417 -0.00274757 0.0093881462 -389.37966 0 1138400 -389.37966 -389.37966 2.3485161e-07 -1.7774224e-05 1.3598078e-05 4.8807007e-06 -389.37966 0 1138500 -389.37966 -389.37966 5.9838426e-08 5.7661367e-08 7.1559388e-08 5.0294522e-08 -389.37966 0 1138600 -389.37966 -389.37966 5.4780009e-08 6.979867e-08 3.0809238e-08 6.373212e-08 -389.37966 0 1138696 -389.37966 -389.37966 3.4624107e-09 5.2050429e-09 2.2930029e-09 2.8891863e-09 -389.37966 0 Loop time of 0.412046 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 = -389.378981401 -389.379663098 -389.379663098 Force two-norm initial, final = 0.153192 8.77803e-12 Force max component initial, final = 0.0909983 6.18224e-12 Final line search alpha, max atom move = 1 6.18224e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35255 | 0.35255 | 0.35255 | 0.0 | 85.56 Neigh | 0.0062885 | 0.0062885 | 0.0062885 | 0.0 | 1.53 Comm | 0.012619 | 0.012619 | 0.012619 | 0.0 | 3.06 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.13 Other | | 0.03997 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1138696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138696 -389.30254 -389.30254 170.98667 82.772147 34.239377 395.94849 -389.30254 0 1138700 -389.30341 -389.30341 -150.62389 -342.99781 -478.17342 369.29955 -389.30341 0 1138800 -389.30555 -389.30555 2.4870693 9.7700488 3.5012799 -5.8101206 -389.30555 0 1138900 -389.30557 -389.30557 -0.20303902 -0.22918489 -0.12989111 -0.25004107 -389.30557 0 1139000 -389.30557 -389.30557 -0.22808324 -0.054616587 -0.32961393 -0.30001921 -389.30557 0 1139100 -389.30557 -389.30557 0.56915758 0.4734402 0.67651585 0.55751669 -389.30557 0 1139200 -389.30557 -389.30557 0.01057261 0.014593507 0.0087897303 0.0083345916 -389.30557 0 1139300 -389.30557 -389.30557 2.3512135e-06 3.6973625e-05 -2.3974662e-05 -5.9453234e-06 -389.30557 0 1139367 -389.30557 -389.30557 -1.7491948e-06 -2.8071545e-06 -2.3292737e-06 -1.1115625e-07 -389.30557 0 Loop time of 0.423618 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302535564 -389.305570307 -389.305570307 Force two-norm initial, final = 0.526313 4.81769e-09 Force max component initial, final = 0.470235 3.33498e-09 Final line search alpha, max atom move = 1 3.33498e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34811 | 0.34811 | 0.34811 | 0.0 | 82.17 Neigh | 0.021945 | 0.021945 | 0.021945 | 0.0 | 5.18 Comm | 0.01369 | 0.01369 | 0.01369 | 0.0 | 3.23 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.13 Other | | 0.03919 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1139367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139367 -389.20554 -389.20554 316.85675 205.06786 94.053276 651.4491 -389.20554 0 1139400 -389.21128 -389.21128 -6.0239767 -4.7520434 -6.6087236 -6.711163 -389.21128 0 1139500 -389.21163 -389.21163 -1.2243173 0.37909439 -2.1142156 -1.9378307 -389.21163 0 1139600 -389.21163 -389.21163 1.3194546 1.6845436 0.5013159 1.7725043 -389.21163 0 1139700 -389.21163 -389.21163 0.66544664 1.1438211 0.12018748 0.7323313 -389.21163 0 1139800 -389.21163 -389.21163 0.11328104 0.11344664 0.10094624 0.12545025 -389.21163 0 1139900 -389.21163 -389.21163 0.0080164929 0.0029158217 0.019963497 0.0011701603 -389.21163 0 1140000 -389.21163 -389.21163 0.009316907 0.05753042 0.0040761995 -0.033655898 -389.21163 0 1140100 -389.21163 -389.21163 -0.0084057402 -0.0089433163 -0.010642981 -0.0056309237 -389.21163 0 1140200 -389.21163 -389.21163 -3.063185e-07 -1.9392438e-05 4.2621126e-06 1.421137e-05 -389.21163 0 1140300 -389.21163 -389.21163 1.4225685e-06 1.360763e-06 9.5559044e-07 1.9513521e-06 -389.21163 0 1140400 -389.21163 -389.21163 -2.8159502e-08 -2.5392194e-07 3.0061233e-07 -1.3116889e-07 -389.21163 0 1140500 -389.21163 -389.21163 1.3125486e-09 -3.4918451e-08 -5.6889058e-09 4.4545003e-08 -389.21163 0 1140544 -389.21163 -389.21163 -8.6546929e-10 -4.8794335e-09 3.749832e-09 -1.4668064e-09 -389.21163 0 Loop time of 0.742709 on 1 procs for 1177 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 = -389.205537997 -389.211630198 -389.211630198 Force two-norm initial, final = 0.86921 1.17979e-11 Force max component initial, final = 0.77385 5.79939e-12 Final line search alpha, max atom move = 1 5.79939e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62258 | 0.62258 | 0.62258 | 0.0 | 83.83 Neigh | 0.024328 | 0.024328 | 0.024328 | 0.0 | 3.28 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 3.16 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.07119 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1140544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140544 -389.09619 -389.09619 312.38677 119.20461 55.423297 762.53241 -389.09619 0 1140600 -389.10376 -389.10376 29.932292 45.466257 -1.8086053 46.139223 -389.10376 0 1140700 -389.10392 -389.10392 2.8268251 1.8961187 4.1272291 2.4571274 -389.10392 0 1140800 -389.10393 -389.10393 -0.82981632 -0.49153301 -1.1327353 -0.86518061 -389.10393 0 1140900 -389.10393 -389.10393 -0.88289912 -0.97369854 -1.2472897 -0.42770911 -389.10393 0 1141000 -389.10393 -389.10393 -0.090009599 -0.09582488 -0.040978335 -0.13322558 -389.10393 0 1141100 -389.10393 -389.10393 -0.056225371 -0.0047531122 -0.10036625 -0.063556748 -389.10393 0 1141200 -389.10393 -389.10393 -0.23050548 -0.16713853 -0.015597317 -0.50878059 -389.10393 0 1141300 -389.10393 -389.10393 -0.09454511 0.029956799 -0.0082919477 -0.30530018 -389.10393 0 1141400 -389.10393 -389.10393 -4.5287496e-05 -3.4280612e-06 8.3283645e-05 -0.00021571807 -389.10393 0 1141500 -389.10393 -389.10393 -1.8535356e-06 1.3787123e-08 -1.1055428e-06 -4.4688512e-06 -389.10393 0 1141588 -389.10393 -389.10393 -3.3578956e-07 -7.8618736e-06 7.7164877e-06 -8.6198273e-07 -389.10393 0 Loop time of 0.671417 on 1 procs for 1044 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 = -389.096193798 -389.103926013 -389.103926013 Force two-norm initial, final = 0.972945 1.34794e-08 Force max component initial, final = 0.906187 9.34978e-09 Final line search alpha, max atom move = 1 9.34978e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55701 | 0.55701 | 0.55701 | 0.0 | 82.96 Neigh | 0.026777 | 0.026777 | 0.026777 | 0.0 | 3.99 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 3.25 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.12 Other | | 0.06483 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 79 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 : 1141588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141588 -388.98021 -388.98021 407.24677 207.31016 127.68756 886.74259 -388.98021 0 1141600 -388.98832 -388.98832 9.0348238 5.9502275 1.3553382 19.798906 -388.98832 0 1141700 -388.99058 -388.99058 -3.0630124 -5.3091853 3.4688208 -7.3486727 -388.99058 0 1141800 -388.99063 -388.99063 -0.48894521 0.50316023 -1.2675995 -0.70239638 -388.99063 0 1141900 -388.99063 -388.99063 -0.79529363 -1.2158405 -0.0048694882 -1.1651709 -388.99063 0 1142000 -388.99063 -388.99063 0.043061423 0.061337777 0.064728972 0.0031175197 -388.99063 0 1142100 -388.99063 -388.99063 0.049716591 0.11269067 0.0099023298 0.026556775 -388.99063 0 1142200 -388.99063 -388.99063 0.039029164 -0.050605663 7.5521872e-05 0.16761763 -388.99063 0 1142300 -388.99063 -388.99063 -0.17132332 -0.17563373 -0.21496833 -0.12336792 -388.99063 0 1142400 -388.99063 -388.99063 -0.016562391 -0.020080126 -0.016845094 -0.012761953 -388.99063 0 1142473 -388.99063 -388.99063 -0.00032115561 -0.00030341817 -0.00042454296 -0.00023550569 -388.99063 0 Loop time of 0.604579 on 1 procs for 885 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 = -388.98020589 -388.990627935 -388.990627935 Force two-norm initial, final = 1.1465 7.36189e-07 Force max component initial, final = 1.0543 5.05066e-07 Final line search alpha, max atom move = 1 5.05066e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48632 | 0.48632 | 0.48632 | 0.0 | 80.44 Neigh | 0.039226 | 0.039226 | 0.039226 | 0.0 | 6.49 Comm | 0.02032 | 0.02032 | 0.02032 | 0.0 | 3.36 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.12 Other | | 0.05783 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 1142473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142473 -388.8727 -388.8727 504.47314 343.14012 218.71501 951.56428 -388.8727 0 1142500 -388.88305 -388.88305 -11.745846 18.217609 -25.51222 -27.942928 -388.88305 0 1142600 -388.88426 -388.88426 2.2332319 2.1068521 1.777948 2.8148955 -388.88426 0 1142700 -388.88429 -388.88429 -0.88861699 -1.1821724 -1.1832409 -0.30043765 -388.88429 0 1142800 -388.88429 -388.88429 -0.96977482 -1.0576067 -0.24255075 -1.609167 -388.88429 0 1142900 -388.88429 -388.88429 0.065747337 0.076356543 0.060551084 0.060334384 -388.88429 0 1143000 -388.88429 -388.88429 0.0011236597 0.0010393677 0.00063593628 0.001695675 -388.88429 0 1143053 -388.88429 -388.88429 -0.0010654197 -0.0011405357 -0.0011603959 -0.00089532748 -388.88429 0 Loop time of 0.405136 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872696613 -388.884289645 -388.884289645 Force two-norm initial, final = 1.28114 2.72656e-06 Force max component initial, final = 1.13221 1.38166e-06 Final line search alpha, max atom move = 1 1.38166e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31465 | 0.31465 | 0.31465 | 0.0 | 77.66 Neigh | 0.038792 | 0.038792 | 0.038792 | 0.0 | 9.58 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 3.45 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.04 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.13 Other | | 0.03704 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143053 -388.78243 -388.78243 453.53189 343.66094 181.30959 835.62513 -388.78243 0 1143100 -388.79239 -388.79239 6.1931566 8.249675 8.2168252 2.1129697 -388.79239 0 1143200 -388.79299 -388.79299 -9.8965344 -13.925333 0.7069518 -16.471222 -388.79299 0 1143300 -388.79301 -388.79301 0.57847014 0.86749793 0.56514499 0.30276752 -388.79301 0 1143400 -388.79301 -388.79301 0.47484811 0.45970756 0.82195566 0.1428811 -388.79301 0 1143500 -388.79301 -388.79301 -0.1038289 -0.086956121 -0.09900316 -0.12552742 -388.79301 0 1143600 -388.79301 -388.79301 -0.0077474364 0.032590466 0.0191138 -0.074946575 -388.79301 0 1143700 -388.79301 -388.79301 0.011995851 0.055897528 0.0039625306 -0.023872506 -388.79301 0 1143800 -388.79301 -388.79301 0.0033782869 0.004220568 0.0034138093 0.0025004832 -388.79301 0 1143900 -388.79301 -388.79301 0.0013810054 -0.011311622 0.0066649397 0.0087896984 -388.79301 0 1144000 -388.79301 -388.79301 -0.00028656191 0.0018750699 -0.0010106668 -0.0017240888 -388.79301 0 1144100 -388.79301 -388.79301 9.5230869e-05 -0.00019142969 0.00021582056 0.00026130174 -388.79301 0 1144200 -388.79301 -388.79301 4.1338057e-08 9.4175833e-06 -8.7332404e-06 -5.6032877e-07 -388.79301 0 1144300 -388.79301 -388.79301 -1.0747527e-08 -5.7862751e-09 -5.7090856e-09 -2.0747221e-08 -388.79301 0 1144400 -388.79301 -388.79301 -2.0557736e-09 -3.7003354e-09 -6.558709e-10 -1.8111145e-09 -388.79301 0 1144408 -388.79301 -388.79301 -8.9896976e-10 -1.1064736e-09 -2.0507959e-09 4.6036017e-10 -388.79301 0 Loop time of 0.852376 on 1 procs for 1355 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 = -388.782428371 -388.793012769 -388.793012769 Force two-norm initial, final = 1.14227 5.51709e-12 Force max component initial, final = 0.995111 2.44427e-12 Final line search alpha, max atom move = 1 2.44427e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69987 | 0.69987 | 0.69987 | 0.0 | 82.11 Neigh | 0.044583 | 0.044583 | 0.044583 | 0.0 | 5.23 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 3.23 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.12 Other | | 0.07915 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144408 -388.8198 -388.8198 -89.713114 12.819466 -127.75342 -154.20538 -388.8198 0 1144500 -388.82051 -388.82051 -36.745958 -35.335542 -37.547903 -37.354429 -388.82051 0 1144600 -388.82051 -388.82051 -0.055054506 -0.10531272 0.084352418 -0.14420322 -388.82051 0 1144700 -388.82051 -388.82051 -0.17842011 -0.22585907 -0.37722372 0.06782247 -388.82051 0 1144800 -388.82051 -388.82051 0.15885927 0.18184134 0.13396741 0.16076905 -388.82051 0 1144900 -388.82051 -388.82051 0.0025978983 0.0030979019 0.0023563042 0.0023394887 -388.82051 0 1145000 -388.82051 -388.82051 5.2333031e-06 0.00010937396 -5.8132078e-05 -3.5541971e-05 -388.82051 0 1145100 -388.82051 -388.82051 4.964597e-07 8.2710686e-07 3.1138962e-07 3.5088263e-07 -388.82051 0 1145200 -388.82051 -388.82051 -1.2207701e-07 -1.2260835e-07 -1.2486081e-07 -1.1876188e-07 -388.82051 0 1145209 -388.82051 -388.82051 -9.5250248e-08 -8.6550277e-08 -1.1399443e-07 -8.5206039e-08 -388.82051 0 Loop time of 0.499124 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 = -388.819795161 -388.820513911 -388.820513911 Force two-norm initial, final = 0.251164 1.98734e-10 Force max component initial, final = 0.183792 1.35855e-10 Final line search alpha, max atom move = 1 1.35855e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42141 | 0.42141 | 0.42141 | 0.0 | 84.43 Neigh | 0.013285 | 0.013285 | 0.013285 | 0.0 | 2.66 Comm | 0.015632 | 0.015632 | 0.015632 | 0.0 | 3.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.13 Other | | 0.04799 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 1145209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145209 -388.73365 -388.73365 359.6829 273.56449 117.63047 687.85375 -388.73365 0 1145300 -388.74217 -388.74217 -3.3314002 -13.907779 11.567936 -7.6543569 -388.74217 0 1145400 -388.74228 -388.74228 -2.9699575 -3.6355423 -2.7598223 -2.514508 -388.74228 0 1145500 -388.74228 -388.74228 -3.669697 -3.1110377 -2.829568 -5.0684853 -388.74228 0 1145600 -388.74228 -388.74228 -0.0080303634 0.0018525509 -0.017595922 -0.0083477192 -388.74228 0 1145700 -388.74228 -388.74228 -0.00056364188 -0.0016942729 0.0009397952 -0.00093644795 -388.74228 0 1145800 -388.74228 -388.74228 -0.00029277734 -0.00027803296 -0.00032805001 -0.00027224906 -388.74228 0 1145806 -388.74228 -388.74228 -0.00025418955 -0.00022773631 -0.0003017491 -0.00023308323 -388.74228 0 Loop time of 0.384739 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733646009 -388.742283208 -388.742283208 Force two-norm initial, final = 0.931136 5.29972e-07 Force max component initial, final = 0.819654 3.59891e-07 Final line search alpha, max atom move = 1 3.59891e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.311 | 0.311 | 0.311 | 0.0 | 80.83 Neigh | 0.024699 | 0.024699 | 0.024699 | 0.0 | 6.42 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.31 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03575 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1145806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145806 -388.67326 -388.67326 296.89677 254.48654 79.820568 556.3832 -388.67326 0 1145900 -388.68163 -388.68163 9.9672897 2.7882303 -1.5812505 28.694889 -388.68163 0 1146000 -388.6819 -388.6819 -0.53223317 -4.4527267 -4.5346509 7.3906781 -388.6819 0 1146100 -388.6819 -388.6819 0.21832829 0.25475485 0.16961567 0.23061433 -388.6819 0 1146200 -388.68191 -388.68191 -0.0011641588 -0.0053393847 -0.0090910719 0.01093798 -388.68191 0 1146300 -388.68191 -388.68191 -0.00044732903 -0.00025764665 -0.00032111887 -0.00076322157 -388.68191 0 1146400 -388.68191 -388.68191 1.0383051e-05 5.6114332e-05 -1.5101933e-05 -9.8632468e-06 -388.68191 0 1146500 -388.68191 -388.68191 1.2768537e-06 1.2309025e-06 1.5741461e-06 1.0255125e-06 -388.68191 0 1146589 -388.68191 -388.68191 -5.1472343e-09 -1.9250243e-08 -2.3925341e-08 2.7733881e-08 -388.68191 0 Loop time of 0.544598 on 1 procs for 783 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 = -388.673260964 -388.681905112 -388.681905112 Force two-norm initial, final = 0.767718 6.35363e-11 Force max component initial, final = 0.663528 3.30686e-11 Final line search alpha, max atom move = 1 3.30686e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41961 | 0.41961 | 0.41961 | 0.0 | 77.05 Neigh | 0.055904 | 0.055904 | 0.055904 | 0.0 | 10.27 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 3.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.11 Other | | 0.04892 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146589 -388.63433 -388.63433 179.20974 212.42693 -2.7721114 327.97441 -388.63433 0 1146600 -388.6375 -388.6375 80.871864 93.045131 -12.920532 162.49099 -388.6375 0 1146700 -388.63976 -388.63976 1.8608139 5.8381809 2.331085 -2.5868241 -388.63976 0 1146800 -388.63986 -388.63986 -0.068490646 -0.066392161 -0.0091853898 -0.12989439 -388.63986 0 1146900 -388.63986 -388.63986 -0.33922183 -0.38243407 -0.31645223 -0.31877919 -388.63986 0 1147000 -388.63986 -388.63986 -0.068763245 -0.099028321 -0.15115559 0.043894182 -388.63986 0 1147100 -388.63986 -388.63986 -0.0021512417 -0.0013843513 0.00095512786 -0.0060245016 -388.63986 0 1147200 -388.63986 -388.63986 -0.00012673802 -0.0003223299 0.00029419969 -0.00035208385 -388.63986 0 1147300 -388.63986 -388.63986 -2.7556e-06 -7.4729138e-06 -6.1272541e-06 5.333368e-06 -388.63986 0 1147400 -388.63986 -388.63986 -9.1968934e-08 -5.2316359e-07 -2.274684e-07 4.7472519e-07 -388.63986 0 1147482 -388.63986 -388.63986 -1.5779258e-08 -1.6537825e-08 -1.5113069e-08 -1.5686881e-08 -388.63986 0 Loop time of 0.580066 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 = -388.634333745 -388.639862322 -388.639862322 Force two-norm initial, final = 0.491485 3.61422e-11 Force max component initial, final = 0.391521 1.97547e-11 Final line search alpha, max atom move = 1 1.97547e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47036 | 0.47036 | 0.47036 | 0.0 | 81.09 Neigh | 0.034853 | 0.034853 | 0.034853 | 0.0 | 6.01 Comm | 0.019071 | 0.019071 | 0.019071 | 0.0 | 3.29 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.12 Other | | 0.05494 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 1147482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147482 -388.60977 -388.60977 218.56547 297.09418 -40.879014 399.48124 -388.60977 0 1147500 -388.61282 -388.61282 18.977419 20.614876 19.98387 16.333511 -388.61282 0 1147600 -388.61436 -388.61436 1.8533026 -6.3361958 -1.7018927 13.597996 -388.61436 0 1147700 -388.61443 -388.61443 0.61728055 0.63855441 0.26888809 0.94439914 -388.61443 0 1147800 -388.61443 -388.61443 0.85138689 1.1100075 0.75552701 0.68862612 -388.61443 0 1147900 -388.61444 -388.61444 0.11902422 -0.56998719 -0.10315854 1.0302184 -388.61444 0 1148000 -388.61444 -388.61444 0.067008323 0.068772174 0.053400051 0.078852744 -388.61444 0 1148100 -388.61444 -388.61444 0.010489102 0.0065896393 0.017185367 0.0076923005 -388.61444 0 1148177 -388.61444 -388.61444 -3.001234e-05 -6.5631558e-05 -1.5284562e-05 -9.1209018e-06 -388.61444 0 Loop time of 0.470049 on 1 procs for 695 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 = -388.609765304 -388.614436033 -388.614436033 Force two-norm initial, final = 0.611344 4.52872e-07 Force max component initial, final = 0.477237 8.33964e-08 Final line search alpha, max atom move = 1 8.33964e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3717 | 0.3717 | 0.3717 | 0.0 | 79.08 Neigh | 0.037468 | 0.037468 | 0.037468 | 0.0 | 7.97 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.39 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.12 Other | | 0.04427 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 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 : 1148177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148177 -388.60393 -388.60393 209.68032 302.24755 -29.971729 356.76515 -388.60393 0 1148200 -388.60636 -388.60636 -15.243612 -48.857012 38.570041 -35.443864 -388.60636 0 1148300 -388.60894 -388.60894 -9.0830202 4.085738 4.2422117 -35.57701 -388.60894 0 1148400 -388.61015 -388.61015 -43.451941 -6.2238081 -113.04015 -11.091863 -388.61015 0 1148500 -388.6106 -388.6106 -0.42785906 0.94402193 -0.90684986 -1.3207492 -388.6106 0 1148600 -388.61062 -388.61062 -0.19606344 0.97196984 -0.75889134 -0.80126881 -388.61062 0 1148700 -388.61063 -388.61063 0.3689416 0.47832396 0.30898623 0.31951462 -388.61063 0 1148800 -388.61063 -388.61063 0.17591498 -0.13497118 0.28899763 0.37371848 -388.61063 0 1148900 -388.61063 -388.61063 0.58174747 0.46023393 0.33911831 0.94589016 -388.61063 0 1149000 -388.61063 -388.61063 -0.12958149 -0.1369247 -0.13417479 -0.11764499 -388.61063 0 1149100 -388.61063 -388.61063 -0.011862074 -0.010204609 -0.053205243 0.027823628 -388.61063 0 1149200 -388.61063 -388.61063 -0.090281731 -0.089605133 -0.095862253 -0.085377809 -388.61063 0 1149300 -388.61063 -388.61063 0.0065605213 0.0085252435 0.0067662161 0.0043901043 -388.61063 0 1149340 -388.61063 -388.61063 0.0042403728 0.0011754334 0.0092129122 0.0023327728 -388.61063 0 Loop time of 0.781698 on 1 procs for 1163 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 = -388.603929832 -388.610626482 -388.610626482 Force two-norm initial, final = 0.569098 1.15342e-05 Force max component initial, final = 0.426553 1.10478e-05 Final line search alpha, max atom move = 1 1.10478e-05 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61811 | 0.61811 | 0.61811 | 0.0 | 79.07 Neigh | 0.062353 | 0.062353 | 0.062353 | 0.0 | 7.98 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.41 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.12 Other | | 0.07339 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149340 -388.61343 -388.61343 -14.41875 40.943659 -21.57987 -62.62004 -388.61343 0 1149400 -388.61347 -388.61347 0.74659642 0.47577074 1.2933397 0.47067879 -388.61347 0 1149500 -388.61348 -388.61348 0.10117697 0.18083456 0.11809165 0.0046046932 -388.61348 0 1149600 -388.61348 -388.61348 0.30705432 -0.0195868 0.40399806 0.53675171 -388.61348 0 1149700 -388.61348 -388.61348 -0.022701404 -0.06771833 -0.12677126 0.12638538 -388.61348 0 1149800 -388.61348 -388.61348 0.0056839241 0.10627369 -0.088844573 -0.00037734397 -388.61348 0 1149900 -388.61348 -388.61348 0.00014170167 0.00041991911 0.0012517738 -0.0012465879 -388.61348 0 1150000 -388.61348 -388.61348 6.2895743e-07 2.5477651e-06 -8.6606858e-07 2.0517582e-07 -388.61348 0 Loop time of 0.421589 on 1 procs for 660 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 = -388.613434786 -388.613475954 -388.613475954 Force two-norm initial, final = 0.0945947 1.8282e-08 Force max component initial, final = 0.0750578 4.71828e-09 Final line search alpha, max atom move = 1 4.71828e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35669 | 0.35669 | 0.35669 | 0.0 | 84.61 Neigh | 0.0088766 | 0.0088766 | 0.0088766 | 0.0 | 2.11 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 3.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.13 Other | | 0.042 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14112 Ave neighs/atom = 121.655 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150000 -388.614 -388.614 -49.236648 -7.3443831 -1.8157124 -138.54985 -388.614 0 1150100 -388.61451 -388.61451 -3.0700593 -2.383311 -2.8697307 -3.9571362 -388.61451 0 1150200 -388.61453 -388.61453 0.2403977 0.25141387 0.2035439 0.26623534 -388.61453 0 1150300 -388.61453 -388.61453 -0.08423174 -0.098573154 -0.088027341 -0.066094726 -388.61453 0 1150400 -388.61453 -388.61453 0.01928053 0.020127255 0.018733394 0.018980941 -388.61453 0 1150500 -388.61453 -388.61453 0.00056841552 0.0014878771 0.0012459734 -0.0010286039 -388.61453 0 1150600 -388.61453 -388.61453 -1.4467965e-06 -6.9298917e-06 8.961166e-06 -6.3716639e-06 -388.61453 0 1150700 -388.61453 -388.61453 -5.2494882e-06 -6.1780996e-06 -7.9660078e-06 -1.6043573e-06 -388.61453 0 1150741 -388.61453 -388.61453 3.1329893e-08 -2.4189353e-08 1.2918822e-07 -1.1009188e-08 -388.61453 0 Loop time of 0.482465 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 = -388.613997572 -388.614526479 -388.614526479 Force two-norm initial, final = 0.167138 2.86701e-10 Force max component initial, final = 0.166052 1.5476e-10 Final line search alpha, max atom move = 1 1.5476e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39739 | 0.39739 | 0.39739 | 0.0 | 82.37 Neigh | 0.022803 | 0.022803 | 0.022803 | 0.0 | 4.73 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 3.25 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.04587 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 1150741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150741 -388.61435 -388.61435 -76.371261 -53.575836 22.604847 -198.14279 -388.61435 0 1150800 -388.61537 -388.61537 -32.648702 -23.148494 -11.00816 -63.789454 -388.61537 0 1150900 -388.61555 -388.61555 0.25775549 0.13227682 0.36394314 0.27704651 -388.61555 0 1151000 -388.61555 -388.61555 -2.3825827 -3.1432256 -2.3679342 -1.6365881 -388.61555 0 1151100 -388.61555 -388.61555 0.13444327 0.079488407 0.17428295 0.14955845 -388.61555 0 1151139 -388.61555 -388.61555 -0.017175797 -0.019956639 -0.015820247 -0.015750504 -388.61555 0 Loop time of 0.289189 on 1 procs for 398 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 = -388.614347868 -388.615550066 -388.615550066 Force two-norm initial, final = 0.250487 3.61853e-05 Force max component initial, final = 0.237368 2.38941e-05 Final line search alpha, max atom move = 1 2.38941e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21689 | 0.21689 | 0.21689 | 0.0 | 75.00 Neigh | 0.036219 | 0.036219 | 0.036219 | 0.0 | 12.52 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 3.56 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.11 Other | | 0.02539 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14112 Ave neighs/atom = 121.655 Neighbor list builds = 115 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151139 -388.61747 -388.61747 -205.0797 -236.80184 -29.244583 -349.19266 -388.61747 0 1151200 -388.62078 -388.62078 2.3402925 2.7257564 2.1230551 2.1720659 -388.62078 0 1151300 -388.62105 -388.62105 -0.60243449 -1.8534756 -0.31091314 0.35708531 -388.62105 0 1151400 -388.62105 -388.62105 -0.85727143 -0.98940674 -0.68165472 -0.90075283 -388.62105 0 1151500 -388.62105 -388.62105 -0.72434019 -0.70014498 -0.84890966 -0.62396593 -388.62105 0 1151600 -388.62105 -388.62105 -5.3331453e-05 -0.0014624898 0.00044187755 0.00086061789 -388.62105 0 1151700 -388.62105 -388.62105 -0.00025471791 -0.00024857053 -0.00025593294 -0.00025965025 -388.62105 0 1151800 -388.62105 -388.62105 -1.54037e-08 3.7235621e-06 -4.0808255e-06 3.1105228e-07 -388.62105 0 1151900 -388.62105 -388.62105 -4.8760943e-08 -2.1490859e-07 -7.2100613e-08 1.4072637e-07 -388.62105 0 1152000 -388.62105 -388.62105 -8.8310807e-10 -7.0298101e-10 -1.1454775e-09 -8.0086569e-10 -388.62105 0 1152005 -388.62105 -388.62105 2.8885299e-09 9.6448309e-09 2.0828319e-09 -3.0620731e-09 -388.62105 0 Loop time of 0.542448 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 = -388.617472839 -388.621049905 -388.621049905 Force two-norm initial, final = 0.514526 1.32009e-11 Force max component initial, final = 0.418098 1.15415e-11 Final line search alpha, max atom move = 1 1.15415e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45672 | 0.45672 | 0.45672 | 0.0 | 84.20 Neigh | 0.016094 | 0.016094 | 0.016094 | 0.0 | 2.97 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 3.12 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.13 Other | | 0.05187 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152005 -388.63611 -388.63611 -322.252 -399.95048 -70.095387 -496.71015 -388.63611 0 1152100 -388.64463 -388.64463 -18.900945 -31.231128 -4.3761208 -21.095585 -388.64463 0 1152200 -388.64481 -388.64481 -10.603133 -11.398821 -10.418359 -9.9922198 -388.64481 0 1152300 -388.64483 -388.64483 -2.2036112 -4.2120722 -0.49060446 -1.9081568 -388.64483 0 1152400 -388.64483 -388.64483 0.004938755 -0.012801495 -0.0072954855 0.034913246 -388.64483 0 1152500 -388.64483 -388.64483 -8.8741558e-05 0.00044214586 -0.0004332406 -0.00027512993 -388.64483 0 1152600 -388.64483 -388.64483 0.00065323943 0.00028328573 0.0018068231 -0.00013039054 -388.64483 0 1152700 -388.64483 -388.64483 -2.5147393e-05 -3.805775e-05 -2.3029825e-05 -1.4354603e-05 -388.64483 0 1152800 -388.64483 -388.64483 -1.0685838e-08 1.3242834e-07 -3.4454792e-07 1.8006206e-07 -388.64483 0 1152900 -388.64483 -388.64483 -4.5993451e-08 -5.3880997e-08 -1.3474336e-08 -7.062502e-08 -388.64483 0 1152924 -388.64483 -388.64483 -2.3965458e-09 -1.7274783e-09 -3.8469097e-09 -1.6152495e-09 -388.64483 0 Loop time of 0.602681 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 = -388.636111271 -388.644829205 -388.644829205 Force two-norm initial, final = 0.781212 1.03759e-11 Force max component initial, final = 0.594256 4.5946e-12 Final line search alpha, max atom move = 1 4.5946e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48441 | 0.48441 | 0.48441 | 0.0 | 80.38 Neigh | 0.041596 | 0.041596 | 0.041596 | 0.0 | 6.90 Comm | 0.020129 | 0.020129 | 0.020129 | 0.0 | 3.34 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.12 Other | | 0.05568 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 Neighbor list builds = 133 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152924 -388.68217 -388.68217 -283.95386 -257.32032 -89.097071 -505.44417 -388.68217 0 1153000 -388.69045 -388.69045 10.222727 23.460775 -5.9400421 13.147447 -388.69045 0 1153100 -388.69137 -388.69137 22.836142 26.133509 23.324945 19.049971 -388.69137 0 1153200 -388.6914 -388.6914 -2.3392168 -1.9352952 -3.2000111 -1.882344 -388.6914 0 1153300 -388.6914 -388.6914 -0.86670453 -0.5959066 -0.42935371 -1.5748533 -388.6914 0 1153400 -388.6914 -388.6914 0.022671788 0.043712894 0.034358569 -0.0100561 -388.6914 0 1153443 -388.6914 -388.6914 -0.11856785 -0.10746828 -0.11645065 -0.13178461 -388.6914 0 Loop time of 0.362267 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 = -388.682168469 -388.691404563 -388.691404563 Force two-norm initial, final = 0.706522 0.000253496 Force max component initial, final = 0.603888 0.000157513 Final line search alpha, max atom move = 1 0.000157513 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28392 | 0.28392 | 0.28392 | 0.0 | 78.37 Neigh | 0.032049 | 0.032049 | 0.032049 | 0.0 | 8.85 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 3.43 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03335 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153443 -388.75006 -388.75006 -249.9803 -234.40743 -117.08106 -398.45242 -388.75006 0 1153500 -388.7573 -388.7573 -3.9468056 -38.380299 -1.7455421 28.285424 -388.7573 0 1153600 -388.75815 -388.75815 -17.029282 -23.63282 5.4361329 -32.891158 -388.75815 0 1153700 -388.75817 -388.75817 0.27494535 -0.064200434 0.5562027 0.3328338 -388.75817 0 1153800 -388.75817 -388.75817 -1.231506 -0.28163436 1.2727016 -4.6855851 -388.75817 0 1153900 -388.75817 -388.75817 0.018701695 -0.027160452 0.05886165 0.024403887 -388.75817 0 1154000 -388.75817 -388.75817 -0.00056865741 0.020122236 -0.0074702304 -0.014357978 -388.75817 0 1154100 -388.75817 -388.75817 0.00025144503 -0.00022390779 0.00049723014 0.00048101274 -388.75817 0 1154200 -388.75817 -388.75817 -5.1742794e-06 -5.5622707e-06 -5.0309634e-06 -4.9296042e-06 -388.75817 0 1154300 -388.75817 -388.75817 -3.2497952e-08 -8.8431514e-09 -5.0573323e-08 -3.8077382e-08 -388.75817 0 1154340 -388.75817 -388.75817 -3.9085453e-09 -4.9424359e-09 -3.9777801e-09 -2.8054199e-09 -388.75817 0 Loop time of 0.58742 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75005532 -388.758171021 -388.758171021 Force two-norm initial, final = 0.600707 1.04444e-11 Force max component initial, final = 0.47548 5.89279e-12 Final line search alpha, max atom move = 1 5.89279e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48089 | 0.48089 | 0.48089 | 0.0 | 81.87 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 5.47 Comm | 0.018889 | 0.018889 | 0.018889 | 0.0 | 3.22 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.12 Other | | 0.05462 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 1154340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154340 -388.83338 -388.83338 -287.14816 -242.48413 -127.55756 -491.40277 -388.83338 0 1154400 -388.84036 -388.84036 -2.7158573 -20.555016 4.4150073 7.9924366 -388.84036 0 1154500 -388.84077 -388.84077 2.6122076 7.7322894 -3.6214351 3.7257686 -388.84077 0 1154600 -388.84078 -388.84078 -2.1587809 -2.6088299 -3.3249202 -0.54259268 -388.84078 0 1154700 -388.84078 -388.84078 -0.17297093 -0.66609824 -0.21670863 0.36389409 -388.84078 0 1154800 -388.84078 -388.84078 -1.4020102 -0.36909185 -2.3132025 -1.5237362 -388.84078 0 1154900 -388.84078 -388.84078 -0.68490811 0.11320082 -0.4715833 -1.6963418 -388.84078 0 1155000 -388.84078 -388.84078 -0.21293437 -0.015827133 -0.096429196 -0.52654677 -388.84078 0 1155100 -388.84078 -388.84078 -0.0015352832 -0.0014455918 0.005129004 -0.0082892617 -388.84078 0 1155200 -388.84078 -388.84078 0.010338094 0.015082878 -0.016099612 0.032031017 -388.84078 0 1155300 -388.84078 -388.84078 -0.012440811 -0.018482743 -0.013804119 -0.0050355711 -388.84078 0 1155400 -388.84078 -388.84078 -0.050664905 -0.046126119 -0.044944924 -0.060923671 -388.84078 0 1155500 -388.84078 -388.84078 1.4305199e-05 -0.00045736703 -0.00069219512 0.0011924777 -388.84078 0 1155537 -388.84078 -388.84078 -0.00034564546 -0.00037078974 -0.00032937141 -0.00033677522 -388.84078 0 Loop time of 0.817283 on 1 procs for 1197 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 = -388.833383166 -388.84078181 -388.84078181 Force two-norm initial, final = 0.707165 7.15206e-07 Force max component initial, final = 0.585882 4.41777e-07 Final line search alpha, max atom move = 1 4.41777e-07 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6724 | 0.6724 | 0.6724 | 0.0 | 82.27 Neigh | 0.037315 | 0.037315 | 0.037315 | 0.0 | 4.57 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 3.25 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.13 Other | | 0.07974 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 1155537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155537 -388.92824 -388.92824 -371.86905 -353.0571 -165.48025 -597.06981 -388.92824 0 1155600 -388.93786 -388.93786 2.1640116 -1.4242287 6.867557 1.0487064 -388.93786 0 1155700 -388.93831 -388.93831 8.628045 15.388563 5.1295303 5.3660417 -388.93831 0 1155800 -388.93831 -388.93831 1.8484326 0.98380779 3.5825703 0.9789198 -388.93831 0 1155900 -388.93832 -388.93832 0.12797673 0.14075327 0.11247675 0.13070015 -388.93832 0 1156000 -388.93832 -388.93832 -0.010060888 -0.0093370395 0.0036379307 -0.024483557 -388.93832 0 1156042 -388.93832 -388.93832 -0.00063233208 4.3312083e-05 0.0037908 -0.0057311083 -388.93832 0 Loop time of 0.35155 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 = -388.92824052 -388.938316553 -388.938316553 Force two-norm initial, final = 0.889905 8.42634e-06 Force max component initial, final = 0.711354 6.82812e-06 Final line search alpha, max atom move = 1 6.82812e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26967 | 0.26967 | 0.26967 | 0.0 | 76.71 Neigh | 0.038142 | 0.038142 | 0.038142 | 0.0 | 10.85 Comm | 0.012206 | 0.012206 | 0.012206 | 0.0 | 3.47 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.11 Other | | 0.03107 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 1156042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156042 -389.04488 -389.04488 -470.80711 -317.35422 -182.20043 -912.86667 -389.04488 0 1156100 -389.05739 -389.05739 -20.78729 -40.035601 -48.044868 25.718598 -389.05739 0 1156200 -389.05824 -389.05824 -1.2588337 3.035768 -7.6713012 0.85903211 -389.05824 0 1156300 -389.05827 -389.05827 0.12640181 0.15908114 -0.11938964 0.33951392 -389.05827 0 1156400 -389.05827 -389.05827 -2.1311556 -1.7935777 -2.1603126 -2.4395764 -389.05827 0 1156500 -389.05827 -389.05827 0.0045943824 0.0042381212 0.0043230675 0.0052219585 -389.05827 0 1156600 -389.05827 -389.05827 3.4483955e-05 4.6090221e-05 3.8374439e-05 1.8987204e-05 -389.05827 0 1156700 -389.05827 -389.05827 -5.2445139e-06 -7.2113929e-06 -6.6921034e-06 -1.8300455e-06 -389.05827 0 1156800 -389.05827 -389.05827 5.9007983e-08 8.3535984e-08 9.3222667e-08 2.6529866e-10 -389.05827 0 1156900 -389.05827 -389.05827 1.2584872e-08 1.0989581e-08 3.5650612e-09 2.3199974e-08 -389.05827 0 1156929 -389.05827 -389.05827 -4.7318032e-09 -8.0400437e-10 -2.9848739e-09 -1.0406531e-08 -389.05827 0 Loop time of 0.608164 on 1 procs for 887 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 = -389.04487817 -389.058266856 -389.058266856 Force two-norm initial, final = 1.21164 1.3809e-11 Force max component initial, final = 1.08653 1.23877e-11 Final line search alpha, max atom move = 1 1.23877e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48663 | 0.48663 | 0.48663 | 0.0 | 80.02 Neigh | 0.044638 | 0.044638 | 0.044638 | 0.0 | 7.34 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 3.31 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05587 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 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 : 1156929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156929 -389.1756 -389.1756 -355.34973 -148.41674 -126.6729 -790.95956 -389.1756 0 1157000 -389.18472 -389.18472 -0.3906972 -12.321098 -9.7460006 20.895007 -389.18472 0 1157100 -389.18489 -389.18489 7.4773984 4.1743704 -3.8790102 22.136835 -389.18489 0 1157200 -389.18489 -389.18489 0.5993832 1.0076074 0.077310947 0.71323129 -389.18489 0 1157300 -389.1849 -389.1849 -1.3192318 -4.5741626 -4.1491263 4.7655934 -389.1849 0 1157400 -389.1849 -389.1849 -0.23991908 -0.23501225 -0.29367369 -0.19107129 -389.1849 0 1157500 -389.1849 -389.1849 -0.00031896698 0.015568343 -0.0013753726 -0.015149871 -389.1849 0 1157600 -389.1849 -389.1849 -0.003934446 -0.0042349282 -0.0029733007 -0.004595109 -389.1849 0 1157658 -389.1849 -389.1849 0.010305352 0.0090930119 0.011625154 0.010197891 -389.1849 0 Loop time of 0.503056 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 = -389.175603788 -389.184896673 -389.184896673 Force two-norm initial, final = 1.01548 2.14164e-05 Force max component initial, final = 0.940519 1.38155e-05 Final line search alpha, max atom move = 1 1.38155e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4037 | 0.4037 | 0.4037 | 0.0 | 80.25 Neigh | 0.03575 | 0.03575 | 0.03575 | 0.0 | 7.11 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.04618 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 1157658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157658 -389.29682 -389.29682 -259.71703 -64.999341 -71.82785 -642.3239 -389.29682 0 1157700 -389.30328 -389.30328 -53.786899 -106.28319 -3.3032689 -51.774236 -389.30328 0 1157800 -389.30359 -389.30359 -6.7758025 -11.994873 -5.0116767 -3.3208578 -389.30359 0 1157900 -389.3036 -389.3036 1.6677437 0.28265117 2.1204417 2.6001383 -389.3036 0 1158000 -389.3036 -389.3036 0.78920267 1.5918613 -0.17295325 0.94869999 -389.3036 0 1158100 -389.3036 -389.3036 -0.40884976 -0.44664769 -0.38310142 -0.39680017 -389.3036 0 1158198 -389.3036 -389.3036 -0.01017869 -0.017044425 -0.0098362127 -0.0036554329 -389.3036 0 Loop time of 0.37041 on 1 procs for 540 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296820318 -389.303600485 -389.303600485 Force two-norm initial, final = 0.820649 2.8978e-05 Force max component initial, final = 0.763319 2.0242e-05 Final line search alpha, max atom move = 1 2.0242e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29492 | 0.29492 | 0.29492 | 0.0 | 79.62 Neigh | 0.028839 | 0.028839 | 0.028839 | 0.0 | 7.79 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 3.34 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.11 Other | | 0.03376 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1158198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158198 -389.40122 -389.40122 -238.99352 -95.169166 -95.424342 -526.38707 -389.40122 0 1158200 -389.40148 -389.40148 -69.693596 -134.47401 -134.80438 60.197603 -389.40148 0 1158300 -389.40634 -389.40634 3.8622778 5.8021783 0.44313477 5.3415203 -389.40634 0 1158400 -389.40635 -389.40635 -1.4239205 -0.91143095 -3.2208769 -0.1394536 -389.40635 0 1158500 -389.40635 -389.40635 -0.57604505 -0.27173941 -0.64046287 -0.81593287 -389.40635 0 1158600 -389.40635 -389.40635 -0.0026392133 0.012159635 0.0023074511 -0.022384725 -389.40635 0 1158700 -389.40635 -389.40635 -0.0047061423 0.010315706 -0.02090907 -0.0035250628 -389.40635 0 1158800 -389.40635 -389.40635 0.00043550383 0.00051018101 0.00050291725 0.00029341323 -389.40635 0 1158900 -389.40635 -389.40635 -6.3155312e-06 9.1784659e-06 -5.8304544e-06 -2.2294605e-05 -389.40635 0 1159000 -389.40635 -389.40635 -3.726078e-09 6.752054e-09 -6.9533354e-09 -1.0976953e-08 -389.40635 0 1159069 -389.40635 -389.40635 -2.3781004e-09 -2.4821148e-09 -2.765673e-09 -1.8865133e-09 -389.40635 0 Loop time of 0.552763 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401215901 -389.406353638 -389.406353638 Force two-norm initial, final = 0.690326 1.0564e-11 Force max component initial, final = 0.625282 3.28412e-12 Final line search alpha, max atom move = 1 3.28412e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46341 | 0.46341 | 0.46341 | 0.0 | 83.84 Neigh | 0.020147 | 0.020147 | 0.020147 | 0.0 | 3.64 Comm | 0.017132 | 0.017132 | 0.017132 | 0.0 | 3.10 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.12 Other | | 0.05126 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 66 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 : 1159069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159069 -389.48523 -389.48523 -126.55527 3.6627084 -66.657804 -316.67072 -389.48523 0 1159100 -389.48765 -389.48765 -42.586231 -93.830203 5.5217814 -39.450272 -389.48765 0 1159200 -389.48782 -389.48782 -2.818004 -4.2722128 -0.030168395 -4.1516307 -389.48782 0 1159300 -389.48782 -389.48782 -0.25148806 -1.1110141 0.055253611 0.30129632 -389.48782 0 1159400 -389.48782 -389.48782 0.17915864 0.16890111 0.18734607 0.18122873 -389.48782 0 1159500 -389.48782 -389.48782 0.003575527 0.034332121 -0.0027234009 -0.020882139 -389.48782 0 1159600 -389.48782 -389.48782 -1.6336777e-05 -5.0101666e-05 0.0001095019 -0.00010841057 -389.48782 0 1159700 -389.48782 -389.48782 -3.8246778e-08 -1.1071725e-06 7.9233601e-07 2.0009613e-07 -389.48782 0 1159800 -389.48782 -389.48782 2.6353353e-09 -2.4555119e-11 6.911696e-09 1.018865e-09 -389.48782 0 1159900 -389.48782 -389.48782 1.8171139e-10 1.8307066e-08 1.2254296e-09 -1.8987361e-08 -389.48782 0 1159924 -389.48782 -389.48782 1.7796295e-09 2.8668174e-09 1.1191897e-09 1.3528812e-09 -389.48782 0 Loop time of 0.559077 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 = -389.485233556 -389.487824362 -389.487824362 Force two-norm initial, final = 0.423742 5.80394e-12 Force max component initial, final = 0.376018 3.40268e-12 Final line search alpha, max atom move = 1 3.40268e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47229 | 0.47229 | 0.47229 | 0.0 | 84.48 Neigh | 0.015087 | 0.015087 | 0.015087 | 0.0 | 2.70 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 3.08 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.12 Other | | 0.05364 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1159924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159924 -389.53883 -389.53883 -55.472386 77.476528 -1.5406641 -242.35302 -389.53883 0 1160000 -389.53977 -389.53977 -0.49912658 0.60825683 -0.35150687 -1.7541297 -389.53977 0 1160100 -389.53978 -389.53978 0.0047568957 0.015504456 -0.020691788 0.019458018 -389.53978 0 1160200 -389.53978 -389.53978 0.024652513 -0.027903114 0.036833516 0.065027137 -389.53978 0 1160300 -389.53978 -389.53978 -0.19196382 -0.17949403 -0.20210492 -0.19429252 -389.53978 0 1160364 -389.53978 -389.53978 -0.014017674 -0.012376445 -0.017103593 -0.012572983 -389.53978 0 Loop time of 0.305078 on 1 procs for 440 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 = -389.538828842 -389.539780589 -389.539780589 Force two-norm initial, final = 0.318458 3.04414e-05 Force max component initial, final = 0.287706 2.03028e-05 Final line search alpha, max atom move = 1 2.03028e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25385 | 0.25385 | 0.25385 | 0.0 | 83.21 Neigh | 0.011374 | 0.011374 | 0.011374 | 0.0 | 3.73 Comm | 0.0096874 | 0.0096874 | 0.0096874 | 0.0 | 3.18 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.12 Other | | 0.02971 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1160364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160364 -389.55722 -389.55722 15.895885 72.825535 53.387971 -78.525852 -389.55722 0 1160400 -389.55726 -389.55726 -1.5913541 -0.78094149 -3.2663911 -0.72672962 -389.55726 0 1160500 -389.55726 -389.55726 -1.7287748 -0.9153271 -2.2088504 -2.0621469 -389.55726 0 1160600 -389.55726 -389.55726 -0.94933266 -1.4038769 -0.72335399 -0.72076709 -389.55726 0 1160700 -389.55726 -389.55726 -0.87693483 -0.86464621 -1.2753 -0.4908583 -389.55726 0 1160800 -389.55726 -389.55726 0.056850018 0.29779495 0.264061 -0.39130589 -389.55726 0 1160900 -389.55726 -389.55726 0.0095276803 -0.18448756 0.13675795 0.076312642 -389.55726 0 1161000 -389.55726 -389.55726 0.05666911 -0.00062275894 0.027452547 0.14317754 -389.55726 0 1161100 -389.55726 -389.55726 0.00076115227 0.012570439 -0.015631134 0.0053441514 -389.55726 0 1161200 -389.55726 -389.55726 -4.40484e-05 -8.3515739e-05 -4.0910918e-05 -7.7185432e-06 -389.55726 0 1161300 -389.55726 -389.55726 -1.5051367e-06 -2.4571137e-06 -9.6930849e-07 -1.0889878e-06 -389.55726 0 1161301 -389.55726 -389.55726 2.3383404e-07 -4.2545248e-07 6.4162454e-07 4.8533006e-07 -389.55726 0 Loop time of 0.586655 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 = -389.557219038 -389.557261114 -389.557261114 Force two-norm initial, final = 0.142484 1.15507e-09 Force max component initial, final = 0.0932131 7.61603e-10 Final line search alpha, max atom move = 1 7.61603e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50706 | 0.50706 | 0.50706 | 0.0 | 86.43 Neigh | 0.0045211 | 0.0045211 | 0.0045211 | 0.0 | 0.77 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 3.03 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.13 Other | | 0.05638 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1161301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161301 -389.54394 -389.54394 102.95113 45.824341 90.018346 173.01072 -389.54394 0 1161400 -389.54438 -389.54438 -0.99938223 -0.74007648 -1.3009948 -0.95707541 -389.54438 0 1161500 -389.54438 -389.54438 -0.13768836 -0.23643283 -0.012863859 -0.1637684 -389.54438 0 1161600 -389.54438 -389.54438 -0.22886049 -0.2436346 -0.41217197 -0.030774884 -389.54438 0 1161700 -389.54438 -389.54438 0.15627329 0.004994788 0.45944874 0.0043763254 -389.54438 0 1161800 -389.54438 -389.54438 0.070792081 0.037291752 0.12763247 0.047452015 -389.54438 0 1161900 -389.54438 -389.54438 0.012335426 0.0027798526 0.019028472 0.015197952 -389.54438 0 1162000 -389.54438 -389.54438 0.0020463536 0.0026161319 0.0017987507 0.0017241781 -389.54438 0 1162100 -389.54438 -389.54438 -4.226304e-06 -0.00029427774 0.00029740958 -1.5810754e-05 -389.54438 0 1162109 -389.54438 -389.54438 0.00095014336 0.0011338114 0.00087879372 0.0008378249 -389.54438 0 Loop time of 0.52816 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 = -389.543937073 -389.544380289 -389.544380289 Force two-norm initial, final = 0.249244 1.97617e-06 Force max component initial, final = 0.205373 1.34611e-06 Final line search alpha, max atom move = 1 1.34611e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44385 | 0.44385 | 0.44385 | 0.0 | 84.04 Neigh | 0.016159 | 0.016159 | 0.016159 | 0.0 | 3.06 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 3.14 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.12 Other | | 0.05078 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1162109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162109 -389.50693 -389.50693 85.580504 2.6428259 71.692676 182.40601 -389.50693 0 1162200 -389.50776 -389.50776 1.5025356 0.35229209 3.0464188 1.1088958 -389.50776 0 1162300 -389.50777 -389.50777 0.28236933 0.24293027 0.31119865 0.29297906 -389.50777 0 1162400 -389.50777 -389.50777 0.010345933 0.011462743 0.0094588306 0.010116224 -389.50777 0 1162500 -389.50777 -389.50777 2.0690704e-05 8.5587663e-06 7.4548862e-05 -2.1035518e-05 -389.50777 0 1162600 -389.50777 -389.50777 -2.7895414e-06 1.2276236e-05 -3.4021803e-06 -1.724268e-05 -389.50777 0 1162619 -389.50777 -389.50777 8.8547922e-07 -3.7668986e-07 3.1539576e-06 -1.2083003e-07 -389.50777 0 Loop time of 0.338537 on 1 procs for 510 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 = -389.506930177 -389.507765526 -389.507765526 Force two-norm initial, final = 0.256691 4.61315e-09 Force max component initial, final = 0.216552 3.74472e-09 Final line search alpha, max atom move = 1 3.74472e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2837 | 0.2837 | 0.2837 | 0.0 | 83.80 Neigh | 0.011223 | 0.011223 | 0.011223 | 0.0 | 3.32 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 3.15 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.13 Other | | 0.03243 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162619 -389.45469 -389.45469 85.888518 -46.326799 66.945914 237.04644 -389.45469 0 1162700 -389.45584 -389.45584 -5.7874445 -2.5777825 -8.9093647 -5.8751864 -389.45584 0 1162800 -389.45585 -389.45585 -1.6693199 -1.1785812 -1.9801276 -1.8492507 -389.45585 0 1162900 -389.45586 -389.45586 0.67011173 0.099847273 0.74962044 1.1608675 -389.45586 0 1163000 -389.45586 -389.45586 0.052705375 -0.035556154 0.21019881 -0.016526531 -389.45586 0 1163100 -389.45586 -389.45586 -0.00041373538 0.016948826 -0.0048999533 -0.013290079 -389.45586 0 1163200 -389.45586 -389.45586 -8.1652965e-05 -9.0846456e-05 -7.1520114e-05 -8.2592325e-05 -389.45586 0 1163300 -389.45586 -389.45586 -5.6216623e-07 -4.8876289e-07 -1.0303299e-06 -1.6740593e-07 -389.45586 0 1163345 -389.45586 -389.45586 -5.7823627e-09 8.9838148e-08 -7.3154306e-08 -3.403093e-08 -389.45586 0 Loop time of 0.463795 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45469314 -389.455855333 -389.455855333 Force two-norm initial, final = 0.323659 6.29479e-10 Force max component initial, final = 0.281457 1.59906e-10 Final line search alpha, max atom move = 1 1.59906e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39469 | 0.39469 | 0.39469 | 0.0 | 85.10 Neigh | 0.0093617 | 0.0093617 | 0.0093617 | 0.0 | 2.02 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 3.08 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.12 Other | | 0.04478 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1163345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163345 -389.39569 -389.39569 85.050918 -83.224467 55.651464 282.72576 -389.39569 0 1163400 -389.39698 -389.39698 2.6946777 6.0908482 0.5925869 1.4005981 -389.39698 0 1163500 -389.39701 -389.39701 -0.3982683 -0.52252225 -0.6023176 -0.069965058 -389.39701 0 1163600 -389.39701 -389.39701 -0.15502288 -0.16170369 -0.22907418 -0.074290777 -389.39701 0 1163700 -389.39701 -389.39701 0.020121054 0.027701158 -0.017529715 0.050191719 -389.39701 0 1163800 -389.39701 -389.39701 0.062899029 0.03671976 0.076472843 0.075504485 -389.39701 0 1163845 -389.39701 -389.39701 -0.0019859852 -0.0025069442 -0.0027365105 -0.00071450071 -389.39701 0 Loop time of 0.329192 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395691768 -389.397007565 -389.397007565 Force two-norm initial, final = 0.379649 5.95969e-06 Force max component initial, final = 0.335737 3.25009e-06 Final line search alpha, max atom move = 1 3.25009e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27157 | 0.27157 | 0.27157 | 0.0 | 82.50 Neigh | 0.016333 | 0.016333 | 0.016333 | 0.0 | 4.96 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.16 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.12 Other | | 0.03041 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1163845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163845 -389.33743 -389.33743 60.867782 -123.25373 41.005484 264.85159 -389.33743 0 1163900 -389.33845 -389.33845 -1.7785388 -0.31949572 -3.5439294 -1.4721912 -389.33845 0 1164000 -389.33847 -389.33847 -0.46803978 -1.1926352 -0.48279101 0.27130684 -389.33847 0 1164100 -389.33847 -389.33847 0.0075434739 0.046011915 -0.023065965 -0.00031552837 -389.33847 0 1164172 -389.33847 -389.33847 -0.0068118655 -0.0071043246 -0.0073450337 -0.0059862382 -389.33847 0 Loop time of 0.197927 on 1 procs for 327 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 = -389.337426068 -389.338471948 -389.338471948 Force two-norm initial, final = 0.368843 1.64205e-05 Force max component initial, final = 0.314554 8.7245e-06 Final line search alpha, max atom move = 1 8.7245e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16976 | 0.16976 | 0.16976 | 0.0 | 85.77 Neigh | 0.0034854 | 0.0034854 | 0.0034854 | 0.0 | 1.76 Comm | 0.0059524 | 0.0059524 | 0.0059524 | 0.0 | 3.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.12 Other | | 0.01844 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1164172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164172 -389.28501 -389.28501 62.393862 -93.098123 38.613312 241.6664 -389.28501 0 1164200 -389.28574 -389.28574 21.800478 43.954162 22.352427 -0.90515575 -389.28574 0 1164300 -389.28581 -389.28581 -0.71581082 -1.5713846 -0.51575911 -0.060288783 -389.28581 0 1164400 -389.28581 -389.28581 -0.053334024 0.33648542 -0.12986363 -0.36662386 -389.28581 0 1164500 -389.28581 -389.28581 -0.00044408163 0.007194608 -0.0016651155 -0.0068617374 -389.28581 0 1164600 -389.28581 -389.28581 -0.00014486656 -0.00016822993 -0.00017102371 -9.5346049e-05 -389.28581 0 1164700 -389.28581 -389.28581 5.5856192e-07 4.5030879e-07 8.8758479e-07 3.3779217e-07 -389.28581 0 1164800 -389.28581 -389.28581 1.3587251e-08 1.3862403e-08 1.2474901e-08 1.442445e-08 -389.28581 0 1164900 -389.28581 -389.28581 -5.9090493e-09 -3.7395176e-09 -1.455999e-08 5.7235967e-10 -389.28581 0 1164902 -389.28581 -389.28581 -2.0175767e-09 -2.3732576e-09 -1.1155365e-09 -2.5639361e-09 -389.28581 0 Loop time of 0.467659 on 1 procs for 730 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 = -389.285014046 -389.28580582 -389.28580582 Force two-norm initial, final = 0.326388 6.9432e-12 Force max component initial, final = 0.287048 3.04498e-12 Final line search alpha, max atom move = 1 3.04498e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38934 | 0.38934 | 0.38934 | 0.0 | 83.25 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 4.27 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 3.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04317 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164902 -389.24271 -389.24271 110.44195 33.941975 43.185557 254.19833 -389.24271 0 1165000 -389.24347 -389.24347 -1.3463938 -5.4319402 2.6249497 -1.2321909 -389.24347 0 1165100 -389.24348 -389.24348 -0.34025145 -0.67438354 -0.60648325 0.26011244 -389.24348 0 1165200 -389.24348 -389.24348 0.11020322 0.12868977 0.10282864 0.099091241 -389.24348 0 1165300 -389.24348 -389.24348 -5.0198578e-07 -9.9148801e-06 2.0221097e-05 -1.1812174e-05 -389.24348 0 1165376 -389.24348 -389.24348 -1.7682303e-06 1.2069546e-05 -3.0120747e-05 1.274651e-05 -389.24348 0 Loop time of 0.295123 on 1 procs for 474 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 = -389.242712422 -389.243477744 -389.243477744 Force two-norm initial, final = 0.323013 4.41774e-08 Force max component initial, final = 0.301966 3.579e-08 Final line search alpha, max atom move = 1 3.579e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24504 | 0.24504 | 0.24504 | 0.0 | 83.03 Neigh | 0.013998 | 0.013998 | 0.013998 | 0.0 | 4.74 Comm | 0.0091474 | 0.0091474 | 0.0091474 | 0.0 | 3.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.12 Other | | 0.02653 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 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 : 1165376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165376 -389.21215 -389.21215 72.109622 -0.24380411 14.57602 201.99665 -389.21215 0 1165400 -389.21254 -389.21254 0.25200827 2.7058433 1.6560125 -3.605831 -389.21254 0 1165500 -389.21257 -389.21257 0.035374042 -0.27513996 0.37956678 0.0016953037 -389.21257 0 1165600 -389.21257 -389.21257 -0.016187422 -0.040957248 -0.01463393 0.0070289131 -389.21257 0 1165700 -389.21257 -389.21257 4.1484181e-05 -0.0022170929 0.0014370488 0.00090449666 -389.21257 0 1165800 -389.21257 -389.21257 -9.9363358e-08 9.2565959e-07 9.0661675e-07 -2.1303664e-06 -389.21257 0 1165856 -389.21257 -389.21257 3.8742065e-09 5.8915995e-08 4.4046542e-08 -9.1339918e-08 -389.21257 0 Loop time of 0.313856 on 1 procs for 480 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 = -389.212147434 -389.212574315 -389.212574315 Force two-norm initial, final = 0.250275 4.94295e-10 Force max component initial, final = 0.239995 1.18999e-10 Final line search alpha, max atom move = 1 1.18999e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25909 | 0.25909 | 0.25909 | 0.0 | 82.55 Neigh | 0.015432 | 0.015432 | 0.015432 | 0.0 | 4.92 Comm | 0.0098701 | 0.0098701 | 0.0098701 | 0.0 | 3.14 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.12 Other | | 0.029 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1165856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165856 -389.19106 -389.19106 104.44994 116.89083 12.577053 183.88192 -389.19106 0 1165900 -389.19134 -389.19134 -2.597479 -1.4834673 -3.9921495 -2.3168202 -389.19134 0 1166000 -389.19137 -389.19137 -0.83611336 -1.1532841 -1.2548037 -0.10025222 -389.19137 0 1166100 -389.19137 -389.19137 -0.10314933 -0.15361317 -0.10859031 -0.047244518 -389.19137 0 1166200 -389.19137 -389.19137 -0.078628201 -0.044140137 -0.091255009 -0.10048946 -389.19137 0 1166300 -389.19137 -389.19137 0.0069398748 0.0011684786 -0.0039757732 0.023626919 -389.19137 0 1166314 -389.19137 -389.19137 0.00033995675 0.0064085954 3.6527756e-05 -0.0054252529 -389.19137 0 Loop time of 0.300404 on 1 procs for 458 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 = -389.191055276 -389.19136887 -389.19136887 Force two-norm initial, final = 0.264884 1.05361e-05 Force max component initial, final = 0.218496 7.61509e-06 Final line search alpha, max atom move = 1 7.61509e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24705 | 0.24705 | 0.24705 | 0.0 | 82.24 Neigh | 0.015204 | 0.015204 | 0.015204 | 0.0 | 5.06 Comm | 0.0096378 | 0.0096378 | 0.0096378 | 0.0 | 3.21 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.11 Other | | 0.02807 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166314 -389.18032 -389.18032 70.652701 64.733865 6.0628053 141.16143 -389.18032 0 1166400 -389.18045 -389.18045 -1.395064 -0.96179654 -1.8424833 -1.380912 -389.18045 0 1166500 -389.18045 -389.18045 0.33569636 0.38229761 -0.45753934 1.0823308 -389.18045 0 1166600 -389.18045 -389.18045 0.17356581 0.096403679 -0.035319701 0.45961344 -389.18045 0 1166700 -389.18045 -389.18045 0.020655556 -0.033970578 0.0015151953 0.094422051 -389.18045 0 1166800 -389.18045 -389.18045 -6.7938796e-05 -0.00017975226 -0.00011660848 9.2544357e-05 -389.18045 0 1166847 -389.18045 -389.18045 0.00049257863 0.00055053318 0.00056853871 0.00035866399 -389.18045 0 Loop time of 0.350498 on 1 procs for 533 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 = -389.180323217 -389.180448698 -389.180448698 Force two-norm initial, final = 0.186512 1.23856e-06 Force max component initial, final = 0.167758 6.75779e-07 Final line search alpha, max atom move = 1 6.75779e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2941 | 0.2941 | 0.2941 | 0.0 | 83.91 Neigh | 0.010543 | 0.010543 | 0.010543 | 0.0 | 3.01 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 3.16 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.13 Other | | 0.03425 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1166847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166847 -389.17627 -389.17627 -19.291582 -108.66886 -23.206255 74.000369 -389.17627 0 1166900 -389.17632 -389.17632 -2.6157981 -4.0528869 -5.6548663 1.8603589 -389.17632 0 1167000 -389.17632 -389.17632 -0.23993203 -0.05575322 -0.21200444 -0.45203844 -389.17632 0 1167100 -389.17632 -389.17632 -0.020100009 -0.032436394 -0.015666668 -0.012196965 -389.17632 0 1167200 -389.17632 -389.17632 6.2508953e-06 9.3675556e-05 -0.00027129329 0.00019637042 -389.17632 0 1167300 -389.17632 -389.17632 2.7070024e-06 3.5545997e-06 2.6987258e-06 1.8676818e-06 -389.17632 0 1167354 -389.17632 -389.17632 -8.4183021e-09 -1.2063415e-08 -7.1120494e-09 -6.0794416e-09 -389.17632 0 Loop time of 0.332123 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176273336 -389.176324602 -389.176324602 Force two-norm initial, final = 0.159757 2.79513e-11 Force max component initial, final = 0.129156 1.43395e-11 Final line search alpha, max atom move = 1 1.43395e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28368 | 0.28368 | 0.28368 | 0.0 | 85.41 Neigh | 0.0048528 | 0.0048528 | 0.0048528 | 0.0 | 1.46 Comm | 0.010186 | 0.010186 | 0.010186 | 0.0 | 3.07 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.13 Other | | 0.03287 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1167354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167354 -389.18312 -389.18312 -9.2939754 -73.009636 -14.602186 59.729896 -389.18312 0 1167400 -389.18321 -389.18321 -0.42031486 2.2877052 0.071988507 -3.6206383 -389.18321 0 1167500 -389.18321 -389.18321 -0.75441259 -1.0591962 -0.57210748 -0.63193412 -389.18321 0 1167600 -389.18321 -389.18321 -0.057919321 0.039009417 0.0083575681 -0.22112495 -389.18321 0 1167700 -389.18321 -389.18321 -0.060389113 0.079241828 0.086695791 -0.34710496 -389.18321 0 1167800 -389.18321 -389.18321 0.0064145525 -0.04358098 0.032408025 0.030416612 -389.18321 0 1167877 -389.18321 -389.18321 -0.00088378534 -0.00096283278 -0.0016785448 -9.9784e-06 -389.18321 0 Loop time of 0.337281 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 = -389.183115277 -389.18320722 -389.18320722 Force two-norm initial, final = 0.119334 4.53242e-06 Force max component initial, final = 0.0867729 1.99497e-06 Final line search alpha, max atom move = 1 1.99497e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28604 | 0.28604 | 0.28604 | 0.0 | 84.81 Neigh | 0.007791 | 0.007791 | 0.007791 | 0.0 | 2.31 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.08 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.13 Other | | 0.03254 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1167877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167877 -389.19984 -389.19984 10.244088 -5.5097597 -17.634803 53.876825 -389.19984 0 1167900 -389.19998 -389.19998 -2.0762145 -7.4115484 -1.7448453 2.9277502 -389.19998 0 1168000 -389.19999 -389.19999 0.91240659 2.044895 0.41616199 0.27616279 -389.19999 0 1168100 -389.19999 -389.19999 0.20246994 0.18792379 -0.034514557 0.45400058 -389.19999 0 1168200 -389.19999 -389.19999 0.032293201 0.032922398 0.022747208 0.041209998 -389.19999 0 1168300 -389.19999 -389.19999 -0.0068867312 -0.0054988008 -0.008091827 -0.0070695658 -389.19999 0 1168400 -389.19999 -389.19999 -2.3956913e-05 -3.8868135e-05 -1.238397e-05 -2.0618636e-05 -389.19999 0 1168500 -389.19999 -389.19999 -1.256293e-06 -4.3602008e-06 -1.4407729e-06 2.0320946e-06 -389.19999 0 1168600 -389.19999 -389.19999 -1.2217299e-07 -1.6180914e-07 -1.2624823e-07 -7.8461602e-08 -389.19999 0 1168613 -389.19999 -389.19999 -3.9055556e-08 -2.3880474e-08 -7.9955835e-10 -9.2486637e-08 -389.19999 0 Loop time of 0.458714 on 1 procs for 736 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 = -389.199836975 -389.199985467 -389.199985467 Force two-norm initial, final = 0.0843849 1.14882e-10 Force max component initial, final = 0.064033 1.09913e-10 Final line search alpha, max atom move = 1 1.09913e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39455 | 0.39455 | 0.39455 | 0.0 | 86.01 Neigh | 0.0049257 | 0.0049257 | 0.0049257 | 0.0 | 1.07 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 3.02 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.13 Other | | 0.04464 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1168613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168613 -389.22881 -389.22881 8.6004175 6.4770732 -29.014759 48.338938 -389.22881 0 1168700 -389.22904 -389.22904 -0.83213414 -0.19049636 -2.2247943 -0.081111746 -389.22904 0 1168800 -389.22904 -389.22904 -0.6317286 -0.70660577 -0.2958755 -0.89270454 -389.22904 0 1168900 -389.22904 -389.22904 -0.68694437 -0.61430138 -0.72420487 -0.72232687 -389.22904 0 1169000 -389.22904 -389.22904 1.1149283 0.85300943 1.3763525 1.115423 -389.22904 0 1169100 -389.22904 -389.22904 0.013146089 0.039729915 -0.025891402 0.025599754 -389.22904 0 1169200 -389.22904 -389.22904 0.027079544 0.023257573 0.062958168 -0.0049771101 -389.22904 0 1169296 -389.22904 -389.22904 0.0050664872 -0.0039684997 0.0056653754 0.013502586 -389.22904 0 Loop time of 0.424761 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228812566 -389.229039221 -389.229039221 Force two-norm initial, final = 0.0919683 1.84202e-05 Force max component initial, final = 0.0574521 1.6047e-05 Final line search alpha, max atom move = 1 1.6047e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36525 | 0.36525 | 0.36525 | 0.0 | 85.99 Neigh | 0.0049908 | 0.0049908 | 0.0049908 | 0.0 | 1.17 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 3.02 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.13 Other | | 0.04107 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169296 -389.26822 -389.26822 56.693896 97.322678 -14.177082 86.936094 -389.26822 0 1169300 -389.26833 -389.26833 -49.118043 33.993959 -229.34958 48.001491 -389.26833 0 1169400 -389.2685 -389.2685 0.40836059 -0.46100843 1.1306661 0.5554241 -389.2685 0 1169500 -389.2685 -389.2685 0.082332807 0.028026761 0.19209384 0.026877822 -389.2685 0 1169600 -389.2685 -389.2685 0.11935476 -0.019512317 0.032099952 0.34547663 -389.2685 0 1169700 -389.2685 -389.2685 -0.039007482 0.0058120264 -0.066309272 -0.0565252 -389.2685 0 1169716 -389.2685 -389.2685 -0.0012700017 -0.036228886 0.017351517 0.015067365 -389.2685 0 Loop time of 0.262171 on 1 procs for 420 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 = -389.268223908 -389.268496836 -389.268496836 Force two-norm initial, final = 0.169461 5.11246e-05 Force max component initial, final = 0.115672 4.30599e-05 Final line search alpha, max atom move = 1 4.30599e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2225 | 0.2225 | 0.2225 | 0.0 | 84.87 Neigh | 0.0062959 | 0.0062959 | 0.0062959 | 0.0 | 2.40 Comm | 0.0080845 | 0.0080845 | 0.0080845 | 0.0 | 3.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.13 Other | | 0.02485 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1169716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169716 -389.31185 -389.31185 -46.240515 56.939649 -43.765168 -151.89602 -389.31185 0 1169800 -389.31245 -389.31245 -8.4142559 -7.26703 -10.732395 -7.2433429 -389.31245 0 1169900 -389.31246 -389.31246 -0.44623721 -0.39990103 -0.4882731 -0.45053751 -389.31246 0 1170000 -389.31246 -389.31246 0.0064849 0.012173116 -0.0014006535 0.0086822376 -389.31246 0 1170100 -389.31246 -389.31246 -0.00031265742 0.030471138 -0.025563234 -0.0058458766 -389.31246 0 1170200 -389.31246 -389.31246 6.5989932e-05 0.00037894375 -0.00026226388 8.1289928e-05 -389.31246 0 1170221 -389.31246 -389.31246 9.9475967e-05 -0.0001023243 0.00031712115 8.3631045e-05 -389.31246 0 Loop time of 0.334163 on 1 procs for 505 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 = -389.311846918 -389.312457003 -389.312457003 Force two-norm initial, final = 0.218053 4.1023e-07 Force max component initial, final = 0.180547 3.76916e-07 Final line search alpha, max atom move = 1 3.76916e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27447 | 0.27447 | 0.27447 | 0.0 | 82.14 Neigh | 0.017163 | 0.017163 | 0.017163 | 0.0 | 5.14 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 3.19 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.12 Other | | 0.03139 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1170221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170221 -389.35465 -389.35465 -142.83981 -40.5478 -60.191647 -327.77997 -389.35465 0 1170300 -389.35618 -389.35618 2.9964302 3.5126477 2.6993869 2.777256 -389.35618 0 1170400 -389.35622 -389.35622 -0.25027864 -0.27279527 -0.24359595 -0.23444471 -389.35622 0 1170500 -389.35622 -389.35622 -0.019645309 -0.026050412 -0.024664515 -0.0082209993 -389.35622 0 1170600 -389.35622 -389.35622 -0.0045511274 -0.0041375919 -0.0049622204 -0.0045535701 -389.35622 0 1170700 -389.35622 -389.35622 1.2446965e-05 0.00046450412 -0.0011554791 0.00072831589 -389.35622 0 1170800 -389.35622 -389.35622 -6.0561744e-07 -6.7668007e-07 -1.0913331e-06 -4.883917e-08 -389.35622 0 1170843 -389.35622 -389.35622 1.344358e-07 -1.4263512e-06 3.2800435e-07 1.5016543e-06 -389.35622 0 Loop time of 0.417123 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 = -389.354654536 -389.356221633 -389.356221633 Force two-norm initial, final = 0.413812 2.5014e-09 Force max component initial, final = 0.389578 1.78502e-09 Final line search alpha, max atom move = 1 1.78502e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34063 | 0.34063 | 0.34063 | 0.0 | 81.66 Neigh | 0.022744 | 0.022744 | 0.022744 | 0.0 | 5.45 Comm | 0.013595 | 0.013595 | 0.013595 | 0.0 | 3.26 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.03958 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1170843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170843 -389.39597 -389.39597 -151.46823 -57.42852 -62.410815 -334.56534 -389.39597 0 1170900 -389.39738 -389.39738 -1.3919169 -3.1430292 -0.7660919 -0.26662966 -389.39738 0 1171000 -389.39746 -389.39746 -0.011835125 -0.010488351 0.32185751 -0.34687453 -389.39746 0 1171100 -389.39746 -389.39746 -0.064812036 -0.13752878 0.054357959 -0.11126528 -389.39746 0 1171200 -389.39746 -389.39746 0.11215675 -0.02295508 0.20934177 0.15008358 -389.39746 0 1171300 -389.39746 -389.39746 -0.00010755861 -0.0012412297 -0.0010713826 0.0019899365 -389.39746 0 1171400 -389.39746 -389.39746 -7.4463962e-05 9.34258e-05 -1.8315032e-05 -0.00029850265 -389.39746 0 1171500 -389.39746 -389.39746 1.1532974e-06 1.1911187e-06 1.0107244e-06 1.2580493e-06 -389.39746 0 1171600 -389.39746 -389.39746 -1.6418752e-08 5.2132137e-09 -1.5482659e-07 1.0035712e-07 -389.39746 0 1171676 -389.39746 -389.39746 5.0098518e-09 -2.0789133e-08 -7.2501183e-09 4.3068806e-08 -389.39746 0 Loop time of 0.531854 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395967586 -389.397461826 -389.397461826 Force two-norm initial, final = 0.423624 6.72296e-11 Force max component initial, final = 0.397536 5.11819e-11 Final line search alpha, max atom move = 1 5.11819e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44226 | 0.44226 | 0.44226 | 0.0 | 83.15 Neigh | 0.02031 | 0.02031 | 0.02031 | 0.0 | 3.82 Comm | 0.017029 | 0.017029 | 0.017029 | 0.0 | 3.20 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.13 Other | | 0.05145 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1171676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171676 -389.42682 -389.42682 -90.886514 -42.032686 -54.148613 -176.47824 -389.42682 0 1171700 -389.42736 -389.42736 21.13666 22.921816 2.0408236 38.447341 -389.42736 0 1171800 -389.42742 -389.42742 0.48489549 0.09443122 0.73492012 0.62533513 -389.42742 0 1171900 -389.42742 -389.42742 -0.13879541 -0.45334883 0.024919147 0.012043462 -389.42742 0 1172000 -389.42742 -389.42742 0.090184748 0.1129493 0.056517144 0.1010878 -389.42742 0 1172100 -389.42742 -389.42742 -0.0038087397 0.062611345 0.0025751568 -0.076612721 -389.42742 0 1172200 -389.42742 -389.42742 -0.0068947149 -0.0099893544 -0.0055540364 -0.0051407538 -389.42742 0 1172300 -389.42742 -389.42742 -5.1111303e-05 -4.7667172e-05 -6.5607158e-05 -4.0059579e-05 -389.42742 0 1172400 -389.42742 -389.42742 -3.8321521e-07 4.4424102e-06 -3.6858657e-06 -1.9061901e-06 -389.42742 0 1172442 -389.42742 -389.42742 -7.1470479e-07 -6.6895668e-07 -7.2854265e-07 -7.4661503e-07 -389.42742 0 Loop time of 0.490884 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 = energy tolerance Energy initial, next-to-last, final = -389.42681721 -389.427424467 -389.427424467 Force two-norm initial, final = 0.237033 1.4822e-09 Force max component initial, final = 0.20964 8.86953e-10 Final line search alpha, max atom move = 1 8.86953e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40773 | 0.40773 | 0.40773 | 0.0 | 83.06 Neigh | 0.019331 | 0.019331 | 0.019331 | 0.0 | 3.94 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 3.24 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04714 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1172442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172442 -389.43862 -389.43862 -42.98918 -42.914043 -35.029036 -51.024459 -389.43862 0 1172500 -389.43872 -389.43872 -0.73819271 -1.0228381 -1.3951088 0.20336874 -389.43872 0 1172600 -389.43873 -389.43873 -0.17711499 -0.1120286 -0.14923456 -0.27008182 -389.43873 0 1172700 -389.43873 -389.43873 -0.21906392 -0.086549179 -0.20199968 -0.36864289 -389.43873 0 1172800 -389.43873 -389.43873 -0.0060046504 -0.069709905 0.088779441 -0.037083487 -389.43873 0 1172900 -389.43873 -389.43873 -0.0021799878 -0.00015220083 -0.0063386045 -4.9158011e-05 -389.43873 0 1173000 -389.43873 -389.43873 -8.5315871e-05 -9.5276431e-05 -5.7630903e-05 -0.00010304028 -389.43873 0 1173011 -389.43873 -389.43873 8.688443e-05 -0.00016598701 0.00033807102 8.8569286e-05 -389.43873 0 Loop time of 0.372491 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438622016 -389.438726887 -389.438726887 Force two-norm initial, final = 0.0945216 7.13945e-07 Force max component initial, final = 0.0606031 4.01502e-07 Final line search alpha, max atom move = 1 4.01502e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3108 | 0.3108 | 0.3108 | 0.0 | 83.44 Neigh | 0.013028 | 0.013028 | 0.013028 | 0.0 | 3.50 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 3.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.14 Other | | 0.03613 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1173011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173011 -389.42844 -389.42844 -73.028133 -92.84638 -27.884229 -98.35379 -389.42844 0 1173100 -389.42848 -389.42848 4.9012625 -0.73920144 6.6467662 8.7962226 -389.42848 0 1173200 -389.42849 -389.42849 2.1578787 2.9622126 -0.62840109 4.1398246 -389.42849 0 1173300 -389.42849 -389.42849 1.0390083 0.011246274 1.8685351 1.2372435 -389.42849 0 1173400 -389.42849 -389.42849 -0.47494548 -0.65393035 -0.23444119 -0.5364649 -389.42849 0 1173500 -389.42849 -389.42849 0.028258487 0.03540655 0.02832122 0.021047692 -389.42849 0 1173503 -389.42849 -389.42849 -0.042740201 -0.03655492 -0.047140311 -0.044525373 -389.42849 0 Loop time of 0.309296 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 = -389.428439654 -389.42849169 -389.42849169 Force two-norm initial, final = 0.164474 0.000108255 Force max component initial, final = 0.116807 5.59776e-05 Final line search alpha, max atom move = 1 5.59776e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25905 | 0.25905 | 0.25905 | 0.0 | 83.76 Neigh | 0.010551 | 0.010551 | 0.010551 | 0.0 | 3.41 Comm | 0.0097425 | 0.0097425 | 0.0097425 | 0.0 | 3.15 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.13 Other | | 0.02947 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1173503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173503 -389.38896 -389.38896 7.0431936 -35.427484 11.954023 44.603042 -389.38896 0 1173600 -389.38953 -389.38953 0.10124776 -0.95916216 0.78649486 0.47641058 -389.38953 0 1173700 -389.38953 -389.38953 0.04834943 0.040434477 0.054282153 0.050331661 -389.38953 0 1173800 -389.38953 -389.38953 0.038021504 0.038563292 0.040135143 0.035366076 -389.38953 0 1173900 -389.38953 -389.38953 0.0068272285 0.008013849 0.0063072712 0.0061605654 -389.38953 0 1174000 -389.38953 -389.38953 6.8037006e-07 1.454238e-06 -1.477054e-06 2.0639262e-06 -389.38953 0 1174100 -389.38953 -389.38953 9.9145816e-09 1.0961925e-08 2.7158048e-09 1.6066015e-08 -389.38953 0 1174200 -389.38953 -389.38953 -4.3678868e-08 -7.1410222e-08 -4.0601907e-08 -1.9024476e-08 -389.38953 0 1174203 -389.38953 -389.38953 -1.843814e-08 -1.9332898e-08 -1.9504922e-08 -1.6476599e-08 -389.38953 0 Loop time of 0.453001 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388957144 -389.389534255 -389.389534255 Force two-norm initial, final = 0.121754 3.92182e-11 Force max component initial, final = 0.0529662 2.31608e-11 Final line search alpha, max atom move = 1 2.31608e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38982 | 0.38982 | 0.38982 | 0.0 | 86.05 Neigh | 0.0029216 | 0.0029216 | 0.0029216 | 0.0 | 0.64 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 3.06 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.14 Other | | 0.04561 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174203 -389.31939 -389.31939 188.64817 118.8977 72.16991 374.87691 -389.31939 0 1174300 -389.32226 -389.32226 3.542293 4.8349326 2.562069 3.2298775 -389.32226 0 1174400 -389.32226 -389.32226 -0.45545608 -0.11559919 -0.42691689 -0.82385216 -389.32226 0 1174500 -389.32226 -389.32226 -1.0527353 -1.9063396 -0.087271554 -1.1645948 -389.32226 0 1174600 -389.32226 -389.32226 -0.45493525 -0.27617943 -1.3891815 0.30055522 -389.32226 0 1174700 -389.32226 -389.32226 0.046636272 0.058105043 0.01670406 0.065099712 -389.32226 0 1174800 -389.32226 -389.32226 0.015621643 0.036178646 -0.0013120477 0.011998332 -389.32226 0 1174900 -389.32226 -389.32226 0.0021782069 -0.0028025867 0.0030364712 0.0063007364 -389.32226 0 1175000 -389.32226 -389.32226 -3.7384827e-05 -7.9978797e-05 -1.9325824e-06 -3.0243101e-05 -389.32226 0 1175100 -389.32226 -389.32226 3.5134808e-08 3.205029e-08 3.1835494e-08 4.1518641e-08 -389.32226 0 1175200 -389.32226 -389.32226 -2.2488137e-08 3.583054e-08 -1.0190628e-07 -1.3886752e-09 -389.32226 0 1175265 -389.32226 -389.32226 -3.4943784e-10 -2.0680229e-09 3.9212265e-10 6.2758668e-10 -389.32226 0 Loop time of 0.668524 on 1 procs for 1062 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 = -389.319386965 -389.322264868 -389.322264868 Force two-norm initial, final = 0.51838 3.80871e-12 Force max component initial, final = 0.445172 2.4566e-12 Final line search alpha, max atom move = 1 2.4566e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56653 | 0.56653 | 0.56653 | 0.0 | 84.74 Neigh | 0.015754 | 0.015754 | 0.015754 | 0.0 | 2.36 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 3.11 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.13 Other | | 0.06438 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1175265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175265 -389.22806 -389.22806 276.65177 158.47167 74.056305 597.42735 -389.22806 0 1175300 -389.23317 -389.23317 11.430585 11.878024 11.78959 10.62414 -389.23317 0 1175400 -389.23336 -389.23336 -0.45517314 0.18355016 -0.87424565 -0.67482393 -389.23336 0 1175500 -389.23337 -389.23337 0.094876023 -0.49399131 -0.40836132 1.1869807 -389.23337 0 1175600 -389.23337 -389.23337 -0.2963963 -0.8706185 -0.32982949 0.31125909 -389.23337 0 1175689 -389.23337 -389.23337 0.0047484828 -0.0089846456 0.022631073 0.00059902135 -389.23337 0 Loop time of 0.295881 on 1 procs for 424 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 = -389.228057404 -389.233365497 -389.233365497 Force two-norm initial, final = 0.789605 4.09373e-05 Force max component initial, final = 0.709629 2.68892e-05 Final line search alpha, max atom move = 1 2.68892e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23228 | 0.23228 | 0.23228 | 0.0 | 78.50 Neigh | 0.025977 | 0.025977 | 0.025977 | 0.0 | 8.78 Comm | 0.01007 | 0.01007 | 0.01007 | 0.0 | 3.40 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.12 Other | | 0.02712 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1175689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175689 -389.12017 -389.12017 319.442 135.76105 75.979223 746.58571 -389.12017 0 1175700 -389.12641 -389.12641 56.690428 43.264225 17.806616 109.00044 -389.12641 0 1175800 -389.12758 -389.12758 17.139087 29.934047 13.686877 7.7963388 -389.12758 0 1175900 -389.12762 -389.12762 -0.52207766 -0.41596321 -0.47949208 -0.67077768 -389.12762 0 1176000 -389.12762 -389.12762 0.85913672 0.97395348 0.76776575 0.83569091 -389.12762 0 1176100 -389.12762 -389.12762 0.00064742675 0.0050050564 -0.0021414162 -0.00092135992 -389.12762 0 1176200 -389.12762 -389.12762 0.00012944955 0.00025212656 -0.00015444203 0.00029066411 -389.12762 0 1176254 -389.12762 -389.12762 1.0368204e-05 4.7912268e-05 -5.3377283e-05 3.6569627e-05 -389.12762 0 Loop time of 0.400044 on 1 procs for 565 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 = -389.120167046 -389.127620141 -389.127620141 Force two-norm initial, final = 0.960308 9.87771e-08 Force max component initial, final = 0.887116 6.34483e-08 Final line search alpha, max atom move = 1 6.34483e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30863 | 0.30863 | 0.30863 | 0.0 | 77.15 Neigh | 0.040194 | 0.040194 | 0.040194 | 0.0 | 10.05 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 3.50 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03664 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176254 -389.0046 -389.0046 398.31828 192.09801 139.53765 863.31917 -389.0046 0 1176300 -389.0138 -389.0138 -16.098238 -19.580361 -38.106921 9.3925674 -389.0138 0 1176400 -389.01441 -389.01441 3.7231804 3.8126515 5.9140171 1.4428727 -389.01441 0 1176500 -389.01442 -389.01442 1.7750246 2.3508099 0.34894079 2.6253232 -389.01442 0 1176600 -389.01442 -389.01442 0.6214576 0.25036353 1.9498456 -0.33583635 -389.01442 0 1176700 -389.01442 -389.01442 -0.064319246 -0.13752471 0.29784031 -0.35327334 -389.01442 0 1176800 -389.01442 -389.01442 0.00032801993 -0.003729547 0.0020830309 0.0026305759 -389.01442 0 1176900 -389.01442 -389.01442 -0.00015488729 0.00075686752 -0.00059058048 -0.00063094892 -389.01442 0 1177000 -389.01442 -389.01442 -7.6326422e-06 4.5538852e-06 -1.6978326e-05 -1.0473486e-05 -389.01442 0 1177100 -389.01442 -389.01442 1.2790959e-09 1.8065786e-09 -1.7982928e-09 3.8290018e-09 -389.01442 0 1177129 -389.01442 -389.01442 2.5742201e-08 2.9379332e-08 2.8700192e-08 1.914708e-08 -389.01442 0 Loop time of 0.581222 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 = -389.004602024 -389.014421798 -389.014421798 Force two-norm initial, final = 1.11821 5.39911e-11 Force max component initial, final = 1.02629 3.49574e-11 Final line search alpha, max atom move = 1 3.49574e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47502 | 0.47502 | 0.47502 | 0.0 | 81.73 Neigh | 0.029886 | 0.029886 | 0.029886 | 0.0 | 5.14 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 3.30 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05623 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 1177129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177129 -388.89527 -388.89527 488.10297 300.35209 216.85806 947.09876 -388.89527 0 1177200 -388.90745 -388.90745 -52.002058 -107.97557 -6.1145876 -41.916019 -388.90745 0 1177300 -388.90791 -388.90791 -1.2400884 5.2441834 -3.7059893 -5.2584593 -388.90791 0 1177400 -388.90791 -388.90791 0.22511135 0.0098328613 0.30320171 0.36229948 -388.90791 0 1177500 -388.90791 -388.90791 -0.33612285 -0.30033393 -0.39413771 -0.31389693 -388.90791 0 1177600 -388.90791 -388.90791 -0.37865645 -0.53177322 -0.31381705 -0.29037908 -388.90791 0 1177700 -388.90791 -388.90791 -0.040662975 -0.025897297 0.062238756 -0.15833039 -388.90791 0 1177800 -388.90791 -388.90791 0.063329904 0.2615304 0.054920882 -0.12646157 -388.90791 0 1177900 -388.90791 -388.90791 -0.0051826892 0.041997065 0.015399585 -0.072944718 -388.90791 0 1178000 -388.90791 -388.90791 -0.01141505 -0.026731835 0.0081354257 -0.01564874 -388.90791 0 1178100 -388.90791 -388.90791 -1.7024998e-05 -0.00037152349 0.0011037501 -0.00078330157 -388.90791 0 1178200 -388.90791 -388.90791 -4.386456e-05 -1.4136015e-05 -5.9897978e-05 -5.7559688e-05 -388.90791 0 1178300 -388.90791 -388.90791 3.4535725e-08 3.04323e-07 6.8428527e-08 -2.6914435e-07 -388.90791 0 1178388 -388.90791 -388.90791 -4.3975231e-09 -2.0544507e-09 -6.0857402e-09 -5.0523783e-09 -388.90791 0 Loop time of 0.80819 on 1 procs for 1259 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 = -388.895269515 -388.907913201 -388.907913201 Force two-norm initial, final = 1.25934 1.05372e-11 Force max component initial, final = 1.12666 7.24567e-12 Final line search alpha, max atom move = 1 7.24567e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66821 | 0.66821 | 0.66821 | 0.0 | 82.68 Neigh | 0.035616 | 0.035616 | 0.035616 | 0.0 | 4.41 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.23 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.13 Other | | 0.07699 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 115 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178388 -388.80612 -388.80612 442.10846 372.66346 149.6618 804.00011 -388.80612 0 1178400 -388.81378 -388.81378 -11.351721 -42.037985 -30.352445 38.335268 -388.81378 0 1178500 -388.8159 -388.8159 -2.7227936 -10.822258 -7.020174 9.6740509 -388.8159 0 1178600 -388.81596 -388.81596 0.78192854 0.19864378 0.7009308 1.446211 -388.81596 0 1178700 -388.81596 -388.81596 0.39995781 1.5594742 -0.30523766 -0.054363103 -388.81596 0 1178800 -388.81597 -388.81597 -0.33075181 -1.216246 -0.49167889 0.71566944 -388.81597 0 1178900 -388.81597 -388.81597 0.090541362 0.10188049 0.074441746 0.095301854 -388.81597 0 1179000 -388.81597 -388.81597 0.0049057912 0.0062890743 0.0030560132 0.005372286 -388.81597 0 1179100 -388.81597 -388.81597 -6.976293e-05 1.0266312e-05 0.00020145373 -0.00042100883 -388.81597 0 1179200 -388.81597 -388.81597 3.3551054e-09 2.3327278e-09 -6.7334193e-08 7.5066781e-08 -388.81597 0 1179300 -388.81597 -388.81597 -5.3833625e-09 -2.5514178e-09 -1.5230585e-08 1.6319149e-09 -388.81597 0 1179323 -388.81597 -388.81597 2.0866111e-09 7.142291e-09 -2.1529987e-09 1.2705411e-09 -388.81597 0 Loop time of 0.614773 on 1 procs for 935 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 = -388.806121381 -388.815966068 -388.815966068 Force two-norm initial, final = 1.11398 9.57129e-12 Force max component initial, final = 0.957319 8.51024e-12 Final line search alpha, max atom move = 1 8.51024e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50178 | 0.50178 | 0.50178 | 0.0 | 81.62 Neigh | 0.033814 | 0.033814 | 0.033814 | 0.0 | 5.50 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 3.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.12 Other | | 0.05834 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179323 -388.84591 -388.84591 -98.912845 13.213103 -130.07043 -179.8812 -388.84591 0 1179400 -388.8468 -388.8468 -0.91640075 -0.36795633 -1.5688045 -0.81244148 -388.8468 0 1179500 -388.84682 -388.84682 -0.15913689 0.42636744 -0.17092784 -0.73285028 -388.84682 0 1179600 -388.84682 -388.84682 -0.033861876 -0.40002256 0.19734088 0.10109605 -388.84682 0 1179700 -388.84682 -388.84682 0.47336176 0.76849081 0.28081719 0.37077727 -388.84682 0 1179800 -388.84682 -388.84682 0.17134288 0.22071011 0.28457429 0.0087442453 -388.84682 0 1179900 -388.84682 -388.84682 0.20841947 0.16399235 0.23943528 0.22183078 -388.84682 0 1180000 -388.84682 -388.84682 0.044217169 0.015523466 0.090688622 0.026439419 -388.84682 0 1180100 -388.84682 -388.84682 -0.00022110881 -0.0026350001 0.0030462914 -0.0010746177 -388.84682 0 1180186 -388.84682 -388.84682 2.6315212e-05 -0.00020281451 6.916012e-05 0.00021260002 -388.84682 0 Loop time of 0.570901 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.845912514 -388.846817495 -388.846817495 Force two-norm initial, final = 0.278947 3.64451e-07 Force max component initial, final = 0.214357 2.53347e-07 Final line search alpha, max atom move = 1 2.53347e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47798 | 0.47798 | 0.47798 | 0.0 | 83.72 Neigh | 0.019886 | 0.019886 | 0.019886 | 0.0 | 3.48 Comm | 0.017851 | 0.017851 | 0.017851 | 0.0 | 3.13 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.13 Other | | 0.05431 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 1180186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180186 -388.76083 -388.76083 285.06262 196.03428 38.148624 621.00495 -388.76083 0 1180200 -388.76611 -388.76611 122.23119 29.399602 85.264668 252.02931 -388.76611 0 1180300 -388.76787 -388.76787 -4.0045095 12.178101 -20.60211 -3.5895196 -388.76787 0 1180400 -388.76794 -388.76794 0.1332902 0.61710486 -0.030747563 -0.1864867 -388.76794 0 1180500 -388.76794 -388.76794 0.65231824 0.56005507 0.026534343 1.3703653 -388.76794 0 1180600 -388.76794 -388.76794 0.041298869 0.09825041 -0.0192771 0.044923298 -388.76794 0 1180700 -388.76794 -388.76794 0.003598952 -0.0169977 0.080551688 -0.052757132 -388.76794 0 1180776 -388.76794 -388.76794 0.0026661414 0.0027573626 0.0030574399 0.0021836218 -388.76794 0 Loop time of 0.410619 on 1 procs for 590 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 = -388.760830877 -388.767944548 -388.767944548 Force two-norm initial, final = 0.814327 5.65303e-06 Force max component initial, final = 0.739857 3.64553e-06 Final line search alpha, max atom move = 1 3.64553e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33199 | 0.33199 | 0.33199 | 0.0 | 80.85 Neigh | 0.025476 | 0.025476 | 0.025476 | 0.0 | 6.20 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 3.28 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.03908 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 82 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 : 1180776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180776 -388.69908 -388.69908 230.1131 180.02901 6.900049 503.41025 -388.69908 0 1180800 -388.70431 -388.70431 -40.02432 -26.848075 -41.129026 -52.09586 -388.70431 0 1180900 -388.70517 -388.70517 10.94743 8.2203488 7.8809902 16.740951 -388.70517 0 1181000 -388.70518 -388.70518 -0.9520002 -1.1291643 -0.836555 -0.89028128 -388.70518 0 1181100 -388.70518 -388.70518 -0.81570923 -0.85181846 -0.074766036 -1.5205432 -388.70518 0 1181200 -388.70518 -388.70518 -0.055631725 0.012647344 -0.087342582 -0.092199937 -388.70518 0 1181300 -388.70518 -388.70518 0.0071957633 0.011266401 0.018570118 -0.0082492295 -388.70518 0 1181400 -388.70518 -388.70518 0.039679433 0.040704596 -0.01058111 0.088914813 -388.70518 0 1181500 -388.70518 -388.70518 0.0042982679 0.0011288291 0.0061919724 0.0055740023 -388.70518 0 1181600 -388.70518 -388.70518 1.5824308e-05 -0.00022087601 0.00017865352 8.9695409e-05 -388.70518 0 1181700 -388.70518 -388.70518 2.4548147e-05 2.9177245e-05 2.2506341e-05 2.1960855e-05 -388.70518 0 1181800 -388.70518 -388.70518 1.1343642e-07 1.0960932e-07 1.3520384e-07 9.5496093e-08 -388.70518 0 1181833 -388.70518 -388.70518 -1.1067992e-10 -1.3638956e-09 2.3223386e-09 -1.2904828e-09 -388.70518 0 Loop time of 0.696286 on 1 procs for 1057 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 = -388.699077292 -388.705181854 -388.705181854 Force two-norm initial, final = 0.668797 6.75293e-12 Force max component initial, final = 0.600174 2.77119e-12 Final line search alpha, max atom move = 1 2.77119e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56882 | 0.56882 | 0.56882 | 0.0 | 81.69 Neigh | 0.037565 | 0.037565 | 0.037565 | 0.0 | 5.40 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 3.24 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.13 Other | | 0.06626 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1181833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181833 -388.65489 -388.65489 185.72 191.06019 -4.9358702 371.03567 -388.65489 0 1181900 -388.65973 -388.65973 -18.256155 -19.196725 -11.46392 -24.107822 -388.65973 0 1182000 -388.65997 -388.65997 -0.93236264 4.9378032 -3.5170491 -4.217842 -388.65997 0 1182100 -388.65998 -388.65998 -0.30300227 0.079957281 -0.3712298 -0.61773427 -388.65998 0 1182200 -388.65998 -388.65998 -0.0088247073 -0.014259686 0.02600046 -0.038214896 -388.65998 0 1182300 -388.65998 -388.65998 0.044208791 0.18236931 -0.12001255 0.070269616 -388.65998 0 1182400 -388.65998 -388.65998 0.020817684 -0.0091516281 -0.0062406888 0.077845368 -388.65998 0 1182451 -388.65998 -388.65998 -0.061379781 -0.082289378 -0.10282744 0.0009774782 -388.65998 0 Loop time of 0.425106 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654886858 -388.6599805 -388.6599805 Force two-norm initial, final = 0.522558 0.000192696 Force max component initial, final = 0.44267 0.000122799 Final line search alpha, max atom move = 1 0.000122799 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32484 | 0.32484 | 0.32484 | 0.0 | 76.41 Neigh | 0.046757 | 0.046757 | 0.046757 | 0.0 | 11.00 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 3.53 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.12 Other | | 0.0379 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 150 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 : 1182451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182451 -388.62781 -388.62781 184.91373 288.25761 -13.509434 279.993 -388.62781 0 1182500 -388.63105 -388.63105 -14.103655 -2.9659209 14.303522 -53.648566 -388.63105 0 1182600 -388.63137 -388.63137 -0.29627476 0.49695625 -1.5763739 0.19059335 -388.63137 0 1182700 -388.63137 -388.63137 0.36069613 1.2618232 -0.10989844 -0.069836411 -388.63137 0 1182800 -388.63137 -388.63137 0.43878453 -0.064276943 1.3007269 0.079903654 -388.63137 0 1182900 -388.63137 -388.63137 0.0061584334 0.0013761184 0.0095566085 0.0075425732 -388.63137 0 1183000 -388.63137 -388.63137 0.0029957969 0.0032075711 0.0026132356 0.0031665841 -388.63137 0 1183100 -388.63137 -388.63137 8.5933636e-05 0.00039468805 -0.00010073081 -3.6156333e-05 -388.63137 0 1183200 -388.63137 -388.63137 5.4016488e-05 2.8465267e-05 3.1440095e-05 0.0001021441 -388.63137 0 1183233 -388.63137 -388.63137 1.2518258e-06 1.1927306e-06 1.024318e-06 1.5384287e-06 -388.63137 0 Loop time of 0.5186 on 1 procs for 782 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 = -388.627811165 -388.63137033 -388.63137033 Force two-norm initial, final = 0.496029 2.68427e-09 Force max component initial, final = 0.34416 1.83679e-09 Final line search alpha, max atom move = 1 1.83679e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 82.33 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 4.57 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.13 Other | | 0.05026 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 1183233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183233 -388.61705 -388.61705 250.63984 358.40094 5.4176422 388.10094 -388.61705 0 1183300 -388.62018 -388.62018 -32.131236 12.580761 -67.134819 -41.839651 -388.62018 0 1183400 -388.62038 -388.62038 -0.25480035 1.1459468 -0.057319986 -1.8530279 -388.62038 0 1183500 -388.62038 -388.62038 -0.15834945 -0.19147694 -0.18927508 -0.094296312 -388.62038 0 1183600 -388.62038 -388.62038 -0.053676049 -0.053297742 -0.11362746 0.0058970521 -388.62038 0 1183700 -388.62038 -388.62038 0.0012448303 0.0067414466 -0.0046020614 0.0015951057 -388.62038 0 1183800 -388.62038 -388.62038 0.0011821104 0.015715368 -0.015465584 0.003296547 -388.62038 0 1183860 -388.62038 -388.62038 0.027036027 0.0072431223 0.03478903 0.039075928 -388.62038 0 Loop time of 0.410702 on 1 procs for 627 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 = -388.617046966 -388.620382219 -388.620382219 Force two-norm initial, final = 0.640429 6.61743e-05 Force max component initial, final = 0.463648 4.66815e-05 Final line search alpha, max atom move = 1 4.66815e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33032 | 0.33032 | 0.33032 | 0.0 | 80.43 Neigh | 0.027319 | 0.027319 | 0.027319 | 0.0 | 6.65 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 3.35 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.03867 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 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 : 1183860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183860 -388.61707 -388.61707 90.282105 64.308001 -7.7559787 214.29429 -388.61707 0 1183900 -388.61787 -388.61787 57.274881 42.158755 41.755436 87.910451 -388.61787 0 1184000 -388.61805 -388.61805 -0.13746071 -0.28455511 -0.1988137 0.070986663 -388.61805 0 1184100 -388.61806 -388.61806 -0.064093579 -0.055187542 0.037938397 -0.17503159 -388.61806 0 1184200 -388.61806 -388.61806 -0.14674679 -0.13322783 -0.14183413 -0.16517842 -388.61806 0 1184300 -388.61806 -388.61806 2.4049118e-05 1.3648047e-05 -3.7077117e-05 9.5576424e-05 -388.61806 0 1184342 -388.61806 -388.61806 1.973154e-06 1.570993e-06 5.5349159e-06 -1.186447e-06 -388.61806 0 Loop time of 0.345672 on 1 procs for 482 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 = -388.617065323 -388.618056667 -388.618056667 Force two-norm initial, final = 0.271127 2.48245e-08 Force max component initial, final = 0.256185 6.62066e-09 Final line search alpha, max atom move = 1 6.62066e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26482 | 0.26482 | 0.26482 | 0.0 | 76.61 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 10.49 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 3.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.11 Other | | 0.03185 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 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 : 1184342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184342 -388.61934 -388.61934 50.665172 12.467926 0.54111275 138.98648 -388.61934 0 1184400 -388.6196 -388.6196 0.40923856 8.4953775 -0.47565094 -6.7920109 -388.6196 0 1184500 -388.61966 -388.61966 -0.5992506 -0.50807204 -0.6832116 -0.60646817 -388.61966 0 1184600 -388.61966 -388.61966 0.16894192 0.12326953 0.32777485 0.055781381 -388.61966 0 1184700 -388.61966 -388.61966 -0.065036228 -0.055964019 -0.083239447 -0.055905219 -388.61966 0 1184798 -388.61966 -388.61966 0.0029614802 0.0013641528 -0.0038752632 0.011395551 -388.61966 0 Loop time of 0.316473 on 1 procs for 456 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 = -388.619341982 -388.61966228 -388.61966228 Force two-norm initial, final = 0.167527 1.64176e-05 Force max component initial, final = 0.166226 1.36269e-05 Final line search alpha, max atom move = 1 1.36269e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25433 | 0.25433 | 0.25433 | 0.0 | 80.37 Neigh | 0.020818 | 0.020818 | 0.020818 | 0.0 | 6.58 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 3.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.14 Other | | 0.03017 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 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 : 1184798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184798 -388.62344 -388.62344 -30.267424 -47.230529 16.54887 -60.120613 -388.62344 0 1184800 -388.62344 -388.62344 -10.767105 -5.2440667 -29.261477 2.2042292 -388.62344 0 1184900 -388.62369 -388.62369 6.5734224 0.5729524 5.4859834 13.661331 -388.62369 0 1185000 -388.62369 -388.62369 0.82242499 0.46937247 1.3249812 0.67292128 -388.62369 0 1185100 -388.62369 -388.62369 0.32755283 0.68374605 -0.0056728887 0.30458533 -388.62369 0 1185200 -388.62369 -388.62369 0.0004342199 -0.0023979715 0.0013967045 0.0023039268 -388.62369 0 1185300 -388.62369 -388.62369 -4.7286876e-05 2.0346754e-05 -0.0017226397 0.0015604323 -388.62369 0 1185331 -388.62369 -388.62369 0.00094887133 -0.0014270632 0.0029346695 0.0013390077 -388.62369 0 Loop time of 0.339596 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623438533 -388.623693321 -388.623693321 Force two-norm initial, final = 0.100295 6.8854e-06 Force max component initial, final = 0.0719269 3.51031e-06 Final line search alpha, max atom move = 1 3.51031e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28186 | 0.28186 | 0.28186 | 0.0 | 83.00 Neigh | 0.014127 | 0.014127 | 0.014127 | 0.0 | 4.16 Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 3.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.13 Other | | 0.03231 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 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 : 1185331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185331 -388.63133 -388.63133 -204.08558 -302.6446 36.58132 -346.19348 -388.63133 0 1185400 -388.63413 -388.63413 -35.906951 -24.2608 -48.13143 -35.328623 -388.63413 0 1185500 -388.63458 -388.63458 -17.503271 -27.534889 -9.414546 -15.560379 -388.63458 0 1185600 -388.63468 -388.63468 5.1488738 4.2743223 5.0362406 6.1360584 -388.63468 0 1185700 -388.63471 -388.63471 -2.0464295 -1.3726457 -2.0797675 -2.6868755 -388.63471 0 1185800 -388.63472 -388.63472 -0.73881969 -1.3981529 0.37416945 -1.1924756 -388.63472 0 1185900 -388.63472 -388.63472 -0.38652198 -0.79427969 -0.37857906 0.013292807 -388.63472 0 1186000 -388.63472 -388.63472 -0.083799694 -0.034680256 -0.12225768 -0.094461143 -388.63472 0 1186100 -388.63472 -388.63472 -0.15872988 -0.083269761 -0.22264767 -0.17027222 -388.63472 0 1186182 -388.63472 -388.63472 -0.011504544 -0.012098629 -0.010168002 -0.012246999 -388.63472 0 Loop time of 0.596909 on 1 procs for 851 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 = -388.63132938 -388.634721828 -388.634721828 Force two-norm initial, final = 0.560066 2.47107e-05 Force max component initial, final = 0.414118 1.4652e-05 Final line search alpha, max atom move = 1 1.4652e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46189 | 0.46189 | 0.46189 | 0.0 | 77.38 Neigh | 0.059313 | 0.059313 | 0.059313 | 0.0 | 9.94 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 3.54 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.12 Other | | 0.0537 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 178 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 : 1186182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186182 -388.66277 -388.66277 -141.1159 -234.22464 19.227013 -208.35007 -388.66277 0 1186200 -388.66585 -388.66585 -54.813647 -190.3338 17.65135 8.241511 -388.66585 0 1186300 -388.66845 -388.66845 9.3382557 54.167039 -14.147206 -12.005066 -388.66845 0 1186400 -388.66851 -388.66851 0.18584128 1.0714011 0.14965606 -0.66353334 -388.66851 0 1186500 -388.66852 -388.66852 0.069995325 0.54835733 -0.18268166 -0.1556897 -388.66852 0 1186600 -388.66852 -388.66852 0.029464947 0.066740067 0.027682147 -0.006027374 -388.66852 0 1186700 -388.66852 -388.66852 0.0056549914 0.0046143926 0.0087271216 0.0036234601 -388.66852 0 1186800 -388.66852 -388.66852 0.0071907993 0.0086799735 0.012711266 0.00018115849 -388.66852 0 1186900 -388.66852 -388.66852 9.8145327e-07 8.1945847e-07 3.3831337e-06 -1.2582323e-06 -388.66852 0 1187000 -388.66852 -388.66852 1.1674226e-07 -1.6319632e-06 -1.0059997e-06 2.9881897e-06 -388.66852 0 1187100 -388.66852 -388.66852 -8.1561346e-10 1.3337205e-08 2.5831401e-09 -1.8367186e-08 -388.66852 0 1187138 -388.66852 -388.66852 -8.4186242e-09 -7.5892882e-09 -7.2556772e-09 -1.0410907e-08 -388.66852 0 Loop time of 0.608572 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.662772105 -388.668519124 -388.668519124 Force two-norm initial, final = 0.39263 1.93318e-11 Force max component initial, final = 0.279835 1.24419e-11 Final line search alpha, max atom move = 1 1.24419e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50903 | 0.50903 | 0.50903 | 0.0 | 83.64 Neigh | 0.020688 | 0.020688 | 0.020688 | 0.0 | 3.40 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.14 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.0588 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187138 -388.71594 -388.71594 -141.74417 -138.70441 4.8499645 -291.37806 -388.71594 0 1187200 -388.72106 -388.72106 6.682249 3.9992046 -0.70589106 16.753434 -388.72106 0 1187300 -388.72131 -388.72131 2.6824597 2.4940447 2.092422 3.4609125 -388.72131 0 1187400 -388.72133 -388.72133 0.094216549 0.15542377 0.04355789 0.083667982 -388.72133 0 1187500 -388.72133 -388.72133 -0.056897348 -0.077032579 -0.050808352 -0.042851112 -388.72133 0 1187600 -388.72133 -388.72133 -0.0010323904 -0.00055690835 -0.00033795457 -0.0022023083 -388.72133 0 1187678 -388.72133 -388.72133 -0.00016283792 -0.00029740609 0.00040906694 -0.00060017459 -388.72133 0 Loop time of 0.384671 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 = -388.715944769 -388.721334458 -388.721334458 Force two-norm initial, final = 0.412346 5.40525e-06 Force max component initial, final = 0.347741 9.02892e-07 Final line search alpha, max atom move = 1 9.02892e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2955 | 0.2955 | 0.2955 | 0.0 | 76.82 Neigh | 0.040425 | 0.040425 | 0.040425 | 0.0 | 10.51 Comm | 0.013453 | 0.013453 | 0.013453 | 0.0 | 3.50 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.11 Other | | 0.03477 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1187678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187678 -388.7859 -388.7859 -203.73419 -163.0266 -47.731168 -400.44482 -388.7859 0 1187700 -388.79074 -388.79074 22.006372 18.682164 36.347038 10.989914 -388.79074 0 1187800 -388.79156 -388.79156 -25.237544 -22.366477 -20.829373 -32.516783 -388.79156 0 1187900 -388.79159 -388.79159 0.68723807 0.5491662 0.85212411 0.66042389 -388.79159 0 1188000 -388.79159 -388.79159 0.6052225 0.27852381 0.33583576 1.2013079 -388.79159 0 1188100 -388.79159 -388.79159 -0.45132007 -0.68246132 -0.28241231 -0.38908657 -388.79159 0 1188200 -388.79159 -388.79159 -0.42567303 -0.55350431 -0.43664892 -0.28686585 -388.79159 0 1188300 -388.79159 -388.79159 -0.060779125 -0.060274243 -0.085135929 -0.036927203 -388.79159 0 1188400 -388.79159 -388.79159 -0.32543128 -0.34906537 -0.18177002 -0.44545846 -388.79159 0 1188500 -388.79159 -388.79159 -0.0037019965 -0.12956604 0.036099435 0.082360613 -388.79159 0 1188600 -388.79159 -388.79159 0.025375778 0.019890741 -0.0038039289 0.060040522 -388.79159 0 1188700 -388.79159 -388.79159 -0.036824468 -0.039981726 -0.034395293 -0.036096386 -388.79159 0 1188800 -388.79159 -388.79159 0.00014366414 0.0013430021 -0.00054420521 -0.00036780448 -388.79159 0 1188900 -388.79159 -388.79159 0.00014621525 0.000160397 0.00013642113 0.00014182763 -388.79159 0 1188952 -388.79159 -388.79159 0.00021614019 0.00019036568 0.00025282343 0.00020523145 -388.79159 0 Loop time of 0.827021 on 1 procs for 1274 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 = -388.785899185 -388.791589625 -388.791589625 Force two-norm initial, final = 0.551111 4.50275e-07 Force max component initial, final = 0.477551 3.01279e-07 Final line search alpha, max atom move = 1 3.01279e-07 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69004 | 0.69004 | 0.69004 | 0.0 | 83.44 Neigh | 0.03111 | 0.03111 | 0.03111 | 0.0 | 3.76 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 3.15 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.13 Other | | 0.07851 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188952 -388.86938 -388.86938 -278.95887 -214.33939 -119.19022 -503.34702 -388.86938 0 1189000 -388.87569 -388.87569 34.127351 26.683067 52.829113 22.869873 -388.87569 0 1189100 -388.87615 -388.87615 -23.221786 -35.540757 -12.076259 -22.048343 -388.87615 0 1189200 -388.8762 -388.8762 0.73442144 0.63265403 1.4898478 0.080762535 -388.8762 0 1189300 -388.87621 -388.87621 -0.86387185 -0.027112701 -1.141109 -1.4233938 -388.87621 0 1189400 -388.87621 -388.87621 0.027660685 0.013453215 0.030920277 0.038608562 -388.87621 0 1189500 -388.87621 -388.87621 0.027158795 0.026917098 0.026940502 0.027618785 -388.87621 0 1189600 -388.87621 -388.87621 0.0037553712 0.0015256754 -0.0027876117 0.01252805 -388.87621 0 1189643 -388.87621 -388.87621 -0.0029730441 -0.0032285055 -0.0093877177 0.0036970909 -388.87621 0 Loop time of 0.465268 on 1 procs for 691 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 = -388.869381767 -388.876205452 -388.876205452 Force two-norm initial, final = 0.704114 2.12579e-05 Force max component initial, final = 0.599893 1.11802e-05 Final line search alpha, max atom move = 1 1.11802e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36943 | 0.36943 | 0.36943 | 0.0 | 79.40 Neigh | 0.03711 | 0.03711 | 0.03711 | 0.0 | 7.98 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 3.38 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.11 Other | | 0.04236 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189643 -388.96697 -388.96697 -383.52469 -348.28911 -166.9838 -635.30116 -388.96697 0 1189700 -388.9768 -388.9768 -7.5984832 -11.753818 -10.403567 -0.63806442 -388.9768 0 1189800 -388.97733 -388.97733 -7.4385293 -9.0424036 -12.084234 -1.1889499 -388.97733 0 1189900 -388.97735 -388.97735 1.7330256 2.883551 1.2045214 1.1110045 -388.97735 0 1190000 -388.97735 -388.97735 -0.13636708 0.92774775 0.79307387 -2.1299229 -388.97735 0 1190100 -388.97735 -388.97735 -0.3083234 -0.39362417 -0.37596464 -0.1553814 -388.97735 0 1190200 -388.97735 -388.97735 0.052605801 -0.008023217 -0.099863594 0.26570421 -388.97735 0 1190300 -388.97735 -388.97735 0.077513512 0.29474957 0.068192433 -0.13040146 -388.97735 0 1190400 -388.97735 -388.97735 0.16101699 0.17800496 0.14009869 0.1649473 -388.97735 0 1190497 -388.97735 -388.97735 -0.00044233491 -0.0051611852 0.0053337226 -0.0014995421 -388.97735 0 Loop time of 0.564067 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966971278 -388.977347717 -388.977347717 Force two-norm initial, final = 0.925165 9.22988e-06 Force max component initial, final = 0.756645 6.34549e-06 Final line search alpha, max atom move = 1 6.34549e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4601 | 0.4601 | 0.4601 | 0.0 | 81.57 Neigh | 0.033937 | 0.033937 | 0.033937 | 0.0 | 6.02 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 3.19 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05121 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190497 -389.08522 -389.08522 -414.90413 -262.7808 -114.42162 -867.50995 -389.08522 0 1190500 -389.08605 -389.08605 366.07936 267.07216 154.53561 676.63031 -389.08605 0 1190600 -389.0962 -389.0962 4.4587231 4.5160622 4.9024136 3.9576936 -389.0962 0 1190700 -389.09628 -389.09628 2.0493391 0.71560676 2.3014112 3.1309995 -389.09628 0 1190800 -389.09628 -389.09628 2.2080533 3.0154197 4.2667738 -0.65803373 -389.09628 0 1190900 -389.09629 -389.09629 -2.6526045 -1.7358074 -2.5339523 -3.6880537 -389.09629 0 1191000 -389.09629 -389.09629 -0.16671637 0.023237131 -0.23835484 -0.2850314 -389.09629 0 1191100 -389.09629 -389.09629 -0.21605266 -0.037642022 -0.1360575 -0.47445847 -389.09629 0 1191200 -389.09629 -389.09629 -0.010095138 -0.0029814673 -0.073346083 0.046042137 -389.09629 0 1191300 -389.09629 -389.09629 -0.010517291 -0.0065533059 -0.021253334 -0.0037452327 -389.09629 0 1191331 -389.09629 -389.09629 7.4474441e-05 -0.00051173024 0.00055179024 0.00018336333 -389.09629 0 Loop time of 0.580847 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085222138 -389.096288964 -389.096288964 Force two-norm initial, final = 1.12796 1.94134e-06 Force max component initial, final = 1.03222 6.55965e-07 Final line search alpha, max atom move = 1 6.55965e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46523 | 0.46523 | 0.46523 | 0.0 | 80.09 Neigh | 0.043493 | 0.043493 | 0.043493 | 0.0 | 7.49 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 3.26 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.05234 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 133 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 : 1191331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191331 -389.20893 -389.20893 -355.77188 -149.58415 -147.16463 -770.56688 -389.20893 0 1191400 -389.21753 -389.21753 -22.934765 17.308235 -66.376898 -19.735633 -389.21753 0 1191500 -389.21767 -389.21767 -1.1425674 -1.1320499 -1.2713706 -1.0242818 -389.21767 0 1191600 -389.21767 -389.21767 0.88954177 2.0284976 0.19044027 0.44968742 -389.21767 0 1191700 -389.21767 -389.21767 -1.0630896 -1.0139157 -1.1881677 -0.98718545 -389.21767 0 1191800 -389.21767 -389.21767 -0.0080025103 -0.010122474 -0.0061417987 -0.0077432578 -389.21767 0 1191900 -389.21767 -389.21767 -0.00018504563 -0.00026791277 -0.00026133389 -2.5890213e-05 -389.21767 0 1192000 -389.21767 -389.21767 -0.0013732473 -0.00091334282 -0.0018790988 -0.0013273002 -389.21767 0 1192066 -389.21767 -389.21767 -9.2213221e-07 -6.6651056e-06 -4.4892615e-06 8.3879705e-06 -389.21767 0 Loop time of 0.497597 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208929208 -389.217669915 -389.217669915 Force two-norm initial, final = 0.995467 3.85552e-08 Force max component initial, final = 0.916169 9.97439e-09 Final line search alpha, max atom move = 1 9.97439e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40252 | 0.40252 | 0.40252 | 0.0 | 80.89 Neigh | 0.033888 | 0.033888 | 0.033888 | 0.0 | 6.81 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04448 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 109 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192066 -389.3228 -389.3228 -263.62992 -81.136457 -97.269999 -612.4833 -389.3228 0 1192100 -389.32853 -389.32853 -12.402324 -1.5090612 -23.997453 -11.700458 -389.32853 0 1192200 -389.32897 -389.32897 -0.41195803 -0.17562893 0.23743559 -1.2976808 -389.32897 0 1192300 -389.32898 -389.32898 1.287367 3.128732 0.1684284 0.56494049 -389.32898 0 1192400 -389.32898 -389.32898 1.5213065 3.2857597 1.5803092 -0.30214945 -389.32898 0 1192500 -389.32898 -389.32898 0.065986154 0.13142354 -0.23466936 0.30120428 -389.32898 0 1192600 -389.32898 -389.32898 0.042391332 0.13219095 -0.11733159 0.11231465 -389.32898 0 1192700 -389.32898 -389.32898 0.079911488 0.18133468 -0.033099115 0.091498902 -389.32898 0 1192800 -389.32898 -389.32898 -0.1071773 -0.12437331 -0.039275276 -0.15788332 -389.32898 0 1192900 -389.32898 -389.32898 -0.010301455 -0.010075504 -0.0096779648 -0.011150896 -389.32898 0 1193000 -389.32898 -389.32898 -0.00018296034 -0.00033261535 -0.00068289895 0.00046663329 -389.32898 0 1193100 -389.32898 -389.32898 6.2318374e-07 -1.9466079e-06 1.3049533e-06 2.5112058e-06 -389.32898 0 1193176 -389.32898 -389.32898 8.9754683e-06 8.2969971e-06 9.6203757e-06 9.0090322e-06 -389.32898 0 Loop time of 0.728156 on 1 procs for 1110 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 = -389.322801174 -389.328982819 -389.328982819 Force two-norm initial, final = 0.7902 1.85293e-08 Force max component initial, final = 0.727793 1.14274e-08 Final line search alpha, max atom move = 1 1.14274e-08 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61139 | 0.61139 | 0.61139 | 0.0 | 83.96 Neigh | 0.026434 | 0.026434 | 0.026434 | 0.0 | 3.63 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 3.07 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.13 Other | | 0.06683 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1193176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193176 -389.41697 -389.41697 -203.80393 -58.86226 -86.361496 -466.18803 -389.41697 0 1193200 -389.42079 -389.42079 -16.175917 -82.726607 30.975946 3.2229086 -389.42079 0 1193300 -389.42118 -389.42118 -6.396565 -6.0715131 -11.866968 -1.251214 -389.42118 0 1193400 -389.42119 -389.42119 -2.3919076 -4.5979775 -1.5074589 -1.0702862 -389.42119 0 1193500 -389.42119 -389.42119 0.38293644 -0.1079544 0.44274597 0.81401774 -389.42119 0 1193600 -389.42119 -389.42119 -0.067636365 -0.088095517 -0.027996253 -0.086817327 -389.42119 0 1193700 -389.42119 -389.42119 -0.077202168 -0.038067172 -0.023842418 -0.16969691 -389.42119 0 1193752 -389.42119 -389.42119 -0.020238906 -0.020549442 -0.027981216 -0.01218606 -389.42119 0 Loop time of 0.372401 on 1 procs for 576 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 = -389.416965023 -389.421186958 -389.421186958 Force two-norm initial, final = 0.609839 5.74778e-05 Force max component initial, final = 0.55373 3.3226e-05 Final line search alpha, max atom move = 1 3.3226e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30947 | 0.30947 | 0.30947 | 0.0 | 83.10 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 4.58 Comm | 0.011548 | 0.011548 | 0.011548 | 0.0 | 3.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.03378 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1193752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193752 -389.48796 -389.48796 -132.47358 -15.880283 -104.1186 -277.42185 -389.48796 0 1193800 -389.48996 -389.48996 -3.9137614 -4.3105332 -14.54633 7.1155787 -389.48996 0 1193900 -389.49002 -389.49002 -1.4146607 -4.3877735 1.8162389 -1.6724475 -389.49002 0 1194000 -389.49003 -389.49003 -0.11050896 -0.1191715 -0.15382995 -0.058525434 -389.49003 0 1194100 -389.49003 -389.49003 0.00056938932 -0.0089069216 0.0023403578 0.0082747317 -389.49003 0 1194200 -389.49003 -389.49003 -2.5567384e-05 0.00026539285 5.6794181e-05 -0.00039888918 -389.49003 0 1194300 -389.49003 -389.49003 -3.5878446e-06 -3.4763025e-06 -3.9569577e-06 -3.3302734e-06 -389.49003 0 1194400 -389.49003 -389.49003 -1.1476747e-08 -3.3876977e-08 5.0096276e-09 -5.5628919e-09 -389.49003 0 1194485 -389.49003 -389.49003 -1.2040205e-10 -3.0933596e-10 8.7156386e-10 -9.2343403e-10 -389.49003 0 Loop time of 0.504418 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 = -389.487960042 -389.49002947 -389.49002947 Force two-norm initial, final = 0.387571 4.58463e-12 Force max component initial, final = 0.329405 1.25938e-12 Final line search alpha, max atom move = 1 1.25938e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41753 | 0.41753 | 0.41753 | 0.0 | 82.77 Neigh | 0.022015 | 0.022015 | 0.022015 | 0.0 | 4.36 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 3.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.11 Other | | 0.04832 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1194485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194485 -389.52808 -389.52808 -63.503986 61.53565 -37.051033 -214.99657 -389.52808 0 1194500 -389.52865 -389.52865 -8.3412908 -11.040307 -14.11557 0.13200452 -389.52865 0 1194600 -389.52873 -389.52873 -0.6706095 -1.4241981 -0.79975474 0.21212437 -389.52873 0 1194700 -389.52873 -389.52873 -1.0953703 -2.1285306 -0.64186767 -0.51571277 -389.52873 0 1194800 -389.52873 -389.52873 -0.59279745 0.02490897 -0.90502673 -0.89827459 -389.52873 0 1194893 -389.52873 -389.52873 0.023879932 0.016195172 0.020568121 0.034876502 -389.52873 0 Loop time of 0.272647 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528081638 -389.528734574 -389.528734574 Force two-norm initial, final = 0.280931 7.17953e-05 Force max component initial, final = 0.255225 4.14083e-05 Final line search alpha, max atom move = 1 4.14083e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22521 | 0.22521 | 0.22521 | 0.0 | 82.60 Neigh | 0.012964 | 0.012964 | 0.012964 | 0.0 | 4.75 Comm | 0.0085719 | 0.0085719 | 0.0085719 | 0.0 | 3.14 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.11 Other | | 0.02553 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1194893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194893 -389.53271 -389.53271 53.75975 86.357759 30.969404 43.952089 -389.53271 0 1194900 -389.53279 -389.53279 -1.0435225 -3.8635301 0.95733604 -0.22437352 -389.53279 0 1195000 -389.5328 -389.5328 -0.50704209 0.36092958 -1.6249389 -0.25711699 -389.5328 0 1195100 -389.5328 -389.5328 -0.16928146 0.12861798 0.017197088 -0.65365945 -389.5328 0 1195200 -389.5328 -389.5328 -0.1976506 -0.54529863 -0.17461668 0.12696351 -389.5328 0 1195300 -389.5328 -389.5328 -0.027615207 -0.13754849 0.068391419 -0.013688546 -389.5328 0 1195400 -389.5328 -389.5328 -0.0041186246 0.0075664046 -0.01425292 -0.0056693585 -389.5328 0 1195447 -389.5328 -389.5328 0.0023966421 0.014477876 -0.0083757445 0.0010877951 -389.5328 0 Loop time of 0.341851 on 1 procs for 554 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 = -389.532713857 -389.532801797 -389.532801797 Force two-norm initial, final = 0.126158 2.04102e-05 Force max component initial, final = 0.102507 1.71853e-05 Final line search alpha, max atom move = 1 1.71853e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29701 | 0.29701 | 0.29701 | 0.0 | 86.88 Neigh | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.36 Comm | 0.010164 | 0.010164 | 0.010164 | 0.0 | 2.97 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.13 Other | | 0.03289 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1195447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195447 -389.50625 -389.50625 76.496045 45.220043 49.779019 134.48907 -389.50625 0 1195500 -389.50687 -389.50687 4.0259509 7.9360193 5.8599039 -1.7180706 -389.50687 0 1195600 -389.50688 -389.50688 1.9100152 -0.015484762 2.6924403 3.0530899 -389.50688 0 1195700 -389.50689 -389.50689 0.28655207 0.81614824 5.5060084 -5.4625005 -389.50689 0 1195800 -389.50689 -389.50689 1.0648382 1.0537037 1.4659553 0.67485561 -389.50689 0 1195900 -389.50689 -389.50689 0.071091978 0.14432882 0.050504181 0.01844293 -389.50689 0 1196000 -389.50689 -389.50689 0.13004689 -0.017556938 0.2581836 0.14951401 -389.50689 0 1196100 -389.50689 -389.50689 0.063299816 -0.033946694 0.19265864 0.031187502 -389.50689 0 1196200 -389.50689 -389.50689 0.10328211 0.073469017 0.15774473 0.078632582 -389.50689 0 1196300 -389.50689 -389.50689 0.00088397141 0.0031931465 0.0040060072 -0.0045472395 -389.50689 0 1196400 -389.50689 -389.50689 5.2338217e-06 4.1017714e-05 3.2482235e-06 -2.8564472e-05 -389.50689 0 1196500 -389.50689 -389.50689 2.2240888e-05 -2.4457514e-06 2.5255308e-05 4.3913108e-05 -389.50689 0 1196600 -389.50689 -389.50689 -3.4880319e-09 -9.2811606e-09 4.1647095e-09 -5.3476446e-09 -389.50689 0 1196700 -389.50689 -389.50689 7.4440266e-09 2.0222267e-08 9.4657016e-09 -7.3558883e-09 -389.50689 0 1196738 -389.50689 -389.50689 2.6189189e-08 6.4458754e-08 -4.9008396e-09 1.9009652e-08 -389.50689 0 Loop time of 0.818803 on 1 procs for 1291 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 = -389.506251379 -389.506889824 -389.506889824 Force two-norm initial, final = 0.203859 8.0093e-11 Force max component initial, final = 0.159649 7.65277e-11 Final line search alpha, max atom move = 1 7.65277e-11 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70057 | 0.70057 | 0.70057 | 0.0 | 85.56 Neigh | 0.011837 | 0.011837 | 0.011837 | 0.0 | 1.45 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.07 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.13 Other | | 0.08004 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1196738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196738 -389.45761 -389.45761 105.19466 10.862371 72.371368 232.35024 -389.45761 0 1196800 -389.45888 -389.45888 1.0042663 -3.1440299 5.4712599 0.68556887 -389.45888 0 1196900 -389.45889 -389.45889 -0.34305943 -0.087552339 -0.3692069 -0.57241905 -389.45889 0 1197000 -389.45889 -389.45889 0.13613107 0.12566675 0.1587739 0.12395255 -389.45889 0 1197100 -389.45889 -389.45889 -0.00058233008 -0.00073869445 -0.00052201043 -0.00048628537 -389.45889 0 1197149 -389.45889 -389.45889 0.00042945219 -7.0754464e-05 0.00088976551 0.00046934552 -389.45889 0 Loop time of 0.28248 on 1 procs for 411 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 = -389.45760692 -389.458893218 -389.458893218 Force two-norm initial, final = 0.320477 1.2135e-06 Force max component initial, final = 0.275848 1.05647e-06 Final line search alpha, max atom move = 1 1.05647e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23132 | 0.23132 | 0.23132 | 0.0 | 81.89 Neigh | 0.014677 | 0.014677 | 0.014677 | 0.0 | 5.20 Comm | 0.0092676 | 0.0092676 | 0.0092676 | 0.0 | 3.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.11 Other | | 0.02682 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197149 -389.39545 -389.39545 134.56095 -22.451748 91.19037 334.94423 -389.39545 0 1197200 -389.39728 -389.39728 -3.8447057 -8.4549951 -3.6719151 0.59279319 -389.39728 0 1197300 -389.39734 -389.39734 1.3213659 3.9516944 -2.3880509 2.400454 -389.39734 0 1197400 -389.39734 -389.39734 0.018017857 -0.052426398 0.040300522 0.066179448 -389.39734 0 1197500 -389.39734 -389.39734 -0.00013181137 4.9071223e-05 -0.00032989259 -0.00011461276 -389.39734 0 1197600 -389.39734 -389.39734 1.3036019e-06 -2.4380824e-05 -2.7078293e-05 5.5369922e-05 -389.39734 0 1197700 -389.39734 -389.39734 1.4317142e-08 8.356797e-09 1.0762001e-08 2.3832629e-08 -389.39734 0 1197800 -389.39734 -389.39734 -8.1796434e-09 7.1856186e-09 1.9816344e-09 -3.3706183e-08 -389.39734 0 1197826 -389.39734 -389.39734 -9.8002766e-10 -1.9629903e-09 -2.5861438e-09 1.6090511e-09 -389.39734 0 Loop time of 0.432576 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395446973 -389.397342319 -389.397342319 Force two-norm initial, final = 0.443411 7.19873e-12 Force max component initial, final = 0.397708 3.0713e-12 Final line search alpha, max atom move = 1 3.0713e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36142 | 0.36142 | 0.36142 | 0.0 | 83.55 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.86 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 3.18 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.13 Other | | 0.04004 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1197826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197826 -389.32913 -389.32913 128.57545 -52.840518 77.242819 361.32405 -389.32913 0 1197900 -389.33102 -389.33102 36.246276 17.368477 40.83255 50.5378 -389.33102 0 1198000 -389.33105 -389.33105 -0.093345065 -0.26952434 0.58667744 -0.5971883 -389.33105 0 1198100 -389.33105 -389.33105 -0.12501328 -0.16148187 -0.06805349 -0.14550449 -389.33105 0 1198200 -389.33105 -389.33105 -0.0048000096 -0.019099142 0.029790214 -0.025091102 -389.33105 0 1198300 -389.33105 -389.33105 -0.064200614 0.081522216 -0.15732231 -0.11680175 -389.33105 0 1198400 -389.33105 -389.33105 -0.069645372 -0.12841826 -0.054989154 -0.025528702 -389.33105 0 1198500 -389.33105 -389.33105 -0.0056525642 -0.023423252 -0.00099403185 0.0074595914 -389.33105 0 1198570 -389.33105 -389.33105 0.076975784 0.086145656 0.077816732 0.066964965 -389.33105 0 Loop time of 0.50553 on 1 procs for 744 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 = -389.329125343 -389.331054814 -389.331054814 Force two-norm initial, final = 0.471041 0.00015982 Force max component initial, final = 0.429115 0.000102341 Final line search alpha, max atom move = 1 0.000102341 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4145 | 0.4145 | 0.4145 | 0.0 | 81.99 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 5.28 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 3.21 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04738 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 81 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198570 -389.26565 -389.26565 105.30674 -72.020071 58.607389 329.33291 -389.26565 0 1198600 -389.26702 -389.26702 -5.3164267 -0.71316191 -10.519594 -4.716524 -389.26702 0 1198700 -389.26715 -389.26715 -4.2843018 -6.9332802 -7.067996 1.1483707 -389.26715 0 1198800 -389.26716 -389.26716 1.4047488 2.4829424 0.89795504 0.83334904 -389.26716 0 1198900 -389.26716 -389.26716 -0.33066252 -0.011744935 0.30001198 -1.2802546 -389.26716 0 1199000 -389.26716 -389.26716 -0.19676725 -0.097541617 -0.506385 0.01362487 -389.26716 0 1199100 -389.26716 -389.26716 -0.18697593 -0.20077716 -0.35219338 -0.0079572368 -389.26716 0 1199200 -389.26716 -389.26716 -0.041348124 -0.067474344 0.017996737 -0.074566767 -389.26716 0 1199300 -389.26716 -389.26716 -0.0010234576 -0.0042677126 -0.00079695748 0.0019942972 -389.26716 0 1199400 -389.26716 -389.26716 6.7974577e-05 0.00070307418 2.7250831e-05 -0.00052640127 -389.26716 0 1199415 -389.26716 -389.26716 0.0011402278 0.0020963579 0.0025240006 -0.0011996751 -389.26716 0 Loop time of 0.554636 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 = -389.265646229 -389.267156733 -389.267156733 Force two-norm initial, final = 0.429528 4.17674e-06 Force max component initial, final = 0.391198 2.99873e-06 Final line search alpha, max atom move = 1 2.99873e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46699 | 0.46699 | 0.46699 | 0.0 | 84.20 Neigh | 0.016822 | 0.016822 | 0.016822 | 0.0 | 3.03 Comm | 0.017202 | 0.017202 | 0.017202 | 0.0 | 3.10 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.13 Other | | 0.05275 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199415 -389.21035 -389.21035 104.83793 -33.742394 53.729924 294.52627 -389.21035 0 1199500 -389.21147 -389.21147 1.0274337 1.377139 1.1531125 0.55204975 -389.21147 0 1199600 -389.21149 -389.21149 -0.036512601 0.423396 -0.48253208 -0.050401727 -389.21149 0 1199700 -389.21149 -389.21149 -0.018077089 -0.010353361 -0.018356646 -0.025521258 -389.21149 0 1199800 -389.21149 -389.21149 -0.0085770647 -0.0095165319 -0.0084969013 -0.007717761 -389.21149 0 1199900 -389.21149 -389.21149 1.6242445e-06 -3.3727654e-06 1.6628829e-06 6.582616e-06 -389.21149 0 1200000 -389.21149 -389.21149 1.9811151e-05 2.0077032e-05 1.881833e-05 2.0538091e-05 -389.21149 0 1200100 -389.21149 -389.21149 5.063001e-08 4.2869619e-07 9.2746475e-08 -3.6955264e-07 -389.21149 0 1200185 -389.21149 -389.21149 2.3864756e-09 7.6299134e-10 2.0427801e-09 4.3536554e-09 -389.21149 0 Loop time of 0.521031 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210349117 -389.211489222 -389.211489222 Force two-norm initial, final = 0.377085 8.58983e-12 Force max component initial, final = 0.349912 5.17183e-12 Final line search alpha, max atom move = 1 5.17183e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4377 | 0.4377 | 0.4377 | 0.0 | 84.01 Neigh | 0.016068 | 0.016068 | 0.016068 | 0.0 | 3.08 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 3.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.12 Other | | 0.05036 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 48 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 : 1200185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200185 -389.16747 -389.16747 117.00558 38.402634 40.718787 271.89531 -389.16747 0 1200200 -389.16819 -389.16819 62.571943 46.166974 151.8644 -10.315547 -389.16819 0 1200300 -389.16834 -389.16834 -0.6887785 -0.62461766 -0.63688723 -0.8048306 -389.16834 0 1200400 -389.16834 -389.16834 0.60970549 0.67246766 0.55982662 0.59682218 -389.16834 0 1200500 -389.16834 -389.16834 -0.046680604 0.13021984 -0.40921487 0.13895321 -389.16834 0 1200600 -389.16834 -389.16834 -0.029812906 -0.029349296 -0.031121022 -0.028968402 -389.16834 0 1200700 -389.16834 -389.16834 -0.0013774343 -0.001325959 -0.0012057202 -0.0016006239 -389.16834 0 1200800 -389.16834 -389.16834 -0.00026701427 -0.00034158454 -0.00015660222 -0.00030285605 -389.16834 0 1200900 -389.16834 -389.16834 8.6959768e-07 9.4157484e-07 8.3902836e-07 8.2818985e-07 -389.16834 0 1201000 -389.16834 -389.16834 1.4401586e-08 1.4399025e-08 1.4548343e-08 1.4257389e-08 -389.16834 0 1201031 -389.16834 -389.16834 -4.8064369e-10 7.4121374e-10 -1.9303985e-09 -2.5274635e-10 -389.16834 0 Loop time of 0.552391 on 1 procs for 846 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 = -389.167465487 -389.168341593 -389.168341593 Force two-norm initial, final = 0.345304 5.74395e-12 Force max component initial, final = 0.32308 2.29439e-12 Final line search alpha, max atom move = 1 2.29439e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46366 | 0.46366 | 0.46366 | 0.0 | 83.94 Neigh | 0.017509 | 0.017509 | 0.017509 | 0.0 | 3.17 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 3.12 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.13 Other | | 0.05311 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1201031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201031 -389.13528 -389.13528 65.947484 -19.067431 6.7849426 210.12494 -389.13528 0 1201100 -389.13575 -389.13575 0.30725336 -0.67343754 1.4802954 0.1149022 -389.13575 0 1201200 -389.13576 -389.13576 -0.015689947 -0.0041876081 -0.10359751 0.060715275 -389.13576 0 1201300 -389.13577 -389.13577 0.18034036 0.058745023 -0.0088571664 0.49113322 -389.13577 0 1201400 -389.13577 -389.13577 0.022310349 -0.00084559755 0.042818273 0.024958371 -389.13577 0 1201500 -389.13577 -389.13577 0.024682075 -0.0013107926 0.0060316429 0.069325373 -389.13577 0 1201600 -389.13577 -389.13577 0.02826182 0.037779396 0.015864537 0.031141526 -389.13577 0 1201670 -389.13577 -389.13577 0.0012897757 0.00065527938 0.0010794989 0.0021345488 -389.13577 0 Loop time of 0.409954 on 1 procs for 639 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 = -389.135282527 -389.135765044 -389.135765044 Force two-norm initial, final = 0.261177 4.37951e-06 Force max component initial, final = 0.249724 2.53656e-06 Final line search alpha, max atom move = 1 2.53656e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34078 | 0.34078 | 0.34078 | 0.0 | 83.13 Neigh | 0.01797 | 0.01797 | 0.01797 | 0.0 | 4.38 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 3.12 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.11 Other | | 0.03786 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1201670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201670 -389.11394 -389.11394 128.10426 148.8461 16.970929 218.49576 -389.11394 0 1201700 -389.11434 -389.11434 -26.419952 -31.384781 -51.167742 3.292666 -389.11434 0 1201800 -389.1144 -389.1144 -0.044434515 0.47238922 -0.91981605 0.31412329 -389.1144 0 1201900 -389.1144 -389.1144 -0.19301473 -0.20821267 -0.1783864 -0.19244512 -389.1144 0 1202000 -389.1144 -389.1144 -0.023592158 -0.054176153 -0.025655557 0.009055237 -389.1144 0 1202100 -389.1144 -389.1144 0.0055657112 0.004896742 0.0055527494 0.0062476421 -389.1144 0 1202172 -389.1144 -389.1144 -0.0011573956 -0.0011270755 -0.0012967849 -0.0010483265 -389.1144 0 Loop time of 0.332772 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113944064 -389.114397633 -389.114397633 Force two-norm initial, final = 0.321103 2.39712e-06 Force max component initial, final = 0.2597 1.54184e-06 Final line search alpha, max atom move = 1 1.54184e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27301 | 0.27301 | 0.27301 | 0.0 | 82.04 Neigh | 0.017231 | 0.017231 | 0.017231 | 0.0 | 5.18 Comm | 0.010652 | 0.010652 | 0.010652 | 0.0 | 3.20 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.12 Other | | 0.03141 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 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 : 1202172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202172 -389.10475 -389.10475 74.335458 61.175241 6.8262162 155.00492 -389.10475 0 1202200 -389.10487 -389.10487 2.8854437 8.0737162 -3.4526183 4.0352333 -389.10487 0 1202300 -389.10491 -389.10491 1.1731274 1.3029162 1.0470181 1.1694478 -389.10491 0 1202400 -389.10491 -389.10491 -0.011089208 -0.0046037527 -0.013233798 -0.015430072 -389.10491 0 1202464 -389.10491 -389.10491 -0.0018735783 -0.019734731 -0.02513576 0.039249756 -389.10491 0 Loop time of 0.196385 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104751374 -389.104907961 -389.104907961 Force two-norm initial, final = 0.200145 6.38393e-05 Force max component initial, final = 0.184271 4.66586e-05 Final line search alpha, max atom move = 1 4.66586e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15996 | 0.15996 | 0.15996 | 0.0 | 81.45 Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 5.72 Comm | 0.006355 | 0.006355 | 0.006355 | 0.0 | 3.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.12 Other | | 0.01857 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202464 -389.10433 -389.10433 -23.652612 -122.73244 -17.23203 69.006637 -389.10433 0 1202500 -389.1044 -389.1044 -0.44613371 -1.8026107 -0.24518333 0.70939292 -389.1044 0 1202600 -389.1044 -389.1044 0.20407813 0.048733141 0.2699234 0.29357783 -389.1044 0 1202700 -389.1044 -389.1044 -0.0060654301 -0.0083860798 0.012105228 -0.021915438 -389.1044 0 1202800 -389.1044 -389.1044 0.0017030509 0.010692028 -0.03140965 0.025826774 -389.1044 0 1202890 -389.1044 -389.1044 0.00013032363 0.00076094541 -0.0002704341 -9.9540406e-05 -389.1044 0 Loop time of 0.259412 on 1 procs for 426 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104334747 -389.104398992 -389.104398992 Force two-norm initial, final = 0.1704 4.38396e-06 Force max component initial, final = 0.145922 1.17737e-06 Final line search alpha, max atom move = 1 1.17737e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22172 | 0.22172 | 0.22172 | 0.0 | 85.47 Neigh | 0.0047801 | 0.0047801 | 0.0047801 | 0.0 | 1.84 Comm | 0.0079033 | 0.0079033 | 0.0079033 | 0.0 | 3.05 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.12 Other | | 0.02463 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1202890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202890 -389.11625 -389.11625 -10.060115 -78.182366 -6.2698197 54.27184 -389.11625 0 1202900 -389.11636 -389.11636 -28.940835 -29.960348 -34.470091 -22.392066 -389.11636 0 1203000 -389.11637 -389.11637 -0.57173468 -1.202822 -0.6677688 0.15538679 -389.11637 0 1203100 -389.11637 -389.11637 -0.99221857 -1.6556869 -0.53682733 -0.78414147 -389.11637 0 1203200 -389.11637 -389.11637 -0.46918109 -0.75736285 -0.049236322 -0.60094411 -389.11637 0 1203300 -389.11637 -389.11637 -0.0069732744 -0.0080313199 -0.0076979851 -0.0051905183 -389.11637 0 1203400 -389.11637 -389.11637 -0.0028641626 -0.0037387135 -0.0024557914 -0.0023979829 -389.11637 0 1203413 -389.11637 -389.11637 -0.00012335641 -9.9721073e-05 -9.646442e-05 -0.00017388374 -389.11637 0 Loop time of 0.349073 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116247362 -389.116369995 -389.116369995 Force two-norm initial, final = 0.121696 4.06524e-07 Force max component initial, final = 0.0929525 2.0671e-07 Final line search alpha, max atom move = 1 2.0671e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29276 | 0.29276 | 0.29276 | 0.0 | 83.87 Neigh | 0.010799 | 0.010799 | 0.010799 | 0.0 | 3.09 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.03388 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1203413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203413 -389.13887 -389.13887 51.204073 73.605669 5.691825 74.314724 -389.13887 0 1203500 -389.13903 -389.13903 -0.19035067 -0.45795252 -0.21482705 0.10172757 -389.13903 0 1203600 -389.13903 -389.13903 -0.00086669292 0.029601216 -0.0088291307 -0.023372164 -389.13903 0 1203700 -389.13903 -389.13903 0.0010541104 0.0010744637 0.0011318627 0.00095600486 -389.13903 0 1203800 -389.13903 -389.13903 -3.6905392e-06 -2.3913244e-06 5.6279544e-07 -9.2430886e-06 -389.13903 0 1203900 -389.13903 -389.13903 -3.7946241e-08 -4.4640558e-08 -5.8219075e-08 -1.097909e-08 -389.13903 0 1203922 -389.13903 -389.13903 -2.0218692e-09 -2.5749478e-08 9.1237099e-08 -7.1553229e-08 -389.13903 0 Loop time of 0.328339 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 = -389.138870061 -389.139026096 -389.139026096 Force two-norm initial, final = 0.134241 1.42878e-10 Force max component initial, final = 0.0883535 1.08484e-10 Final line search alpha, max atom move = 1 1.08484e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28103 | 0.28103 | 0.28103 | 0.0 | 85.59 Neigh | 0.004647 | 0.004647 | 0.004647 | 0.0 | 1.42 Comm | 0.0099204 | 0.0099204 | 0.0099204 | 0.0 | 3.02 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.13 Other | | 0.03222 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1203922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203922 -389.17348 -389.17348 -23.568756 -35.289534 -28.945992 -6.4707399 -389.17348 0 1204000 -389.17382 -389.17382 0.015492123 -0.21092737 0.18584717 0.07155657 -389.17382 0 1204100 -389.17382 -389.17382 0.00047272293 -0.0012429556 0.00017114191 0.0024899825 -389.17382 0 1204200 -389.17382 -389.17382 0.00031970697 0.00026310366 0.00034996212 0.00034605512 -389.17382 0 1204247 -389.17382 -389.17382 -1.0638764e-05 -2.1733295e-05 -2.2453555e-05 1.2270558e-05 -389.17382 0 Loop time of 0.213826 on 1 procs for 325 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 = -389.173476774 -389.173816737 -389.173816737 Force two-norm initial, final = 0.0935652 1.21157e-07 Force max component initial, final = 0.0419588 2.69851e-08 Final line search alpha, max atom move = 1 2.69851e-08 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1814 | 0.1814 | 0.1814 | 0.0 | 84.83 Neigh | 0.0044208 | 0.0044208 | 0.0044208 | 0.0 | 2.07 Comm | 0.0066352 | 0.0066352 | 0.0066352 | 0.0 | 3.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.13 Other | | 0.02104 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1204247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204247 -389.21848 -389.21848 -90.440883 -6.0272813 -55.215877 -210.07949 -389.21848 0 1204300 -389.21928 -389.21928 6.6286252 5.1885321 5.2331538 9.4641896 -389.21928 0 1204400 -389.21929 -389.21929 4.6477924 6.0495431 2.7339164 5.1599178 -389.21929 0 1204500 -389.2193 -389.2193 -2.5582063 -4.6980705 -1.1703436 -1.8062047 -389.2193 0 1204600 -389.2193 -389.2193 3.112232 2.4543871 2.1921024 4.6902064 -389.2193 0 1204700 -389.2193 -389.2193 -0.012377499 -0.16401164 -0.22972646 0.3566056 -389.2193 0 1204800 -389.2193 -389.2193 -0.013190037 0.026143635 -0.050571698 -0.015142049 -389.2193 0 1204900 -389.2193 -389.2193 -0.0016492288 0.0045474243 -0.0060452222 -0.0034498884 -389.2193 0 1205000 -389.2193 -389.2193 6.1829418e-06 -5.2801523e-05 -2.8540085e-05 9.9890433e-05 -389.2193 0 1205082 -389.2193 -389.2193 1.9269284e-08 9.6982211e-08 7.5969603e-08 -1.1514396e-07 -389.2193 0 Loop time of 0.533435 on 1 procs for 835 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 = -389.218475518 -389.219299214 -389.219299214 Force two-norm initial, final = 0.277 6.86276e-10 Force max component initial, final = 0.249773 1.73537e-10 Final line search alpha, max atom move = 1 1.73537e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45018 | 0.45018 | 0.45018 | 0.0 | 84.39 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 2.78 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.13 Other | | 0.05117 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1205082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205082 -389.26872 -389.26872 -91.994664 9.5507683 -62.688735 -222.84603 -389.26872 0 1205100 -389.26968 -389.26968 3.582461 10.76996 0.16711275 -0.18968952 -389.26968 0 1205200 -389.26976 -389.26976 0.94764759 0.97909397 0.92711148 0.93673733 -389.26976 0 1205300 -389.26976 -389.26976 -0.14326409 -0.034506368 -0.10428211 -0.2910038 -389.26976 0 1205400 -389.26976 -389.26976 -0.47264033 -0.36716074 -0.56551834 -0.48524192 -389.26976 0 1205500 -389.26976 -389.26976 -0.010541626 -0.058671245 -0.0033786173 0.030424983 -389.26976 0 1205600 -389.26976 -389.26976 -0.0057086271 -0.0062092105 -0.0055528983 -0.0053637727 -389.26976 0 1205700 -389.26976 -389.26976 -0.0011815454 -0.0013209105 -0.0011466133 -0.0010771124 -389.26976 0 1205800 -389.26976 -389.26976 -5.2051089e-06 0.00014471435 0.00014290418 -0.00030323386 -389.26976 0 1205900 -389.26976 -389.26976 5.4067601e-06 7.3353995e-06 8.3522138e-06 5.3266692e-07 -389.26976 0 1206000 -389.26976 -389.26976 -1.1502578e-08 -1.8517574e-08 -5.5798147e-09 -1.0410346e-08 -389.26976 0 1206005 -389.26976 -389.26976 6.1007995e-09 1.9861305e-08 2.7524875e-09 -4.3113937e-09 -389.26976 0 Loop time of 0.604354 on 1 procs for 923 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 = -389.268724556 -389.269764917 -389.269764917 Force two-norm initial, final = 0.297555 2.64784e-11 Force max component initial, final = 0.264917 2.36064e-11 Final line search alpha, max atom move = 1 2.36064e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51257 | 0.51257 | 0.51257 | 0.0 | 84.81 Neigh | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.05 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 3.19 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.13 Other | | 0.05916 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 35 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 : 1206005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206005 -389.31931 -389.31931 -195.65095 -74.687989 -78.151488 -434.11337 -389.31931 0 1206100 -389.32178 -389.32178 9.8072652 3.3648075 19.399879 6.6571089 -389.32178 0 1206200 -389.32181 -389.32181 -0.3066663 0.16150124 -1.6595782 0.57807812 -389.32181 0 1206300 -389.32181 -389.32181 -2.1857287 -2.4859231 -2.5434432 -1.5278197 -389.32181 0 1206400 -389.32181 -389.32181 0.0017032303 0.0016176236 0.001894285 0.0015977823 -389.32181 0 1206462 -389.32181 -389.32181 0.00030799955 0.00034970356 0.00029019409 0.000284101 -389.32181 0 Loop time of 0.322013 on 1 procs for 457 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 = -389.319306189 -389.321813531 -389.321813531 Force two-norm initial, final = 0.549607 6.4824e-07 Force max component initial, final = 0.516 4.15505e-07 Final line search alpha, max atom move = 1 4.15505e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24534 | 0.24534 | 0.24534 | 0.0 | 76.19 Neigh | 0.0366 | 0.0366 | 0.0366 | 0.0 | 11.37 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 3.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.12 Other | | 0.02836 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206462 -389.37059 -389.37059 -192.88844 -75.013099 -81.481719 -422.17051 -389.37059 0 1206500 -389.37268 -389.37268 59.828478 73.20171 65.822098 40.461628 -389.37268 0 1206600 -389.37288 -389.37288 1.9596429 1.8870513 1.7099917 2.2818857 -389.37288 0 1206700 -389.37289 -389.37289 1.7431437 1.2447869 2.6748734 1.3097708 -389.37289 0 1206800 -389.37289 -389.37289 -0.28623797 -1.3511122 0.59417936 -0.10178101 -389.37289 0 1206900 -389.37289 -389.37289 0.00048051546 0.00044753026 0.002565896 -0.0015718799 -389.37289 0 1207000 -389.37289 -389.37289 0.00026300193 0.00026409254 0.00030808662 0.00021682662 -389.37289 0 1207001 -389.37289 -389.37289 -8.020552e-05 0.00014176263 -0.00098057697 0.00059819778 -389.37289 0 Loop time of 0.374301 on 1 procs for 539 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 = -389.370588051 -389.372888178 -389.372888178 Force two-norm initial, final = 0.536597 1.43976e-06 Force max component initial, final = 0.501629 1.16469e-06 Final line search alpha, max atom move = 1 1.16469e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29804 | 0.29804 | 0.29804 | 0.0 | 79.62 Neigh | 0.02757 | 0.02757 | 0.02757 | 0.0 | 7.37 Comm | 0.012689 | 0.012689 | 0.012689 | 0.0 | 3.39 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.11 Other | | 0.03548 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1207001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207001 -389.412 -389.412 -128.69821 -57.561273 -64.199974 -264.3334 -389.412 0 1207100 -389.41314 -389.41314 -4.5752091 8.3277057 -18.061053 -3.9922804 -389.41314 0 1207200 -389.41316 -389.41316 0.2037189 0.54634961 -0.54024058 0.60504767 -389.41316 0 1207300 -389.41316 -389.41316 0.31829677 0.75267749 -0.35853879 0.5607516 -389.41316 0 1207400 -389.41316 -389.41316 0.061316252 0.060272563 0.072349698 0.051326496 -389.41316 0 1207500 -389.41316 -389.41316 0.034858404 0.028132496 0.043107537 0.033335179 -389.41316 0 1207600 -389.41316 -389.41316 0.026215135 -0.0054128602 0.066399093 0.017659174 -389.41316 0 1207700 -389.41316 -389.41316 0.0023537761 0.0082276924 0.0044858263 -0.0056521904 -389.41316 0 1207800 -389.41316 -389.41316 4.745416e-05 -9.9884803e-05 0.00026370329 -2.1456008e-05 -389.41316 0 1207900 -389.41316 -389.41316 4.5501958e-07 4.02597e-06 -8.0540761e-07 -1.8555037e-06 -389.41316 0 1208000 -389.41316 -389.41316 -1.7008021e-08 -3.5734282e-08 1.8723412e-08 -3.4013192e-08 -389.41316 0 1208056 -389.41316 -389.41316 8.7268688e-09 6.2949094e-09 1.1028111e-08 8.8575861e-09 -389.41316 0 Loop time of 0.670953 on 1 procs for 1055 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 = -389.412002696 -389.41315828 -389.41315828 Force two-norm initial, final = 0.346945 1.85003e-11 Force max component initial, final = 0.313986 1.30968e-11 Final line search alpha, max atom move = 1 1.30968e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56622 | 0.56622 | 0.56622 | 0.0 | 84.39 Neigh | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.37 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 3.19 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.14 Other | | 0.06633 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1208056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208056 -389.43348 -389.43348 -38.884662 -40.649558 -19.744461 -56.259967 -389.43348 0 1208100 -389.43372 -389.43372 0.10502014 -3.3288732 3.3163422 0.32759138 -389.43372 0 1208200 -389.43372 -389.43372 -0.031185943 0.062177861 -0.014760658 -0.14097503 -389.43372 0 1208300 -389.43372 -389.43372 -0.00037775426 0.00081426174 0.00050290941 -0.0024504339 -389.43372 0 1208400 -389.43372 -389.43372 -0.00017312471 -0.00082364769 -0.00018531117 0.00048958474 -389.43372 0 1208500 -389.43372 -389.43372 1.1929669e-07 -6.1881368e-07 2.2840717e-06 -1.307368e-06 -389.43372 0 1208514 -389.43372 -389.43372 -4.0829392e-08 8.865889e-08 1.8824271e-07 -3.9938978e-07 -389.43372 0 Loop time of 0.298738 on 1 procs for 458 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 = -389.433484429 -389.43372388 -389.43372388 Force two-norm initial, final = 0.101605 1.54499e-09 Force max component initial, final = 0.0668145 4.74317e-10 Final line search alpha, max atom move = 1 4.74317e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25586 | 0.25586 | 0.25586 | 0.0 | 85.65 Neigh | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 1.15 Comm | 0.0092199 | 0.0092199 | 0.0092199 | 0.0 | 3.09 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.06 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.13 Other | | 0.02964 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208514 -389.43105 -389.43105 -43.131138 -67.012585 3.9630882 -66.343919 -389.43105 0 1208600 -389.43107 -389.43107 0.069157544 -0.22415571 -0.12571293 0.55734127 -389.43107 0 1208700 -389.43107 -389.43107 -0.0039891456 0.016542196 -0.019026367 -0.0094832659 -389.43107 0 1208800 -389.43107 -389.43107 0.013922963 0.019615645 -0.052266837 0.074420081 -389.43107 0 1208848 -389.43107 -389.43107 0.0022152662 0.022268965 -0.00016898916 -0.015454177 -389.43107 0 Loop time of 0.208033 on 1 procs for 334 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431046873 -389.431074364 -389.431074364 Force two-norm initial, final = 0.112417 4.51431e-05 Force max component initial, final = 0.0795778 2.64442e-05 Final line search alpha, max atom move = 1 2.64442e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17675 | 0.17675 | 0.17675 | 0.0 | 84.96 Neigh | 0.0044789 | 0.0044789 | 0.0044789 | 0.0 | 2.15 Comm | 0.0065281 | 0.0065281 | 0.0065281 | 0.0 | 3.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.13 Other | | 0.01996 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1208848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208848 -389.40045 -389.40045 10.963525 -18.45896 48.146814 3.2027218 -389.40045 0 1208900 -389.4009 -389.4009 1.0897325 1.8323095 0.14231284 1.2945751 -389.4009 0 1209000 -389.4009 -389.4009 0.05141816 0.011564552 0.040753328 0.1019366 -389.4009 0 1209100 -389.4009 -389.4009 0.034406327 -0.01545207 0.057163049 0.061508002 -389.4009 0 1209200 -389.4009 -389.4009 0.00036339986 0.0013745769 0.0024141759 -0.0026985532 -389.4009 0 1209300 -389.4009 -389.4009 4.9169741e-05 5.250335e-05 3.678594e-05 5.8219931e-05 -389.4009 0 1209400 -389.4009 -389.4009 2.6945676e-07 3.2964781e-07 4.118216e-07 6.690087e-08 -389.4009 0 1209500 -389.4009 -389.4009 -1.0131142e-09 -2.0968735e-08 -4.5700679e-08 6.3630071e-08 -389.4009 0 1209570 -389.4009 -389.4009 1.228643e-09 8.6923379e-09 3.1878791e-09 -8.194288e-09 -389.4009 0 Loop time of 0.447976 on 1 procs for 722 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 = -389.400449215 -389.400903463 -389.400903463 Force two-norm initial, final = 0.108837 1.5198e-11 Force max component initial, final = 0.0571711 1.03223e-11 Final line search alpha, max atom move = 1 1.03223e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38548 | 0.38548 | 0.38548 | 0.0 | 86.05 Neigh | 0.0039876 | 0.0039876 | 0.0039876 | 0.0 | 0.89 Comm | 0.0138 | 0.0138 | 0.0138 | 0.0 | 3.08 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.14 Other | | 0.04396 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209570 -389.33961 -389.33961 203.7395 153.70879 114.12078 343.38892 -389.33961 0 1209600 -389.34214 -389.34214 -12.220142 2.1472916 -4.3064728 -34.501245 -389.34214 0 1209700 -389.34223 -389.34223 13.008603 18.233036 1.4525172 19.340255 -389.34223 0 1209800 -389.34223 -389.34223 -0.35511158 -0.53104604 0.095780143 -0.63006884 -389.34223 0 1209900 -389.34223 -389.34223 -0.012681707 -0.0090548414 -0.017031515 -0.011958764 -389.34223 0 1209987 -389.34223 -389.34223 9.1278072e-05 0.0021900698 -9.0277339e-05 -0.0018259583 -389.34223 0 Loop time of 0.282195 on 1 procs for 417 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 = -389.339612624 -389.342228657 -389.342228657 Force two-norm initial, final = 0.508051 8.76219e-06 Force max component initial, final = 0.407757 2.60136e-06 Final line search alpha, max atom move = 1 2.60136e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22247 | 0.22247 | 0.22247 | 0.0 | 78.84 Neigh | 0.024163 | 0.024163 | 0.024163 | 0.0 | 8.56 Comm | 0.0094678 | 0.0094678 | 0.0094678 | 0.0 | 3.36 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.13 Other | | 0.02566 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1209987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209987 -389.25436 -389.25436 236.50605 116.29969 57.306698 535.91177 -389.25436 0 1210000 -389.25832 -389.25832 -1.2824721 7.7984988 15.338854 -26.984769 -389.25832 0 1210100 -389.25887 -389.25887 -1.111868 -0.31697769 -1.158134 -1.8604923 -389.25887 0 1210200 -389.25888 -389.25888 -0.026524443 0.067613706 -0.20111285 0.053925816 -389.25888 0 1210300 -389.25888 -389.25888 0.031050455 -0.019867987 0.025934567 0.087084784 -389.25888 0 1210400 -389.25888 -389.25888 -9.5613958e-05 -0.015665188 0.0012721067 0.01410624 -389.25888 0 1210424 -389.25888 -389.25888 -0.026324677 -0.049454482 0.028736089 -0.05825564 -389.25888 0 Loop time of 0.294636 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 = -389.254357094 -389.258884563 -389.258884563 Force two-norm initial, final = 0.704538 9.81688e-05 Force max component initial, final = 0.636529 6.91872e-05 Final line search alpha, max atom move = 1 6.91872e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23496 | 0.23496 | 0.23496 | 0.0 | 79.75 Neigh | 0.02212 | 0.02212 | 0.02212 | 0.0 | 7.51 Comm | 0.0098829 | 0.0098829 | 0.0098829 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.12 Other | | 0.02722 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1210424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210424 -389.14958 -389.14958 324.6401 153.6596 101.64238 718.61833 -389.14958 0 1210500 -389.15656 -389.15656 -5.2799615 -6.5294747 -6.6937114 -2.6166984 -389.15656 0 1210600 -389.15661 -389.15661 2.0252758 -0.88093606 3.5281268 3.4286367 -389.15661 0 1210700 -389.15661 -389.15661 -0.11880538 0.7880108 -0.89902627 -0.24540068 -389.15661 0 1210800 -389.15661 -389.15661 -0.70101171 -0.36995997 -0.94684367 -0.78623148 -389.15661 0 1210900 -389.15661 -389.15661 -0.3025481 -0.14948775 -0.4530068 -0.30514974 -389.15661 0 1211000 -389.15661 -389.15661 -0.033908838 -0.0087615245 -0.052468068 -0.040496922 -389.15661 0 1211080 -389.15661 -389.15661 -0.036116072 -0.060903666 -0.016550969 -0.030893583 -389.15661 0 Loop time of 0.427548 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149581132 -389.15661416 -389.15661416 Force two-norm initial, final = 0.935333 8.46822e-05 Force max component initial, final = 0.853793 7.2406e-05 Final line search alpha, max atom move = 1 7.2406e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34516 | 0.34516 | 0.34516 | 0.0 | 80.73 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 6.75 Comm | 0.014007 | 0.014007 | 0.014007 | 0.0 | 3.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.12 Other | | 0.03892 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1211080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211080 -389.03613 -389.03613 387.78383 175.22838 157.53244 830.59068 -389.03613 0 1211100 -389.04407 -389.04407 -10.461839 -0.069805819 12.64775 -43.96346 -389.04407 0 1211200 -389.04502 -389.04502 10.378997 10.254351 18.901678 1.9809604 -389.04502 0 1211300 -389.04509 -389.04509 -5.8785055 -4.8200948 -8.4760735 -4.3393481 -389.04509 0 1211400 -389.04509 -389.04509 0.019544434 -0.25255797 0.45689183 -0.14570055 -389.04509 0 1211500 -389.04509 -389.04509 -0.00078023619 0.15338738 -0.12660296 -0.029125135 -389.04509 0 1211590 -389.04509 -389.04509 1.8875044e-05 -1.1480739e-05 0.0013197055 -0.0012515997 -389.04509 0 Loop time of 0.361086 on 1 procs for 510 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 = -389.036134711 -389.045087698 -389.045087698 Force two-norm initial, final = 1.07993 2.72013e-06 Force max component initial, final = 0.987269 1.56945e-06 Final line search alpha, max atom move = 1 1.56945e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26685 | 0.26685 | 0.26685 | 0.0 | 73.90 Neigh | 0.050719 | 0.050719 | 0.050719 | 0.0 | 14.05 Comm | 0.012998 | 0.012998 | 0.012998 | 0.0 | 3.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.11 Other | | 0.03003 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 170 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 : 1211590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211590 -388.92524 -388.92524 417.29995 244.2542 129.36276 878.2829 -388.92524 0 1211600 -388.93233 -388.93233 113.33073 -115.84269 -247.2406 703.0755 -388.93233 0 1211700 -388.93583 -388.93583 -2.5098628 -8.8014136 4.9384138 -3.6665887 -388.93583 0 1211800 -388.93591 -388.93591 4.0178095 4.9728324 3.322689 3.7579071 -388.93591 0 1211900 -388.93592 -388.93592 -0.35377344 -0.59010284 -0.42407098 -0.047146483 -388.93592 0 1212000 -388.93592 -388.93592 -0.052168638 0.084039781 -0.22152172 -0.019023973 -388.93592 0 1212100 -388.93592 -388.93592 -0.011740866 -0.030293932 0.01524687 -0.020175534 -388.93592 0 1212200 -388.93592 -388.93592 -0.047870792 -0.049138322 -0.042620661 -0.051853394 -388.93592 0 1212300 -388.93592 -388.93592 0.00042383528 0.00080928079 0.00022542241 0.00023680264 -388.93592 0 1212400 -388.93592 -388.93592 -7.5080342e-05 -7.1071288e-05 4.0834604e-07 -0.00015457809 -388.93592 0 1212438 -388.93592 -388.93592 -6.2697015e-10 -4.4533842e-08 3.5422239e-08 7.2306927e-09 -388.93592 0 Loop time of 0.551301 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925239457 -388.935917422 -388.935917422 Force two-norm initial, final = 1.14453 1.24533e-10 Force max component initial, final = 1.04458 5.30162e-11 Final line search alpha, max atom move = 1 5.30162e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45134 | 0.45134 | 0.45134 | 0.0 | 81.87 Neigh | 0.030981 | 0.030981 | 0.030981 | 0.0 | 5.62 Comm | 0.017649 | 0.017649 | 0.017649 | 0.0 | 3.20 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.13 Other | | 0.05046 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212438 -388.8312 -388.8312 484.4992 374.39626 174.08225 905.01908 -388.8312 0 1212500 -388.84228 -388.84228 -9.7768124 0.33348588 -33.981911 4.3179881 -388.84228 0 1212600 -388.84254 -388.84254 -13.835242 -18.351076 -14.062262 -9.0923869 -388.84254 0 1212700 -388.84262 -388.84262 0.29082495 0.43358875 1.0053492 -0.56646312 -388.84262 0 1212800 -388.84262 -388.84262 1.8701728 2.3728295 1.0125326 2.2251563 -388.84262 0 1212900 -388.84262 -388.84262 -0.025443533 -0.024182146 -0.023084155 -0.029064299 -388.84262 0 1213000 -388.84262 -388.84262 0.00085436329 0.00061977848 -6.8346414e-05 0.0020116578 -388.84262 0 1213100 -388.84262 -388.84262 -1.3512889e-06 3.5339787e-05 7.9347357e-05 -0.00011874101 -388.84262 0 1213200 -388.84262 -388.84262 -4.612701e-06 -3.8430175e-06 -1.5062314e-05 5.0672285e-06 -388.84262 0 1213300 -388.84262 -388.84262 5.2730512e-09 9.4614921e-10 4.1510789e-09 1.0721926e-08 -388.84262 0 1213375 -388.84262 -388.84262 1.137771e-09 6.764836e-09 -4.9917173e-09 1.6401943e-09 -388.84262 0 Loop time of 0.629282 on 1 procs for 937 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 = -388.831202081 -388.842623072 -388.842623072 Force two-norm initial, final = 1.22579 1.24265e-11 Force max component initial, final = 1.07727 8.05902e-12 Final line search alpha, max atom move = 1 8.05902e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50387 | 0.50387 | 0.50387 | 0.0 | 80.07 Neigh | 0.04625 | 0.04625 | 0.04625 | 0.0 | 7.35 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 3.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.13 Other | | 0.05768 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213375 -388.87569 -388.87569 -153.05546 -40.420612 -183.82638 -234.91939 -388.87569 0 1213400 -388.87693 -388.87693 29.886665 39.427504 22.089807 28.142686 -388.87693 0 1213500 -388.8771 -388.8771 2.6493184 4.9486186 0.50962764 2.4897088 -388.8771 0 1213600 -388.87713 -388.87713 -0.80140126 -0.79347743 -0.11800922 -1.4927171 -388.87713 0 1213700 -388.87713 -388.87713 1.0020479 1.6752738 -0.21740908 1.548279 -388.87713 0 1213800 -388.87713 -388.87713 0.34124729 0.39023558 0.57436563 0.059140656 -388.87713 0 1213900 -388.87713 -388.87713 0.010591814 0.011669463 0.003827533 0.016278445 -388.87713 0 1213944 -388.87713 -388.87713 0.011087457 -0.0023541577 0.021561794 0.014054736 -388.87713 0 Loop time of 0.370381 on 1 procs for 569 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 = -388.875687638 -388.87713097 -388.87713097 Force two-norm initial, final = 0.374389 5.89935e-05 Force max component initial, final = 0.279889 2.56843e-05 Final line search alpha, max atom move = 1 2.56843e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30739 | 0.30739 | 0.30739 | 0.0 | 82.99 Neigh | 0.015986 | 0.015986 | 0.015986 | 0.0 | 4.32 Comm | 0.011598 | 0.011598 | 0.011598 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.13 Other | | 0.03483 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 50 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 : 1213944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213944 -388.79329 -388.79329 281.07107 205.70447 30.195653 607.31309 -388.79329 0 1214000 -388.79922 -388.79922 1.2884779 -18.675443 21.370571 1.1703064 -388.79922 0 1214100 -388.79962 -388.79962 7.8645587 -0.51692156 9.6235197 14.487078 -388.79962 0 1214200 -388.79963 -388.79963 1.2856914 0.18321407 1.8003216 1.8735385 -388.79963 0 1214300 -388.79963 -388.79963 1.0400784 1.2448662 1.2310151 0.64435386 -388.79963 0 1214400 -388.79963 -388.79963 -0.0087747113 -0.020410188 -0.016563252 0.010649306 -388.79963 0 1214500 -388.79963 -388.79963 0.0014022438 0.0055761733 0.0027314858 -0.0041009278 -388.79963 0 1214600 -388.79963 -388.79963 6.0404808e-05 8.5136457e-05 7.0984036e-05 2.5093929e-05 -388.79963 0 1214604 -388.79963 -388.79963 6.8287598e-05 4.4394513e-05 7.9821064e-05 8.0647216e-05 -388.79963 0 Loop time of 0.42978 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793294971 -388.799628355 -388.799628355 Force two-norm initial, final = 0.800944 2.55796e-07 Force max component initial, final = 0.723317 9.60448e-08 Final line search alpha, max atom move = 1 9.60448e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36133 | 0.36133 | 0.36133 | 0.0 | 84.07 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 3.10 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 3.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.13 Other | | 0.04091 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214604 -388.73123 -388.73123 233.03451 166.36334 32.23148 500.5087 -388.73123 0 1214700 -388.73632 -388.73632 -59.772258 -76.749618 -45.330112 -57.237043 -388.73632 0 1214800 -388.73636 -388.73636 0.41428373 2.3111005 -2.6914231 1.6231738 -388.73636 0 1214900 -388.73637 -388.73637 -0.43769205 -0.55428063 -0.3672589 -0.39153661 -388.73637 0 1215000 -388.73637 -388.73637 0.27192217 0.39243269 0.18494762 0.2383862 -388.73637 0 1215100 -388.73637 -388.73637 0.016937697 -0.031553049 0.039974101 0.042392039 -388.73637 0 1215200 -388.73637 -388.73637 0.1239664 0.032699772 0.20713203 0.13206738 -388.73637 0 1215300 -388.73637 -388.73637 0.051683253 0.040954103 0.071782108 0.042313548 -388.73637 0 1215400 -388.73637 -388.73637 0.00011460068 -0.0017707481 -0.00060479304 0.0027193432 -388.73637 0 1215500 -388.73637 -388.73637 -1.1199529e-05 -6.1413959e-05 0.00019171563 -0.00016390026 -388.73637 0 1215600 -388.73637 -388.73637 5.1680601e-07 -4.1297579e-06 -1.8176179e-06 7.4977938e-06 -388.73637 0 1215700 -388.73637 -388.73637 -2.3739655e-07 -2.0451489e-07 -2.6129759e-07 -2.4637718e-07 -388.73637 0 1215800 -388.73637 -388.73637 -8.2908183e-09 -8.9775333e-09 -7.6417033e-09 -8.2532184e-09 -388.73637 0 1215828 -388.73637 -388.73637 4.2356994e-09 4.184928e-09 4.2742275e-09 4.2479427e-09 -388.73637 0 Loop time of 0.753006 on 1 procs for 1224 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 = -388.731227385 -388.736365329 -388.736365329 Force two-norm initial, final = 0.660925 9.60314e-12 Force max component initial, final = 0.596479 5.0975e-12 Final line search alpha, max atom move = 1 5.0975e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6374 | 0.6374 | 0.6374 | 0.0 | 84.65 Neigh | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.74 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 3.07 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.12 Other | | 0.07075 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1215828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215828 -388.684 -388.684 205.31563 182.3988 34.65555 398.89256 -388.684 0 1215900 -388.68809 -388.68809 -10.352931 -6.6186195 -13.887968 -10.552206 -388.68809 0 1216000 -388.68832 -388.68832 0.66727038 -0.44972977 1.564064 0.88747688 -388.68832 0 1216100 -388.68832 -388.68832 -0.39225391 -0.2235683 1.7446615 -2.697855 -388.68832 0 1216200 -388.68832 -388.68832 -0.41891595 -0.48628716 -0.16632427 -0.60413643 -388.68832 0 1216300 -388.68832 -388.68832 -0.055216381 0.10562515 -0.085705892 -0.1855684 -388.68832 0 1216400 -388.68832 -388.68832 -0.0069895942 0.0032852988 -0.019715276 -0.0045388056 -388.68832 0 1216500 -388.68832 -388.68832 -0.006000659 -0.0067809974 -0.0051798331 -0.0060411464 -388.68832 0 1216600 -388.68832 -388.68832 1.4848746e-05 0.00026445529 0.0013805261 -0.0016004351 -388.68832 0 1216700 -388.68832 -388.68832 -1.3619673e-06 5.2048637e-06 -4.2629938e-06 -5.0277719e-06 -388.68832 0 1216800 -388.68832 -388.68832 3.6086944e-07 5.005212e-07 2.0849229e-07 3.7359483e-07 -388.68832 0 1216884 -388.68832 -388.68832 5.1849975e-10 -2.2285471e-10 9.4901528e-10 8.2933868e-10 -388.68832 0 Loop time of 0.667327 on 1 procs for 1056 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684004905 -388.688324362 -388.688324362 Force two-norm initial, final = 0.54991 3.30967e-12 Force max component initial, final = 0.475655 1.13255e-12 Final line search alpha, max atom move = 1 1.13255e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56171 | 0.56171 | 0.56171 | 0.0 | 84.17 Neigh | 0.020622 | 0.020622 | 0.020622 | 0.0 | 3.09 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 3.12 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.14 Other | | 0.06311 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 1216884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216884 -388.65333 -388.65333 201.75431 281.74512 27.264929 296.25289 -388.65333 0 1216900 -388.65569 -388.65569 -53.791673 -47.480569 -46.364398 -67.530053 -388.65569 0 1217000 -388.65686 -388.65686 -6.5267105 2.3228564 -11.969294 -9.9336943 -388.65686 0 1217100 -388.65688 -388.65688 -0.0014221465 0.46611316 -0.0051215726 -0.46525803 -388.65688 0 1217200 -388.65688 -388.65688 -0.28835023 -0.068632627 -0.65073405 -0.145684 -388.65688 0 1217300 -388.65688 -388.65688 -0.042954523 -0.012957599 -0.0057272819 -0.11017869 -388.65688 0 1217400 -388.65688 -388.65688 -0.0018728733 0.0046702441 -0.0045859159 -0.005702948 -388.65688 0 1217500 -388.65688 -388.65688 -0.011626492 -0.028742355 -0.0073543871 0.0012172664 -388.65688 0 1217522 -388.65688 -388.65688 -0.0029380113 -0.0041012714 -0.0056817199 0.00096895731 -388.65688 0 Loop time of 0.422448 on 1 procs for 638 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 = -388.653326773 -388.656878612 -388.656878612 Force two-norm initial, final = 0.505297 1.98323e-05 Force max component initial, final = 0.353482 6.78545e-06 Final line search alpha, max atom move = 1 6.78545e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34742 | 0.34742 | 0.34742 | 0.0 | 82.24 Neigh | 0.021247 | 0.021247 | 0.021247 | 0.0 | 5.03 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 3.21 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.13 Other | | 0.03958 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217522 -388.63999 -388.63999 227.59781 385.07156 26.232569 271.48931 -388.63999 0 1217600 -388.64258 -388.64258 27.915607 49.459043 20.165852 14.121924 -388.64258 0 1217700 -388.64267 -388.64267 2.8606795 0.25194809 5.0459198 3.2841706 -388.64267 0 1217800 -388.64267 -388.64267 0.12335896 -0.082666088 0.033648171 0.4190948 -388.64267 0 1217900 -388.64267 -388.64267 0.00066561738 0.02706826 -0.03902749 0.013956082 -388.64267 0 1218000 -388.64267 -388.64267 -0.00023576547 -0.00035576102 -0.00034574914 -5.786236e-06 -388.64267 0 1218100 -388.64267 -388.64267 0.00049491175 0.00051076977 0.00049705335 0.00047691213 -388.64267 0 1218200 -388.64267 -388.64267 1.872156e-06 1.4220639e-05 1.254647e-05 -2.1150641e-05 -388.64267 0 1218300 -388.64267 -388.64267 3.0344947e-09 1.1158267e-08 7.1388628e-09 -9.193646e-09 -388.64267 0 1218394 -388.64267 -388.64267 9.9406662e-09 1.1679915e-08 1.0659632e-08 7.4824515e-09 -388.64267 0 Loop time of 0.568643 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63998736 -388.642674746 -388.642674746 Force two-norm initial, final = 0.57251 2.4796e-11 Force max component initial, final = 0.459761 1.39491e-11 Final line search alpha, max atom move = 1 1.39491e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4723 | 0.4723 | 0.4723 | 0.0 | 83.06 Neigh | 0.022735 | 0.022735 | 0.022735 | 0.0 | 4.00 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 3.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.05449 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218394 -388.63753 -388.63753 102.83648 69.262879 17.563772 221.6828 -388.63753 0 1218400 -388.63781 -388.63781 -203.23843 -247.22431 -304.75654 -57.73445 -388.63781 0 1218500 -388.63826 -388.63826 -34.825472 -33.59773 -45.609046 -25.269641 -388.63826 0 1218600 -388.63827 -388.63827 0.22669355 0.040204691 0.8073697 -0.16749373 -388.63827 0 1218700 -388.63827 -388.63827 -0.0017560247 0.012813112 -0.0063835318 -0.011697654 -388.63827 0 1218800 -388.63827 -388.63827 0.0075791565 0.027596358 0.00095500325 -0.0058138916 -388.63827 0 1218900 -388.63827 -388.63827 0.00016700197 1.4211519e-05 0.00022844922 0.00025834516 -388.63827 0 1219000 -388.63827 -388.63827 1.4790215e-07 1.2014191e-08 2.593024e-07 1.7238985e-07 -388.63827 0 1219100 -388.63827 -388.63827 7.9352189e-09 1.2030879e-09 1.1303145e-08 1.1299423e-08 -388.63827 0 1219200 -388.63827 -388.63827 -1.0363756e-09 -2.2203636e-09 1.1190079e-09 -2.0077711e-09 -388.63827 0 1219216 -388.63827 -388.63827 -2.3945432e-09 -3.8422258e-09 -1.3500654e-09 -1.9913383e-09 -388.63827 0 Loop time of 0.517156 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 = -388.637528093 -388.638270401 -388.638270401 Force two-norm initial, final = 0.282001 5.97066e-12 Force max component initial, final = 0.264835 4.59141e-12 Final line search alpha, max atom move = 1 4.59141e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42914 | 0.42914 | 0.42914 | 0.0 | 82.98 Neigh | 0.021608 | 0.021608 | 0.021608 | 0.0 | 4.18 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 3.18 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.04917 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 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 : 1219216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219216 -388.63836 -388.63836 33.9092 -2.6799627 -6.3212009 110.72876 -388.63836 0 1219300 -388.63845 -388.63845 -3.9966299 -5.2518346 -3.2645708 -3.4734843 -388.63845 0 1219400 -388.63846 -388.63846 0.81179667 1.3671388 0.47954092 0.5887103 -388.63846 0 1219500 -388.63846 -388.63846 0.35646111 0.50877227 0.297661 0.26295004 -388.63846 0 1219600 -388.63846 -388.63846 -0.079798252 -0.092391926 -0.032049083 -0.11495375 -388.63846 0 1219700 -388.63846 -388.63846 -0.025204421 -0.031588555 -0.038240646 -0.005784062 -388.63846 0 1219800 -388.63846 -388.63846 -0.0066199692 -0.012143618 0.0017848486 -0.0095011382 -388.63846 0 1219872 -388.63846 -388.63846 -0.0056090249 0.0075778872 -0.009882464 -0.014522498 -388.63846 0 Loop time of 0.417759 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63835899 -388.638456582 -388.638456582 Force two-norm initial, final = 0.133119 4.36868e-05 Force max component initial, final = 0.13232 1.73527e-05 Final line search alpha, max atom move = 1 1.73527e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35113 | 0.35113 | 0.35113 | 0.0 | 84.05 Neigh | 0.012657 | 0.012657 | 0.012657 | 0.0 | 3.03 Comm | 0.013296 | 0.013296 | 0.013296 | 0.0 | 3.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.04 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 1219872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219872 -388.64243 -388.64243 -27.887383 -73.126682 -21.407753 10.872287 -388.64243 0 1219900 -388.64263 -388.64263 4.9589983 13.718 5.6609346 -4.5019394 -388.64263 0 1220000 -388.64275 -388.64275 -1.9322581 -11.257631 11.821089 -6.3602323 -388.64275 0 1220100 -388.64277 -388.64277 0.012690031 0.096988464 -0.47283502 0.41391665 -388.64277 0 1220200 -388.64277 -388.64277 -0.63559407 -0.32917759 -1.0939695 -0.4836351 -388.64277 0 1220300 -388.64277 -388.64277 -0.039469942 -0.031803283 -0.045193895 -0.041412648 -388.64277 0 Loop time of 0.297775 on 1 procs for 428 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 = -388.642425906 -388.642772482 -388.642772482 Force two-norm initial, final = 0.100559 8.59862e-05 Force max component initial, final = 0.0873951 5.3987e-05 Final line search alpha, max atom move = 1 5.3987e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2336 | 0.2336 | 0.2336 | 0.0 | 78.45 Neigh | 0.027 | 0.027 | 0.027 | 0.0 | 9.07 Comm | 0.010058 | 0.010058 | 0.010058 | 0.0 | 3.38 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.02668 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220300 -388.65787 -388.65787 -214.97232 -359.28936 -37.735273 -247.89233 -388.65787 0 1220400 -388.66242 -388.66242 11.59602 15.021324 10.633251 9.1334852 -388.66242 0 1220500 -388.66305 -388.66305 -0.12539884 0.036859732 -0.18754984 -0.22550641 -388.66305 0 1220600 -388.66306 -388.66306 -0.54240205 -0.52960501 -0.57501164 -0.5225895 -388.66306 0 1220700 -388.66306 -388.66306 -0.0018102696 -0.0016187401 -0.0030903718 -0.00072169698 -388.66306 0 1220800 -388.66306 -388.66306 -0.0054443735 -0.0055175295 -0.0048590231 -0.0059565679 -388.66306 0 1220900 -388.66306 -388.66306 -4.3411655e-07 1.7096259e-05 5.4509954e-05 -7.2908563e-05 -388.66306 0 1220977 -388.66306 -388.66306 2.0323172e-06 2.1628113e-06 1.8099496e-06 2.1241908e-06 -388.66306 0 Loop time of 0.46 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 = -388.657866992 -388.663059094 -388.663059094 Force two-norm initial, final = 0.533797 4.93963e-09 Force max component initial, final = 0.429232 2.58161e-09 Final line search alpha, max atom move = 1 2.58161e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37897 | 0.37897 | 0.37897 | 0.0 | 82.39 Neigh | 0.022122 | 0.022122 | 0.022122 | 0.0 | 4.81 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.20 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.0435 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 72 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 : 1220977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220977 -388.69853 -388.69853 -186.28181 -222.34331 -40.063606 -296.43852 -388.69853 0 1221000 -388.70155 -388.70155 4.1791556 22.110481 1.7267575 -11.299771 -388.70155 0 1221100 -388.70279 -388.70279 -0.58494682 -0.41581934 -8.4771346 7.1381135 -388.70279 0 1221200 -388.70284 -388.70284 0.16752907 0.34728678 0.12593715 0.029363284 -388.70284 0 1221300 -388.70284 -388.70284 -0.067685131 0.22269223 -0.16654883 -0.25919879 -388.70284 0 1221400 -388.70284 -388.70284 0.10473018 0.10177288 0.1062188 0.10619885 -388.70284 0 1221500 -388.70284 -388.70284 7.4273045e-06 -0.016164618 -0.040708659 0.056895559 -388.70284 0 1221600 -388.70284 -388.70284 -0.0062353516 0.023690085 0.051161748 -0.093557887 -388.70284 0 1221631 -388.70284 -388.70284 0.0043489524 0.013125732 0.011065367 -0.011144241 -388.70284 0 Loop time of 0.446996 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 = -388.698533754 -388.702836606 -388.702836606 Force two-norm initial, final = 0.463255 4.03425e-05 Force max component initial, final = 0.353764 1.56546e-05 Final line search alpha, max atom move = 1 1.56546e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35468 | 0.35468 | 0.35468 | 0.0 | 79.35 Neigh | 0.036744 | 0.036744 | 0.036744 | 0.0 | 8.22 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.04017 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 1221631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221631 -388.7549 -388.7549 -181.0001 -141.16893 -43.065425 -358.76595 -388.7549 0 1221700 -388.75905 -388.75905 23.988827 17.140579 32.250169 22.575734 -388.75905 0 1221800 -388.75922 -388.75922 -1.5562927 -3.7188497 -1.5059395 0.55591106 -388.75922 0 1221900 -388.75922 -388.75922 0.082525203 0.033951915 0.2090905 0.0045331926 -388.75922 0 1222000 -388.75922 -388.75922 -0.076850915 -0.15309328 -0.11143108 0.033971615 -388.75922 0 1222100 -388.75922 -388.75922 -0.033799404 0.087881503 -0.11109245 -0.078187269 -388.75922 0 1222200 -388.75922 -388.75922 -0.0096292337 -0.018661687 0.0031723306 -0.013398345 -388.75922 0 1222300 -388.75922 -388.75922 -2.3370422e-05 -8.3658733e-05 1.1670414e-05 1.8770524e-06 -388.75922 0 1222400 -388.75922 -388.75922 -4.0625506e-08 2.1523187e-06 1.2524451e-06 -3.5266404e-06 -388.75922 0 1222500 -388.75922 -388.75922 1.3299148e-08 8.4478938e-09 3.4900115e-09 2.795954e-08 -388.75922 0 1222505 -388.75922 -388.75922 -5.5719935e-09 1.3866371e-08 2.3158381e-09 -3.289819e-08 -388.75922 0 Loop time of 0.563786 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 = -388.754897867 -388.759220259 -388.759220259 Force two-norm initial, final = 0.488978 4.31772e-11 Force max component initial, final = 0.427848 3.92366e-11 Final line search alpha, max atom move = 1 3.92366e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47112 | 0.47112 | 0.47112 | 0.0 | 83.56 Neigh | 0.022424 | 0.022424 | 0.022424 | 0.0 | 3.98 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 3.11 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.13 Other | | 0.05186 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1222505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222505 -388.82542 -388.82542 -198.4598 -132.1912 -35.887167 -427.30104 -388.82542 0 1222600 -388.83026 -388.83026 -5.9947985 -4.6758671 7.1303753 -20.438904 -388.83026 0 1222700 -388.83034 -388.83034 -4.3453636 -4.6866981 -4.2772851 -4.0721077 -388.83034 0 1222800 -388.83034 -388.83034 1.3414071 2.6340905 2.4056422 -1.0155113 -388.83034 0 1222900 -388.83035 -388.83035 -0.010560647 -0.011445328 -0.14522638 0.12498977 -388.83035 0 1223000 -388.83035 -388.83035 -0.00039524319 -0.0048302235 0.0084064847 -0.0047619907 -388.83035 0 1223038 -388.83035 -388.83035 -0.0020561352 -0.0083653511 0.0012413262 0.00095561915 -388.83035 0 Loop time of 0.355564 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825420523 -388.830345165 -388.830345165 Force two-norm initial, final = 0.566948 2.4991e-05 Force max component initial, final = 0.509298 9.96559e-06 Final line search alpha, max atom move = 1 9.96559e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28521 | 0.28521 | 0.28521 | 0.0 | 80.21 Neigh | 0.026804 | 0.026804 | 0.026804 | 0.0 | 7.54 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 3.24 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.0315 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1223038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223038 -388.90962 -388.90962 -264.96983 -232.29279 -51.129195 -511.48751 -388.90962 0 1223100 -388.9155 -388.9155 5.0085448 -29.479247 8.47823 36.026651 -388.9155 0 1223200 -388.91568 -388.91568 5.5033335 3.5369285 4.6339542 8.3391179 -388.91568 0 1223300 -388.91568 -388.91568 0.73994377 -0.37559162 0.32530739 2.2701155 -388.91568 0 1223400 -388.91568 -388.91568 0.21255186 0.21191891 0.20063441 0.22510225 -388.91568 0 1223500 -388.91568 -388.91568 0.0056714941 0.0094806661 -0.0059961534 0.01352997 -388.91568 0 1223600 -388.91568 -388.91568 -0.012435412 -0.028239751 -0.011319391 0.0022529068 -388.91568 0 1223700 -388.91568 -388.91568 -0.035361731 -0.033336576 -0.027458243 -0.045290374 -388.91568 0 1223777 -388.91568 -388.91568 -0.059697291 -0.051209209 -0.067429087 -0.060453576 -388.91568 0 Loop time of 0.476637 on 1 procs for 739 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 = -388.909617776 -388.91568415 -388.91568415 Force two-norm initial, final = 0.708221 0.000124039 Force max component initial, final = 0.609317 8.02694e-05 Final line search alpha, max atom move = 1 8.02694e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39222 | 0.39222 | 0.39222 | 0.0 | 82.29 Neigh | 0.024894 | 0.024894 | 0.024894 | 0.0 | 5.22 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 3.17 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.14 Other | | 0.04364 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1223777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223777 -389.00889 -389.00889 -378.58538 -294.93165 -120.48498 -720.33951 -389.00889 0 1223800 -389.01717 -389.01717 -5.9811774 8.6346068 -21.773279 -4.8048604 -389.01717 0 1223900 -389.01867 -389.01867 -17.085748 -41.831701 -29.46528 20.039739 -389.01867 0 1224000 -389.01875 -389.01875 -6.5121108 -8.9376901 -1.8553179 -8.7433244 -389.01875 0 1224100 -389.01875 -389.01875 -1.0690549 -1.5171201 -1.3616452 -0.32839942 -389.01875 0 1224200 -389.01875 -389.01875 -0.32687536 -0.64332224 -0.15666472 -0.18063912 -389.01875 0 1224300 -389.01875 -389.01875 -0.22382106 -0.078416371 -0.12061562 -0.47243118 -389.01875 0 1224400 -389.01875 -389.01875 -0.016978103 -0.033554612 -0.0043412371 -0.013038462 -389.01875 0 1224500 -389.01875 -389.01875 -0.0024024773 0.0034129234 0.0074072892 -0.018027644 -389.01875 0 1224600 -389.01875 -389.01875 -0.00053148034 -0.00055261963 -0.00050508913 -0.00053673226 -389.01875 0 1224700 -389.01875 -389.01875 -8.8716705e-07 -1.408886e-06 3.1571981e-08 -1.2841872e-06 -389.01875 0 1224795 -389.01875 -389.01875 -3.0325742e-08 -3.4286584e-08 -3.5624795e-08 -2.1065848e-08 -389.01875 0 Loop time of 0.679481 on 1 procs for 1018 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 = -389.008893522 -389.018747933 -389.018747933 Force two-norm initial, final = 0.974561 8.40616e-11 Force max component initial, final = 0.857602 4.23689e-11 Final line search alpha, max atom move = 1 4.23689e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56478 | 0.56478 | 0.56478 | 0.0 | 83.12 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 4.13 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 3.21 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.13 Other | | 0.06375 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14387 Ave neighs/atom = 124.026 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 : 1224795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224795 -389.12604 -389.12604 -386.12148 -215.51347 -111.9351 -830.91587 -389.12604 0 1224800 -389.13147 -389.13147 -96.81131 -302.84503 -556.21791 568.62901 -389.13147 0 1224900 -389.13559 -389.13559 6.1591173 5.3187239 11.234705 1.9239234 -389.13559 0 1225000 -389.13571 -389.13571 4.5794699 -2.7782195 5.809308 10.707321 -389.13571 0 1225100 -389.13572 -389.13572 -0.05197454 -0.22617683 0.091975711 -0.021722495 -389.13572 0 1225200 -389.13572 -389.13572 -0.0080364329 -0.015647414 -0.0049668365 -0.0034950484 -389.13572 0 1225300 -389.13572 -389.13572 -0.0035639108 0.002790605 -0.017484754 0.0040024164 -389.13572 0 1225400 -389.13572 -389.13572 -0.00068935546 0.0014428325 -0.0040425751 0.00053167626 -389.13572 0 1225500 -389.13572 -389.13572 4.5098484e-07 -1.6797682e-05 -9.7895479e-06 2.7940184e-05 -389.13572 0 1225600 -389.13572 -389.13572 6.7545812e-09 -4.727393e-08 7.317422e-08 -5.6365473e-09 -389.13572 0 1225700 -389.13572 -389.13572 -1.5191615e-08 -1.0160769e-08 -1.8330078e-08 -1.7083997e-08 -389.13572 0 1225800 -389.13572 -389.13572 1.1767087e-09 -1.35084e-09 8.3005836e-09 -3.4196176e-09 -389.13572 0 1225853 -389.13572 -389.13572 7.7419276e-09 -4.048358e-09 3.2026457e-09 2.4071495e-08 -389.13572 0 Loop time of 0.731959 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126042578 -389.135716642 -389.135716642 Force two-norm initial, final = 1.07009 3.11315e-11 Force max component initial, final = 0.988412 2.86405e-11 Final line search alpha, max atom move = 1 2.86405e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58533 | 0.58533 | 0.58533 | 0.0 | 79.97 Neigh | 0.055274 | 0.055274 | 0.055274 | 0.0 | 7.55 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 3.29 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.12 Other | | 0.06612 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225853 -389.24365 -389.24365 -315.53651 -146.82195 -74.360541 -725.42705 -389.24365 0 1225900 -389.25085 -389.25085 -1.7899556 14.767535 -8.3484769 -11.788924 -389.25085 0 1226000 -389.25116 -389.25116 -4.5967275 -9.6836359 -10.965625 6.8590783 -389.25116 0 1226100 -389.25119 -389.25119 -0.15435212 -0.12680208 -0.35736957 0.021115307 -389.25119 0 1226200 -389.25119 -389.25119 -0.080337056 -0.20228804 -0.20018969 0.16146656 -389.25119 0 1226300 -389.25119 -389.25119 -0.0037351148 0.051719485 -0.019058007 -0.043866822 -389.25119 0 1226400 -389.25119 -389.25119 0.00051385886 0.00046391229 0.00042303639 0.00065462788 -389.25119 0 1226500 -389.25119 -389.25119 -0.00010633331 -0.00019971347 -0.00010632292 -1.296353e-05 -389.25119 0 1226600 -389.25119 -389.25119 1.0642845e-07 2.0809776e-06 -3.5566128e-07 -1.406031e-06 -389.25119 0 1226642 -389.25119 -389.25119 2.6549075e-07 -1.609759e-07 2.2100279e-07 7.3644537e-07 -389.25119 0 Loop time of 0.539625 on 1 procs for 789 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 = -389.243651411 -389.251190429 -389.251190429 Force two-norm initial, final = 0.928954 9.36467e-10 Force max component initial, final = 0.862352 8.75633e-10 Final line search alpha, max atom move = 1 8.75633e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42924 | 0.42924 | 0.42924 | 0.0 | 79.54 Neigh | 0.044942 | 0.044942 | 0.044942 | 0.0 | 8.33 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.28 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.12 Other | | 0.04696 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226642 -389.34802 -389.34802 -268.85598 -100.2462 -128.90118 -577.42056 -389.34802 0 1226700 -389.35349 -389.35349 2.9358035 19.490753 -9.3933205 -1.2900223 -389.35349 0 1226800 -389.35357 -389.35357 -3.5654765 -4.2568932 -3.2788103 -3.1607261 -389.35357 0 1226900 -389.35357 -389.35357 0.0039533174 -0.058105858 0.058423606 0.011542204 -389.35357 0 1227000 -389.35357 -389.35357 -0.015239897 0.011915281 -0.0024142446 -0.055220727 -389.35357 0 1227100 -389.35357 -389.35357 -2.7348891e-05 -0.00046256556 0.00067211211 -0.00029159322 -389.35357 0 1227200 -389.35357 -389.35357 0.00010363777 0.00024024117 -1.1165113e-05 8.1837261e-05 -389.35357 0 1227300 -389.35357 -389.35357 -4.0987026e-08 3.6065772e-07 -4.4019472e-07 -4.3424077e-08 -389.35357 0 1227359 -389.35357 -389.35357 3.0423868e-08 -1.7940421e-07 1.3886827e-07 1.3180754e-07 -389.35357 0 Loop time of 0.487624 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348022486 -389.353574668 -389.353574668 Force two-norm initial, final = 0.757496 3.12559e-10 Force max component initial, final = 0.686083 2.13041e-10 Final line search alpha, max atom move = 1 2.13041e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39393 | 0.39393 | 0.39393 | 0.0 | 80.79 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 7.03 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.19 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.12 Other | | 0.04316 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1227359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227359 -389.43121 -389.43121 -178.88461 -40.023982 -90.484651 -406.1452 -389.43121 0 1227400 -389.43444 -389.43444 4.5007976 -14.053095 7.2765544 20.278934 -389.43444 0 1227500 -389.43455 -389.43455 -8.9299119 -10.847906 -7.9404323 -8.0013969 -389.43455 0 1227600 -389.43456 -389.43456 -0.04530547 0.083856984 -0.017668613 -0.20210478 -389.43456 0 1227700 -389.43456 -389.43456 -0.035418718 -0.03854118 -0.036180464 -0.031534511 -389.43456 0 1227800 -389.43456 -389.43456 -0.00016217805 -0.00024294659 0.00011172842 -0.00035531596 -389.43456 0 1227900 -389.43456 -389.43456 -4.5444916e-06 4.3090067e-05 1.5365912e-05 -7.2089453e-05 -389.43456 0 1228000 -389.43456 -389.43456 -8.7762207e-09 4.7993805e-09 -9.655939e-08 6.5431348e-08 -389.43456 0 1228100 -389.43456 -389.43456 -5.1531453e-09 -1.6727873e-08 -9.9390809e-10 2.2623453e-09 -389.43456 0 1228200 -389.43456 -389.43456 -7.659461e-10 5.0944627e-09 -1.9761798e-08 1.2369497e-08 -389.43456 0 1228224 -389.43456 -389.43456 1.5634347e-09 -2.6725612e-09 -1.2029095e-10 7.4831562e-09 -389.43456 0 Loop time of 0.5518 on 1 procs for 865 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 = -389.4312128 -389.434560339 -389.434560339 Force two-norm initial, final = 0.535855 1.01642e-11 Force max component initial, final = 0.482382 8.88888e-12 Final line search alpha, max atom move = 1 8.88888e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46811 | 0.46811 | 0.46811 | 0.0 | 84.83 Neigh | 0.015539 | 0.015539 | 0.015539 | 0.0 | 2.82 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.02 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.13 Other | | 0.0506 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 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 : 1228224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228224 -389.48769 -389.48769 -143.62083 -39.982406 -144.40905 -246.47102 -389.48769 0 1228300 -389.48922 -389.48922 -5.8291757 -11.35312 -2.0833908 -4.0510165 -389.48922 0 1228400 -389.48924 -389.48924 -0.68093048 2.1432864 -2.3032421 -1.8828358 -389.48924 0 1228500 -389.48925 -389.48925 0.58809307 0.36135312 0.47949063 0.92343547 -389.48925 0 1228600 -389.48925 -389.48925 -0.6505435 -0.76426919 -0.65227494 -0.53508636 -389.48925 0 1228700 -389.48925 -389.48925 0.049849419 0.032293265 0.042732166 0.074522827 -389.48925 0 1228800 -389.48925 -389.48925 -0.0065729946 -0.0067158322 -0.0097302012 -0.0032729503 -389.48925 0 1228900 -389.48925 -389.48925 -0.0019992863 -0.0027896123 -0.00069227501 -0.0025159715 -389.48925 0 1229000 -389.48925 -389.48925 -1.235045e-07 -1.9627571e-07 2.3893627e-07 -4.1317407e-07 -389.48925 0 1229100 -389.48925 -389.48925 -7.4575977e-08 -3.7127568e-08 -4.5093384e-08 -1.4150698e-07 -389.48925 0 1229160 -389.48925 -389.48925 1.6208142e-08 1.4227712e-08 2.4059078e-08 1.0337637e-08 -389.48925 0 Loop time of 0.603014 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487688028 -389.489245619 -389.489245619 Force two-norm initial, final = 0.370713 3.63098e-11 Force max component initial, final = 0.292653 2.8565e-11 Final line search alpha, max atom move = 1 2.8565e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51777 | 0.51777 | 0.51777 | 0.0 | 85.86 Neigh | 0.0095277 | 0.0095277 | 0.0095277 | 0.0 | 1.58 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 3.00 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.13 Other | | 0.05672 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1229160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229160 -389.5129 -389.5129 -61.105183 46.532064 -69.597331 -160.25028 -389.5129 0 1229200 -389.51315 -389.51315 -1.3266132 -3.3657512 0.40782318 -1.0219115 -389.51315 0 1229300 -389.51317 -389.51317 0.77259651 0.84606394 1.0652249 0.40650067 -389.51317 0 1229400 -389.51317 -389.51317 -0.35246274 -0.58505606 -0.21793102 -0.25440114 -389.51317 0 1229500 -389.51317 -389.51317 -0.069078722 -0.19603611 0.018969825 -0.030169886 -389.51317 0 1229600 -389.51317 -389.51317 -0.00069082225 -0.00069164708 -0.00094364835 -0.00043717132 -389.51317 0 1229700 -389.51317 -389.51317 -0.00043190402 -0.00038115096 -0.00061221349 -0.00030234763 -389.51317 0 1229766 -389.51317 -389.51317 -3.6503237e-05 -4.3321932e-05 -3.2079719e-05 -3.4108059e-05 -389.51317 0 Loop time of 0.383233 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512902294 -389.513168963 -389.513168963 Force two-norm initial, final = 0.219873 7.60149e-08 Force max component initial, final = 0.190236 5.14166e-08 Final line search alpha, max atom move = 1 5.14166e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32622 | 0.32622 | 0.32622 | 0.0 | 85.12 Neigh | 0.0095501 | 0.0095501 | 0.0095501 | 0.0 | 2.49 Comm | 0.011411 | 0.011411 | 0.011411 | 0.0 | 2.98 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.03548 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229766 -389.50249 -389.50249 50.498303 84.526099 -6.0527733 73.021583 -389.50249 0 1229800 -389.50283 -389.50283 1.5058891 1.3257938 1.7756037 1.4162699 -389.50283 0 1229900 -389.50283 -389.50283 -0.34208029 -0.083239812 -0.41535726 -0.5276438 -389.50283 0 1230000 -389.50283 -389.50283 0.018553912 -0.0017858532 0.03294911 0.024498479 -389.50283 0 1230100 -389.50283 -389.50283 0.039331424 0.07443053 0.022080495 0.021483246 -389.50283 0 1230200 -389.50283 -389.50283 -0.0063321217 -0.0094182632 -0.0034856525 -0.0060924495 -389.50283 0 1230300 -389.50283 -389.50283 0.0016362367 0.0017723252 0.0016069043 0.0015294806 -389.50283 0 1230400 -389.50283 -389.50283 -2.9203586e-05 -3.7035498e-05 -2.7733893e-05 -2.2841367e-05 -389.50283 0 1230500 -389.50283 -389.50283 1.189838e-08 3.1714854e-07 -1.1953322e-07 -1.6192017e-07 -389.50283 0 1230600 -389.50283 -389.50283 1.6740417e-09 3.5703404e-09 -2.0119889e-09 3.4637735e-09 -389.50283 0 1230672 -389.50283 -389.50283 8.5726823e-09 2.6142923e-08 1.1316219e-08 -1.1741095e-08 -389.50283 0 Loop time of 0.58632 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 = -389.502489435 -389.502834986 -389.502834986 Force two-norm initial, final = 0.152129 3.68545e-11 Force max component initial, final = 0.100334 3.10328e-11 Final line search alpha, max atom move = 1 3.10328e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 86.74 Neigh | 0.0034554 | 0.0034554 | 0.0034554 | 0.0 | 0.59 Comm | 0.017083 | 0.017083 | 0.017083 | 0.0 | 2.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.13 Other | | 0.05622 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230672 -389.46343 -389.46343 85.127398 52.436812 35.328526 167.61686 -389.46343 0 1230700 -389.46443 -389.46443 3.2209767 2.4811707 0.43441511 6.7473443 -389.46443 0 1230800 -389.46445 -389.46445 1.5210254 1.1348325 5.6312773 -2.2030335 -389.46445 0 1230900 -389.46445 -389.46445 -0.0115136 0.0003494 -0.019506878 -0.015383323 -389.46445 0 1231000 -389.46445 -389.46445 -0.0064650475 -0.0001673155 -0.0041006711 -0.015127156 -389.46445 0 1231100 -389.46445 -389.46445 0.00019813896 -0.00016634069 0.0003034338 0.00045732377 -389.46445 0 1231200 -389.46445 -389.46445 -2.578052e-05 -1.0525444e-05 -4.5138703e-05 -2.1677412e-05 -389.46445 0 1231300 -389.46445 -389.46445 -1.6283584e-08 2.3093312e-09 -2.8693619e-08 -2.2466465e-08 -389.46445 0 1231400 -389.46445 -389.46445 6.2505518e-08 2.9928332e-08 1.8782212e-08 1.3880601e-07 -389.46445 0 1231500 -389.46445 -389.46445 -2.7115527e-09 -6.5098129e-09 -1.5931117e-08 1.4306272e-08 -389.46445 0 1231558 -389.46445 -389.46445 1.3450516e-09 1.2228273e-09 1.5440272e-09 1.2683005e-09 -389.46445 0 Loop time of 0.572152 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463430224 -389.464452974 -389.464452974 Force two-norm initial, final = 0.248479 3.28331e-12 Force max component initial, final = 0.19898 1.83313e-12 Final line search alpha, max atom move = 1 1.83313e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48401 | 0.48401 | 0.48401 | 0.0 | 84.59 Neigh | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.88 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 3.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05335 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1231558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231558 -389.40354 -389.40354 139.7226 20.950784 77.22292 320.99409 -389.40354 0 1231600 -389.40544 -389.40544 -23.114503 -19.087251 -22.936629 -27.319629 -389.40544 0 1231700 -389.40549 -389.40549 -0.39465998 -0.0077486675 -0.69949021 -0.47674106 -389.40549 0 1231800 -389.40549 -389.40549 0.070926205 -0.21716516 0.091654268 0.33828951 -389.40549 0 1231900 -389.40549 -389.40549 0.027844643 0.062891039 -0.060234087 0.080876978 -389.40549 0 1232000 -389.40549 -389.40549 0.017124794 0.079229559 -0.054031834 0.026176658 -389.40549 0 1232100 -389.40549 -389.40549 0.0002561679 -0.0039613452 0.0046593272 7.0521657e-05 -389.40549 0 1232200 -389.40549 -389.40549 4.4034449e-05 1.447335e-05 5.3801722e-05 6.3828274e-05 -389.40549 0 1232300 -389.40549 -389.40549 8.9866722e-07 1.5560958e-06 1.6818223e-06 -5.4191643e-07 -389.40549 0 1232397 -389.40549 -389.40549 1.8422086e-08 1.1722246e-08 2.6520966e-08 1.7023046e-08 -389.40549 0 Loop time of 0.54771 on 1 procs for 839 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 = -389.403538916 -389.405487322 -389.405487322 Force two-norm initial, final = 0.427525 4.06651e-11 Force max component initial, final = 0.3811 3.14924e-11 Final line search alpha, max atom move = 1 3.14924e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45258 | 0.45258 | 0.45258 | 0.0 | 82.63 Neigh | 0.027709 | 0.027709 | 0.027709 | 0.0 | 5.06 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 3.13 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.04949 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1232397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232397 -389.33217 -389.33217 173.3324 0.60955591 100.66147 418.72618 -389.33217 0 1232400 -389.33244 -389.33244 269.46432 250.16949 255.59529 302.62819 -389.33244 0 1232500 -389.33482 -389.33482 10.826012 6.257025 19.539777 6.6812355 -389.33482 0 1232600 -389.33484 -389.33484 -0.68618783 -0.97447516 -0.44429349 -0.63979482 -389.33484 0 1232700 -389.33484 -389.33484 -0.429283 -0.27183998 -0.60956999 -0.40643904 -389.33484 0 1232800 -389.33484 -389.33484 0.042994482 0.038389173 0.057874454 0.032719819 -389.33484 0 1232900 -389.33484 -389.33484 0.016167581 0.020019931 0.023597544 0.004885269 -389.33484 0 1232928 -389.33484 -389.33484 0.00048444586 0.00057426327 0.00060964602 0.00026942829 -389.33484 0 Loop time of 0.371016 on 1 procs for 531 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 = -389.332171661 -389.334841626 -389.334841626 Force two-norm initial, final = 0.545753 1.49321e-06 Force max component initial, final = 0.497229 7.24116e-07 Final line search alpha, max atom move = 1 7.24116e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29487 | 0.29487 | 0.29487 | 0.0 | 79.48 Neigh | 0.030512 | 0.030512 | 0.030512 | 0.0 | 8.22 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 3.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.14 Other | | 0.03289 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1232928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232928 -389.25919 -389.25919 168.01295 -18.706655 92.293139 430.45237 -389.25919 0 1233000 -389.26169 -389.26169 0.62137824 1.8434486 -0.56213735 0.58282345 -389.26169 0 1233100 -389.26177 -389.26177 1.5937328 -1.4059878 3.406903 2.7802833 -389.26177 0 1233200 -389.26177 -389.26177 0.87056962 1.4695911 0.026605046 1.1155128 -389.26177 0 1233300 -389.26177 -389.26177 1.8022631 3.8707094 1.4403945 0.095685326 -389.26177 0 1233400 -389.26177 -389.26177 0.1682116 0.20409272 0.4111003 -0.11055823 -389.26177 0 1233500 -389.26177 -389.26177 0.17866571 0.18069931 -0.023394424 0.37869225 -389.26177 0 1233600 -389.26177 -389.26177 0.032400792 0.043895413 0.059536505 -0.0062295424 -389.26177 0 1233700 -389.26177 -389.26177 -0.00079740407 -0.00087513306 -0.00075493107 -0.00076214809 -389.26177 0 1233800 -389.26177 -389.26177 -6.4662101e-06 -6.2188571e-06 -6.9704466e-06 -6.2093267e-06 -389.26177 0 1233900 -389.26177 -389.26177 -1.0053228e-08 -1.3335091e-07 9.1282788e-08 1.190844e-08 -389.26177 0 1234000 -389.26177 -389.26177 -1.2700826e-08 -1.3664311e-08 -1.3828027e-08 -1.0610138e-08 -389.26177 0 1234059 -389.26177 -389.26177 -7.1514906e-09 -3.9982673e-09 -4.8304916e-09 -1.2625713e-08 -389.26177 0 Loop time of 0.712789 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259194787 -389.26177401 -389.26177401 Force two-norm initial, final = 0.554763 1.69784e-11 Force max component initial, final = 0.511283 1.49948e-11 Final line search alpha, max atom move = 1 1.49948e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61158 | 0.61158 | 0.61158 | 0.0 | 85.80 Neigh | 0.012633 | 0.012633 | 0.012633 | 0.0 | 1.77 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.97 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.13 Other | | 0.06629 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1234059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234059 -389.19131 -389.19131 154.13632 -7.1451152 76.017349 393.53674 -389.19131 0 1234100 -389.19325 -389.19325 7.4978118 8.1763081 6.2779474 8.0391799 -389.19325 0 1234200 -389.19338 -389.19338 -1.5071714 -1.7433625 -1.4560452 -1.3221067 -389.19338 0 1234300 -389.19338 -389.19338 -0.29576261 -0.12613833 -0.54037845 -0.22077104 -389.19338 0 1234400 -389.19338 -389.19338 -0.08707539 -0.18474076 -0.040505018 -0.035980389 -389.19338 0 1234500 -389.19338 -389.19338 0.024147849 0.18706412 0.14296559 -0.25758616 -389.19338 0 1234600 -389.19338 -389.19338 -0.017723848 -0.041725939 -0.10432732 0.092881713 -389.19338 0 1234700 -389.19338 -389.19338 0.055053337 0.067146586 0.021233594 0.076779831 -389.19338 0 1234800 -389.19338 -389.19338 0.009174112 0.018384796 0.0075850524 0.0015524877 -389.19338 0 1234900 -389.19338 -389.19338 0.0015907873 0.0012599415 0.0017570979 0.0017553226 -389.19338 0 1234903 -389.19338 -389.19338 0.0042391077 0.0046066998 0.0036624885 0.0044481346 -389.19338 0 Loop time of 0.574068 on 1 procs for 844 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 = -389.191306947 -389.193380958 -389.193380958 Force two-norm initial, final = 0.503145 8.77506e-06 Force max component initial, final = 0.467554 5.47477e-06 Final line search alpha, max atom move = 1 5.47477e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47707 | 0.47707 | 0.47707 | 0.0 | 83.10 Neigh | 0.02519 | 0.02519 | 0.02519 | 0.0 | 4.39 Comm | 0.017978 | 0.017978 | 0.017978 | 0.0 | 3.13 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.12 Other | | 0.05299 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1234903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234903 -389.13373 -389.13373 143.63418 30.765876 57.386336 342.75032 -389.13373 0 1235000 -389.13526 -389.13526 10.825431 16.463054 11.257743 4.7554961 -389.13526 0 1235100 -389.13527 -389.13527 -0.0088367624 -0.2221688 0.022616218 0.17304229 -389.13527 0 1235200 -389.13527 -389.13527 -0.067973568 -0.022543412 -0.030983961 -0.15039333 -389.13527 0 1235300 -389.13527 -389.13527 0.014124967 0.015157516 0.016099581 0.011117803 -389.13527 0 1235400 -389.13527 -389.13527 4.6889017e-05 0.0010345445 0.00024166799 -0.0011355454 -389.13527 0 1235500 -389.13527 -389.13527 0.027567332 0.032395422 0.028214269 0.022092303 -389.13527 0 1235600 -389.13527 -389.13527 0.00052682565 0.0013450912 -0.0077454819 0.0079808676 -389.13527 0 1235700 -389.13527 -389.13527 1.86808e-05 1.8023908e-05 1.3398968e-05 2.4619524e-05 -389.13527 0 1235800 -389.13527 -389.13527 1.5098558e-07 -5.9871337e-08 1.2143545e-06 -7.0152643e-07 -389.13527 0 1235900 -389.13527 -389.13527 -7.6823003e-08 -2.7167419e-08 -1.6428505e-07 -3.9016536e-08 -389.13527 0 1235992 -389.13527 -389.13527 3.8683836e-09 -1.3346859e-09 5.4862255e-09 7.453611e-09 -389.13527 0 Loop time of 0.70386 on 1 procs for 1089 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 = -389.133728062 -389.135271268 -389.135271268 Force two-norm initial, final = 0.436417 1.1911e-11 Force max component initial, final = 0.407314 8.85707e-12 Final line search alpha, max atom move = 1 8.85707e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59333 | 0.59333 | 0.59333 | 0.0 | 84.30 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 3.31 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 3.05 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.14 Other | | 0.06465 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1235992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235992 -389.08975 -389.08975 90.320307 -27.925585 23.370411 275.5161 -389.08975 0 1236000 -389.09039 -389.09039 -0.98182783 -11.091401 -8.1698226 16.31574 -389.09039 0 1236100 -389.09067 -389.09067 1.6309655 1.6709211 1.6957236 1.5262519 -389.09067 0 1236200 -389.09067 -389.09067 0.2308397 -0.076345663 0.3588831 0.40998166 -389.09067 0 1236300 -389.09067 -389.09067 0.88426852 0.93243611 0.78474536 0.9356241 -389.09067 0 1236400 -389.09067 -389.09067 0.04162142 0.026892576 0.076253569 0.021718116 -389.09067 0 1236500 -389.09067 -389.09067 0.13985584 0.42976044 -0.18671842 0.1765255 -389.09067 0 1236581 -389.09067 -389.09067 -0.045760071 -0.067826319 -0.010893166 -0.058560729 -389.09067 0 Loop time of 0.402022 on 1 procs for 589 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 = -389.089748278 -389.090669841 -389.090669841 Force two-norm initial, final = 0.345765 0.000109355 Force max component initial, final = 0.327492 8.06382e-05 Final line search alpha, max atom move = 1 8.06382e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32752 | 0.32752 | 0.32752 | 0.0 | 81.47 Neigh | 0.024318 | 0.024318 | 0.024318 | 0.0 | 6.05 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 3.31 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.12 Other | | 0.03627 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1236581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236581 -389.05608 -389.05608 85.763251 9.8574398 5.6309389 241.80137 -389.05608 0 1236600 -389.0566 -389.0566 -8.3448364 -4.6983717 -8.5525328 -11.783605 -389.0566 0 1236700 -389.05672 -389.05672 7.5010696 4.1165329 7.4175409 10.969135 -389.05672 0 1236800 -389.05673 -389.05673 0.070622429 0.020830998 0.040852962 0.15018333 -389.05673 0 1236900 -389.05673 -389.05673 -0.065756287 -0.05655245 -0.047663866 -0.093052545 -389.05673 0 1236942 -389.05673 -389.05673 0.00059216084 -0.00079989499 0.00076410087 0.0018122766 -389.05673 0 Loop time of 0.250338 on 1 procs for 361 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 = -389.056077161 -389.0567254 -389.0567254 Force two-norm initial, final = 0.298934 3.63441e-06 Force max component initial, final = 0.287462 2.15429e-06 Final line search alpha, max atom move = 1 2.15429e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19933 | 0.19933 | 0.19933 | 0.0 | 79.62 Neigh | 0.02031 | 0.02031 | 0.02031 | 0.0 | 8.11 Comm | 0.0082359 | 0.0082359 | 0.0082359 | 0.0 | 3.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.11 Other | | 0.02211 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1236942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236942 -389.0352 -389.0352 150.40499 182.61476 17.721211 250.879 -389.0352 0 1237000 -389.03579 -389.03579 -3.7110225 -3.6108521 -4.0171564 -3.505059 -389.03579 0 1237100 -389.03583 -389.03583 0.2964863 0.15639287 0.34240661 0.39065943 -389.03583 0 1237200 -389.03584 -389.03584 -0.052704982 0.037195789 -0.16587414 -0.029436597 -389.03584 0 1237300 -389.03584 -389.03584 -0.01097507 -0.012646791 -0.016333041 -0.003945377 -389.03584 0 1237400 -389.03584 -389.03584 8.6886277e-05 -0.0001858347 0.00044445717 2.0363577e-06 -389.03584 0 1237462 -389.03584 -389.03584 -6.9124672e-05 -0.00013347735 -0.00012544068 5.1544017e-05 -389.03584 0 Loop time of 0.341136 on 1 procs for 520 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 = -389.035200729 -389.035835161 -389.035835161 Force two-norm initial, final = 0.376215 2.27112e-07 Force max component initial, final = 0.298299 1.58714e-07 Final line search alpha, max atom move = 1 1.58714e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28904 | 0.28904 | 0.28904 | 0.0 | 84.73 Neigh | 0.0086648 | 0.0086648 | 0.0086648 | 0.0 | 2.54 Comm | 0.010315 | 0.010315 | 0.010315 | 0.0 | 3.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.13 Other | | 0.03256 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1237462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237462 -389.02826 -389.02826 76.946106 53.937165 8.3775803 168.52357 -389.02826 0 1237500 -389.02843 -389.02843 -6.4444661 -20.865452 -14.649393 16.181446 -389.02843 0 1237600 -389.02846 -389.02846 -0.017076032 0.87824835 0.47064684 -1.4001233 -389.02846 0 1237700 -389.02846 -389.02846 -0.50541629 0.25326805 -0.36887629 -1.4006406 -389.02846 0 1237800 -389.02846 -389.02846 0.54874374 0.58092645 0.79007128 0.27523349 -389.02846 0 1237900 -389.02846 -389.02846 -0.0048920582 0.086538724 -0.058018671 -0.043196227 -389.02846 0 1238000 -389.02846 -389.02846 -0.0013146419 0.0020272227 -0.0030709644 -0.002900184 -389.02846 0 1238100 -389.02846 -389.02846 -3.4968525e-06 -2.8967631e-06 -4.7739494e-07 -7.1163994e-06 -389.02846 0 1238200 -389.02846 -389.02846 2.0215764e-06 1.9919181e-06 2.4805531e-06 1.5922581e-06 -389.02846 0 1238300 -389.02846 -389.02846 -7.1414722e-09 1.095491e-09 -5.3412597e-09 -1.7178648e-08 -389.02846 0 1238390 -389.02846 -389.02846 -2.674235e-09 -4.8910659e-09 -7.4399943e-09 4.308355e-09 -389.02846 0 Loop time of 0.605004 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028258376 -389.028456356 -389.028456356 Force two-norm initial, final = 0.212563 1.39519e-11 Force max component initial, final = 0.200426 8.85032e-12 Final line search alpha, max atom move = 1 8.85032e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51463 | 0.51463 | 0.51463 | 0.0 | 85.06 Neigh | 0.012679 | 0.012679 | 0.012679 | 0.0 | 2.10 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 3.06 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.13 Other | | 0.05822 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 1238390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238390 -389.03173 -389.03173 -25.245945 -132.18186 -6.6951648 63.139193 -389.03173 0 1238400 -389.0318 -389.0318 7.5402915 5.192725 16.014666 1.4134835 -389.0318 0 1238500 -389.03181 -389.03181 0.047527876 0.017942382 0.052629034 0.072012211 -389.03181 0 1238600 -389.03181 -389.03181 0.016317957 0.011248323 0.062245632 -0.024540084 -389.03181 0 1238700 -389.03181 -389.03181 0.017908515 0.045582306 0.013384178 -0.0052409394 -389.03181 0 1238800 -389.03181 -389.03181 -0.00017179307 -0.0022054778 0.0036328787 -0.0019427801 -389.03181 0 1238886 -389.03181 -389.03181 4.7382613e-05 4.9619599e-05 4.7942318e-05 4.4585923e-05 -389.03181 0 Loop time of 0.319977 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031726896 -389.031808468 -389.031808468 Force two-norm initial, final = 0.177039 9.79824e-08 Force max component initial, final = 0.157225 5.90298e-08 Final line search alpha, max atom move = 1 5.90298e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2713 | 0.2713 | 0.2713 | 0.0 | 84.79 Neigh | 0.0077691 | 0.0077691 | 0.0077691 | 0.0 | 2.43 Comm | 0.009871 | 0.009871 | 0.009871 | 0.0 | 3.08 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.14 Other | | 0.03052 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1238886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238886 -389.04902 -389.04902 -9.9686786 -86.435234 6.3583713 50.170827 -389.04902 0 1238900 -389.04918 -389.04918 1.4125355 1.8269342 2.5410309 -0.13035858 -389.04918 0 1239000 -389.04918 -389.04918 -0.018586521 0.042036323 -0.10011661 0.002320727 -389.04918 0 1239100 -389.04918 -389.04918 -0.017191632 -0.01804731 -0.0080243962 -0.02550319 -389.04918 0 1239200 -389.04918 -389.04918 -0.0092767971 -0.0094074651 -0.01100999 -0.0074129362 -389.04918 0 1239300 -389.04918 -389.04918 1.1907887e-05 -1.6035107e-05 0.00021045576 -0.00015869699 -389.04918 0 1239400 -389.04918 -389.04918 -9.2157692e-06 1.1759778e-05 -4.8701007e-05 9.2939208e-06 -389.04918 0 1239500 -389.04918 -389.04918 2.3580478e-06 2.3700592e-06 2.2413545e-06 2.4627296e-06 -389.04918 0 1239600 -389.04918 -389.04918 -4.0818967e-08 -5.7011293e-08 -2.1222693e-08 -4.4222916e-08 -389.04918 0 1239618 -389.04918 -389.04918 -1.6825922e-09 -4.8484751e-09 -1.2520447e-08 1.2321146e-08 -389.04918 0 Loop time of 0.448247 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 = -389.049020505 -389.049180374 -389.049180374 Force two-norm initial, final = 0.129448 2.59532e-11 Force max component initial, final = 0.102809 1.48917e-11 Final line search alpha, max atom move = 1 1.48917e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38725 | 0.38725 | 0.38725 | 0.0 | 86.39 Neigh | 0.0051341 | 0.0051341 | 0.0051341 | 0.0 | 1.15 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 2.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.04197 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1239618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239618 -389.07809 -389.07809 7.5166497 60.330554 4.925009 -42.705614 -389.07809 0 1239700 -389.07832 -389.07832 0.0041468956 0.78600878 0.37707161 -1.1506397 -389.07832 0 1239800 -389.07832 -389.07832 0.016498585 -0.063288612 0.098288709 0.014495658 -389.07832 0 1239900 -389.07832 -389.07832 0.015060186 -0.032800429 -0.009280583 0.087261568 -389.07832 0 1240000 -389.07832 -389.07832 -0.015553238 -0.017419693 -0.013521514 -0.015718508 -389.07832 0 1240100 -389.07832 -389.07832 8.1037722e-05 0.0033728692 -0.00068071177 -0.0024490443 -389.07832 0 1240197 -389.07832 -389.07832 2.3457191e-05 4.0891955e-05 5.906551e-05 -2.9585891e-05 -389.07832 0 Loop time of 0.376998 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078092638 -389.078318102 -389.078318102 Force two-norm initial, final = 0.106767 9.29769e-08 Force max component initial, final = 0.0717585 7.02538e-08 Final line search alpha, max atom move = 1 7.02538e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32221 | 0.32221 | 0.32221 | 0.0 | 85.47 Neigh | 0.0065334 | 0.0065334 | 0.0065334 | 0.0 | 1.73 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 3.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03637 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240197 -389.11646 -389.11646 -106.28885 -47.481293 -46.445594 -224.93967 -389.11646 0 1240200 -389.11654 -389.11654 138.6012 73.844573 73.35322 268.60582 -389.11654 0 1240300 -389.11727 -389.11727 -1.4478774 -0.59710352 -1.1166881 -2.6298406 -389.11727 0 1240400 -389.11728 -389.11728 -0.010137634 0.0041232396 0.0020585736 -0.036594715 -389.11728 0 1240464 -389.11728 -389.11728 -0.013924068 -0.048512984 -0.043272382 0.050013163 -389.11728 0 Loop time of 0.172763 on 1 procs for 267 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 = -389.116460193 -389.117275242 -389.117275242 Force two-norm initial, final = 0.295201 0.000100571 Force max component initial, final = 0.267548 5.94869e-05 Final line search alpha, max atom move = 1 5.94869e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14099 | 0.14099 | 0.14099 | 0.0 | 81.61 Neigh | 0.010659 | 0.010659 | 0.010659 | 0.0 | 6.17 Comm | 0.0054927 | 0.0054927 | 0.0054927 | 0.0 | 3.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.13 Other | | 0.01535 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240464 -389.16614 -389.16614 -134.4171 -67.327994 -64.780255 -271.14304 -389.16614 0 1240500 -389.16736 -389.16736 7.7636445 -3.0948896 25.047707 1.3381163 -389.16736 0 1240600 -389.1674 -389.1674 -3.7653644 -5.296839 -3.0508277 -2.9484263 -389.1674 0 1240700 -389.1674 -389.1674 -0.059798953 -0.064752477 -0.070064358 -0.044580023 -389.1674 0 1240800 -389.1674 -389.1674 -0.15405297 0.087115338 -0.39143166 -0.15784259 -389.1674 0 1240900 -389.1674 -389.1674 -0.13729573 -0.12849675 -0.21297817 -0.07041227 -389.1674 0 1241000 -389.1674 -389.1674 0.054052951 0.068310996 0.049974273 0.043873585 -389.1674 0 1241100 -389.1674 -389.1674 -0.00064607239 0.0027892402 0.0028131347 -0.007540592 -389.1674 0 1241200 -389.1674 -389.1674 -0.0013461885 0.0006566038 -0.0074209904 0.002725821 -389.1674 0 1241300 -389.1674 -389.1674 -0.0011087332 -0.0010197622 -0.0014344517 -0.00087198557 -389.1674 0 1241400 -389.1674 -389.1674 -1.3441217e-06 -1.1548635e-07 7.1721054e-07 -4.6340893e-06 -389.1674 0 1241500 -389.1674 -389.1674 2.3791779e-07 1.9785078e-07 2.1934843e-07 2.9655416e-07 -389.1674 0 1241520 -389.1674 -389.1674 -2.6384245e-08 -2.4285719e-08 -1.5498561e-08 -3.9368455e-08 -389.1674 0 Loop time of 0.675786 on 1 procs for 1056 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 = -389.166140577 -389.167397474 -389.167397474 Force two-norm initial, final = 0.361907 6.63912e-11 Force max component initial, final = 0.322451 4.68179e-11 Final line search alpha, max atom move = 1 4.68179e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57512 | 0.57512 | 0.57512 | 0.0 | 85.10 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 2.29 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 3.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.13 Other | | 0.06385 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1241520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241520 -389.22243 -389.22243 -135.76608 -43.340519 -74.830126 -289.12761 -389.22243 0 1241600 -389.22398 -389.22398 -5.7308943 -4.5385495 -10.080969 -2.5731648 -389.22398 0 1241700 -389.22398 -389.22398 -1.9991035 -3.3904622 0.51969733 -3.1265457 -389.22398 0 1241800 -389.22399 -389.22399 -1.9936277 -0.04263926 -5.0383509 -0.89989294 -389.22399 0 1241900 -389.22399 -389.22399 -0.49875263 -0.66396567 -0.47166379 -0.36062843 -389.22399 0 1242000 -389.22399 -389.22399 -0.060374404 -0.057756325 -0.14606651 0.022699627 -389.22399 0 1242100 -389.22399 -389.22399 -0.095939227 -0.045905238 -0.15705932 -0.084853124 -389.22399 0 1242200 -389.22399 -389.22399 -0.03358787 -0.037975854 -0.030862849 -0.031924907 -389.22399 0 1242300 -389.22399 -389.22399 0.0013715665 0.0023780167 -0.0006237997 0.0023604824 -389.22399 0 1242400 -389.22399 -389.22399 -6.7968813e-05 -0.00079507124 0.00032101107 0.00027015373 -389.22399 0 1242500 -389.22399 -389.22399 1.2420539e-08 5.0816212e-06 -2.1042357e-06 -2.940124e-06 -389.22399 0 1242600 -389.22399 -389.22399 -1.4887522e-08 -1.0664408e-08 -1.3722272e-08 -2.0275886e-08 -389.22399 0 1242624 -389.22399 -389.22399 -2.6508885e-09 1.0220894e-08 -8.9696674e-09 -9.2038923e-09 -389.22399 0 Loop time of 0.718183 on 1 procs for 1104 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 = -389.222427208 -389.223989173 -389.223989173 Force two-norm initial, final = 0.383722 2.20069e-11 Force max component initial, final = 0.343771 1.215e-11 Final line search alpha, max atom move = 1 1.215e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60581 | 0.60581 | 0.60581 | 0.0 | 84.35 Neigh | 0.021297 | 0.021297 | 0.021297 | 0.0 | 2.97 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.06 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.12 Other | | 0.06801 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1242624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242624 -389.28066 -389.28066 -238.25443 -104.66292 -89.04297 -521.05738 -389.28066 0 1242700 -389.28407 -389.28407 14.401035 2.8909189 9.1558822 31.156304 -389.28407 0 1242800 -389.28415 -389.28415 0.89331744 0.94587153 1.5621231 0.17195768 -389.28415 0 1242900 -389.28416 -389.28416 -0.21481575 -0.86417906 -0.49624641 0.71597823 -389.28416 0 1243000 -389.28416 -389.28416 0.0034979737 0.0075664957 -0.010170327 0.013097752 -389.28416 0 1243100 -389.28416 -389.28416 -0.012262931 0.00038998934 -0.01409465 -0.023084133 -389.28416 0 1243163 -389.28416 -389.28416 -0.041845 -0.049928594 -0.040913548 -0.034692857 -389.28416 0 Loop time of 0.373479 on 1 procs for 539 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 = -389.280663141 -389.284156718 -389.284156718 Force two-norm initial, final = 0.661418 8.75479e-05 Force max component initial, final = 0.619412 5.9326e-05 Final line search alpha, max atom move = 1 5.9326e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29763 | 0.29763 | 0.29763 | 0.0 | 79.69 Neigh | 0.029405 | 0.029405 | 0.029405 | 0.0 | 7.87 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 3.30 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.03358 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1243163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243163 -389.34197 -389.34197 -226.23816 -90.747906 -88.141564 -499.825 -389.34197 0 1243200 -389.34488 -389.34488 -34.893837 -82.492577 15.753562 -37.942497 -389.34488 0 1243300 -389.34508 -389.34508 0.59867296 2.405775 1.895637 -2.5053932 -389.34508 0 1243400 -389.34508 -389.34508 0.024415585 0.35246359 -0.058611215 -0.22060562 -389.34508 0 1243500 -389.34509 -389.34509 0.31390985 -0.15881764 0.82080033 0.27974684 -389.34509 0 1243600 -389.34509 -389.34509 -0.00069562576 0.0033070685 -0.00044977466 -0.0049441711 -389.34509 0 1243700 -389.34509 -389.34509 -0.00019920071 -0.00028080335 -0.00027335864 -4.3440142e-05 -389.34509 0 1243786 -389.34509 -389.34509 3.5991415e-06 1.1797241e-05 -6.9025945e-06 5.9027779e-06 -389.34509 0 Loop time of 0.396829 on 1 procs for 623 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 = -389.341968716 -389.345086074 -389.345086074 Force two-norm initial, final = 0.634596 5.55069e-08 Force max component initial, final = 0.59392 1.40121e-08 Final line search alpha, max atom move = 1 1.40121e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3262 | 0.3262 | 0.3262 | 0.0 | 82.20 Neigh | 0.02033 | 0.02033 | 0.02033 | 0.0 | 5.12 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 3.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.03704 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1243786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243786 -389.39409 -389.39409 -157.26743 -67.757066 -62.222492 -341.82273 -389.39409 0 1243800 -389.39557 -389.39557 -13.419714 -2.7596043 -2.9706756 -34.528862 -389.39557 0 1243900 -389.39586 -389.39586 0.52489872 -5.4332475 2.4953344 4.5126093 -389.39586 0 1244000 -389.39586 -389.39586 0.086860035 -0.16498168 0.34925134 0.076310446 -389.39586 0 1244100 -389.39586 -389.39586 0.041732558 0.078933243 -0.021118743 0.067383173 -389.39586 0 1244200 -389.39586 -389.39586 -0.0014165617 -0.0014098867 -0.0014728175 -0.0013669808 -389.39586 0 Loop time of 0.273301 on 1 procs for 414 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 = -389.394088543 -389.395864569 -389.395864569 Force two-norm initial, final = 0.44139 4.81294e-06 Force max component initial, final = 0.406028 1.749e-06 Final line search alpha, max atom move = 1 1.749e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22013 | 0.22013 | 0.22013 | 0.0 | 80.55 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 6.97 Comm | 0.009057 | 0.009057 | 0.009057 | 0.0 | 3.31 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.11 Other | | 0.02469 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1244200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244200 -389.42649 -389.42649 -67.607478 -50.745728 -11.415764 -140.66094 -389.42649 0 1244300 -389.42709 -389.42709 0.054925298 -0.57433087 1.0506321 -0.31152538 -389.42709 0 1244400 -389.42709 -389.42709 0.33952297 -0.09815283 0.25454772 0.86217401 -389.42709 0 1244500 -389.42709 -389.42709 0.52518341 0.21856226 0.26105182 1.0959361 -389.42709 0 1244600 -389.42709 -389.42709 -0.015940118 -0.011879219 -0.051383173 0.015442038 -389.42709 0 1244700 -389.42709 -389.42709 -0.0095003187 -0.0027267018 0.013533639 -0.039307893 -389.42709 0 1244731 -389.42709 -389.42709 0.033499282 0.052619703 0.043487175 0.0043909682 -389.42709 0 Loop time of 0.349761 on 1 procs for 531 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 = -389.426493015 -389.427089809 -389.427089809 Force two-norm initial, final = 0.197437 8.22912e-05 Force max component initial, final = 0.167042 6.24809e-05 Final line search alpha, max atom move = 1 6.24809e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28808 | 0.28808 | 0.28808 | 0.0 | 82.36 Neigh | 0.01726 | 0.01726 | 0.01726 | 0.0 | 4.93 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 3.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.12 Other | | 0.03288 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244731 -389.43339 -389.43339 -29.126136 -51.41816 29.355674 -65.315922 -389.43339 0 1244800 -389.43347 -389.43347 1.2512243 -1.322615 1.9163527 3.1599352 -389.43347 0 1244900 -389.43348 -389.43348 0.099850047 -0.0049858707 0.11941636 0.18511965 -389.43348 0 1245000 -389.43348 -389.43348 0.52024689 0.43471123 0.33934094 0.7866885 -389.43348 0 1245100 -389.43348 -389.43348 0.023156779 -0.0044009021 -0.0076310291 0.08150227 -389.43348 0 1245200 -389.43348 -389.43348 -0.0043353785 -0.0048718679 -0.0017246943 -0.0064095734 -389.43348 0 1245300 -389.43348 -389.43348 0.0019144939 0.0022056617 0.0011048776 0.0024329423 -389.43348 0 1245400 -389.43348 -389.43348 1.5508609e-06 -3.8167916e-06 2.4560836e-06 6.0132907e-06 -389.43348 0 1245500 -389.43348 -389.43348 -9.1009906e-08 1.302917e-06 -1.8131479e-06 2.3720122e-07 -389.43348 0 1245600 -389.43348 -389.43348 -6.2661644e-08 -1.8158276e-08 -1.0141953e-07 -6.8407127e-08 -389.43348 0 1245606 -389.43348 -389.43348 -6.5677875e-09 -5.6458163e-09 -7.2978875e-09 -6.7596586e-09 -389.43348 0 Loop time of 0.580354 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 = -389.433385358 -389.433476155 -389.433476155 Force two-norm initial, final = 0.107897 2.14977e-11 Force max component initial, final = 0.0775574 8.66449e-12 Final line search alpha, max atom move = 1 8.66449e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49465 | 0.49465 | 0.49465 | 0.0 | 85.23 Neigh | 0.0094123 | 0.0094123 | 0.0094123 | 0.0 | 1.62 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.03 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.13 Other | | 0.05777 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1245606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245606 -389.41313 -389.41313 53.740762 29.671869 91.242865 40.307551 -389.41313 0 1245700 -389.41354 -389.41354 0.26747709 0.40699897 0.16956144 0.22587085 -389.41354 0 1245800 -389.41354 -389.41354 0.15889062 -0.032933249 0.10009044 0.40951468 -389.41354 0 1245900 -389.41354 -389.41354 0.38147164 0.34994807 0.2391559 0.55531095 -389.41354 0 1246000 -389.41354 -389.41354 -0.065374045 0.30758234 0.22836437 -0.73206885 -389.41354 0 1246100 -389.41354 -389.41354 0.027460192 0.014172653 0.026898579 0.041309345 -389.41354 0 1246200 -389.41354 -389.41354 0.0096990883 0.041135311 0.0069679699 -0.019006016 -389.41354 0 1246300 -389.41354 -389.41354 0.0060918692 0.01701649 0.0079046218 -0.0066455043 -389.41354 0 1246400 -389.41354 -389.41354 0.0023567432 0.0025645092 0.0023928328 0.0021128876 -389.41354 0 1246500 -389.41354 -389.41354 1.2192905e-07 -5.9801618e-07 -1.6789611e-06 2.6427644e-06 -389.41354 0 1246539 -389.41354 -389.41354 -2.6760611e-08 1.1770239e-06 -1.1768227e-06 -8.0482989e-08 -389.41354 0 Loop time of 0.568902 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413128122 -389.413536737 -389.413536737 Force two-norm initial, final = 0.148914 2.07503e-09 Force max component initial, final = 0.108336 1.39767e-09 Final line search alpha, max atom move = 1 1.39767e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49348 | 0.49348 | 0.49348 | 0.0 | 86.74 Neigh | 0.0034235 | 0.0034235 | 0.0034235 | 0.0 | 0.60 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 2.98 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.05413 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1246539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246539 -389.36236 -389.36236 165.59021 116.108 104.74793 275.9147 -389.36236 0 1246600 -389.36434 -389.36434 -3.2976371 -1.0719372 -4.1761889 -4.6447853 -389.36434 0 1246700 -389.36436 -389.36436 0.14395431 0.050394142 0.16989682 0.21157196 -389.36436 0 1246800 -389.36436 -389.36436 0.0023368119 -0.0013719533 -0.0040451961 0.012427585 -389.36436 0 1246900 -389.36436 -389.36436 0.0088697415 0.010006899 0.0080649833 0.0085373426 -389.36436 0 1247000 -389.36436 -389.36436 2.4278053e-06 3.0201838e-06 2.8697094e-06 1.3935228e-06 -389.36436 0 1247002 -389.36436 -389.36436 4.8967551e-06 -3.1276157e-05 -2.1004288e-05 6.697071e-05 -389.36436 0 Loop time of 0.302945 on 1 procs for 463 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362358603 -389.364360608 -389.364360608 Force two-norm initial, final = 0.416896 9.16108e-08 Force max component initial, final = 0.327626 7.95264e-08 Final line search alpha, max atom move = 1 7.95264e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24544 | 0.24544 | 0.24544 | 0.0 | 81.02 Neigh | 0.019755 | 0.019755 | 0.019755 | 0.0 | 6.52 Comm | 0.0097961 | 0.0097961 | 0.0097961 | 0.0 | 3.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.13 Other | | 0.02745 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1247002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247002 -389.28353 -389.28353 243.42288 139.1582 92.081643 499.0288 -389.28353 0 1247100 -389.28762 -389.28762 -2.3567103 -2.4275967 -3.4254257 -1.2171087 -389.28762 0 1247200 -389.28762 -389.28762 -2.4233755 -3.1573976 -3.3821923 -0.73053674 -389.28762 0 1247300 -389.28763 -389.28763 -2.481654 -0.80254461 -3.6498069 -2.9926103 -389.28763 0 1247400 -389.28763 -389.28763 -0.023859699 -0.27825286 1.7205172 -1.5138434 -389.28763 0 1247500 -389.28763 -389.28763 -0.11072171 -0.10152177 -0.14576218 -0.084881188 -389.28763 0 1247600 -389.28763 -389.28763 1.0315364e-05 -7.0071563e-05 2.7409067e-05 7.360859e-05 -389.28763 0 1247700 -389.28763 -389.28763 7.3558049e-05 6.9820339e-05 8.225864e-05 6.8595167e-05 -389.28763 0 1247800 -389.28763 -389.28763 2.2254036e-07 -2.7578221e-07 8.8796672e-07 5.5436583e-08 -389.28763 0 1247836 -389.28763 -389.28763 1.8164945e-08 2.7392568e-08 2.2497257e-08 4.6050086e-09 -389.28763 0 Loop time of 0.531476 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 = -389.283525195 -389.287631878 -389.287631878 Force two-norm initial, final = 0.673319 5.50515e-11 Force max component initial, final = 0.592674 3.25461e-11 Final line search alpha, max atom move = 1 3.25461e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4457 | 0.4457 | 0.4457 | 0.0 | 83.86 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 3.56 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 3.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.04951 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1247836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247836 -389.1838 -389.1838 326.4296 168.47818 127.75512 683.05551 -389.1838 0 1247900 -389.19011 -389.19011 12.324759 13.643426 17.640881 5.6899718 -389.19011 0 1248000 -389.19018 -389.19018 -7.9673896 -11.026701 -3.0812086 -9.7942591 -389.19018 0 1248100 -389.19019 -389.19019 -0.25976071 1.0073433 -0.71721591 -1.0694095 -389.19019 0 1248200 -389.19019 -389.19019 -0.030067319 -0.010307357 -0.061809354 -0.018085247 -389.19019 0 1248300 -389.19019 -389.19019 -0.00016252409 0.0025071797 -0.0081714417 0.0051766897 -389.19019 0 1248400 -389.19019 -389.19019 0.00033026947 0.00090910122 -0.00061170698 0.00069341419 -389.19019 0 1248500 -389.19019 -389.19019 -0.00010183125 0.00051874743 -0.00015838913 -0.00066585205 -389.19019 0 1248600 -389.19019 -389.19019 0.00011710552 0.00057185589 -0.0001816391 -3.890023e-05 -389.19019 0 1248612 -389.19019 -389.19019 2.7099364e-06 0.00017694398 -0.00013014845 -3.8665722e-05 -389.19019 0 Loop time of 0.511306 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183803778 -389.19018601 -389.19018601 Force two-norm initial, final = 0.902459 2.70782e-07 Force max component initial, final = 0.811474 2.10324e-07 Final line search alpha, max atom move = 1 2.10324e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42038 | 0.42038 | 0.42038 | 0.0 | 82.22 Neigh | 0.025109 | 0.025109 | 0.025109 | 0.0 | 4.91 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 3.22 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.04857 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1248612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248612 -389.07273 -389.07273 332.86146 146.25169 82.359214 769.97348 -389.07273 0 1248700 -389.08043 -389.08043 -0.44313006 -0.47209028 -1.7062257 0.84892579 -389.08043 0 1248800 -389.08047 -389.08047 -0.88068188 -1.7147959 -0.29526013 -0.63198964 -389.08047 0 1248900 -389.08047 -389.08047 0.20680409 0.28638712 0.044547376 0.28947779 -389.08047 0 1249000 -389.08047 -389.08047 -0.032812464 0.033370362 -0.088195928 -0.043611826 -389.08047 0 1249100 -389.08047 -389.08047 0.00087342622 0.01827293 -0.0083483249 -0.0073043269 -389.08047 0 1249200 -389.08047 -389.08047 -0.00033968501 -0.0007778586 -0.00033054834 8.9351904e-05 -389.08047 0 1249232 -389.08047 -389.08047 -0.0010953571 -0.0030170967 -0.00058804546 0.00031907102 -389.08047 0 Loop time of 0.441048 on 1 procs for 620 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 = -389.072725909 -389.080470458 -389.080470458 Force two-norm initial, final = 0.98983 3.69468e-06 Force max component initial, final = 0.915103 3.58806e-06 Final line search alpha, max atom move = 1 3.58806e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35367 | 0.35367 | 0.35367 | 0.0 | 80.19 Neigh | 0.030684 | 0.030684 | 0.030684 | 0.0 | 6.96 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 3.31 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.04142 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1249232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249232 -388.961 -388.961 354.75634 166.80719 84.994785 812.46705 -388.961 0 1249300 -388.96958 -388.96958 -8.1527715 -7.277085 -5.3604412 -11.820788 -388.96958 0 1249400 -388.96993 -388.96993 3.0666972 1.2390533 1.3984365 6.5626019 -388.96993 0 1249500 -388.96993 -388.96993 -1.5783832 -0.53704662 -3.0091041 -1.1889988 -388.96993 0 1249600 -388.96993 -388.96993 0.10387834 -0.48764088 0.19828102 0.60099487 -388.96993 0 1249700 -388.96994 -388.96994 -0.026562205 -0.055645683 0.039624914 -0.063665848 -388.96994 0 1249800 -388.96994 -388.96994 -0.0072266828 -0.0071097744 -0.0068924541 -0.0076778198 -388.96994 0 1249831 -388.96994 -388.96994 0.00031409863 0.0017123274 0.0026909015 -0.003460933 -388.96994 0 Loop time of 0.43 on 1 procs for 599 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 = -388.960997077 -388.969935082 -388.969935082 Force two-norm initial, final = 1.0406 5.61768e-06 Force max component initial, final = 0.966078 4.11477e-06 Final line search alpha, max atom move = 1 4.11477e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3305 | 0.3305 | 0.3305 | 0.0 | 76.86 Neigh | 0.046117 | 0.046117 | 0.046117 | 0.0 | 10.72 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 3.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.03802 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 145 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249831 -388.86272 -388.86272 377.20006 248.97624 64.287838 818.3361 -388.86272 0 1249900 -388.87274 -388.87274 23.044496 17.511241 10.743306 40.878941 -388.87274 0 1250000 -388.8732 -388.8732 0.5191477 0.79002402 0.16323232 0.60418676 -388.8732 0 1250100 -388.87321 -388.87321 -0.44396398 -1.0955311 -1.4714449 1.235084 -388.87321 0 1250200 -388.87321 -388.87321 0.0092590995 0.016025497 -0.085047087 0.096798888 -388.87321 0 1250250 -388.87321 -388.87321 0.025445766 0.030396707 0.01712633 0.028814262 -388.87321 0 Loop time of 0.298458 on 1 procs for 419 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 = -388.862722012 -388.873209253 -388.873209253 Force two-norm initial, final = 1.06251 5.51269e-05 Force max component initial, final = 0.973722 3.62045e-05 Final line search alpha, max atom move = 1 3.62045e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22051 | 0.22051 | 0.22051 | 0.0 | 73.88 Neigh | 0.042519 | 0.042519 | 0.042519 | 0.0 | 14.25 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 3.56 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.12 Other | | 0.02437 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 143 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250250 -388.91194 -388.91194 -256.81295 -101.35116 -239.70556 -429.38212 -388.91194 0 1250300 -388.91511 -388.91511 0.39222455 6.4860943 -1.9636157 -3.3458049 -388.91511 0 1250400 -388.91558 -388.91558 -2.9315284 -6.2585386 -1.625918 -0.91012846 -388.91558 0 1250500 -388.9156 -388.9156 0.33642968 0.78879941 0.36487388 -0.14438425 -388.9156 0 1250600 -388.9156 -388.9156 0.75835359 0.84161606 1.149037 0.28440776 -388.9156 0 1250700 -388.9156 -388.9156 0.01304012 0.05975833 -0.093837533 0.073199562 -388.9156 0 1250799 -388.9156 -388.9156 -6.7647072e-06 -0.0019670807 0.0026461106 -0.00069932394 -388.9156 0 Loop time of 0.376453 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 = -388.911937533 -388.915597432 -388.915597432 Force two-norm initial, final = 0.613844 6.50462e-06 Force max component initial, final = 0.511417 3.1499e-06 Final line search alpha, max atom move = 1 3.1499e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29651 | 0.29651 | 0.29651 | 0.0 | 78.76 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 8.99 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.35 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.03293 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250799 -388.82778 -388.82778 400.40665 287.8333 120.85423 792.5324 -388.82778 0 1250800 -388.82806 -388.82806 -196.24289 -271.71758 -363.11567 46.104571 -388.82806 0 1250900 -388.83719 -388.83719 -2.4785917 -3.0318613 -2.1742804 -2.2296334 -388.83719 0 1251000 -388.8374 -388.8374 -0.32980945 -1.3650964 -0.26877931 0.64444738 -388.8374 0 1251100 -388.8374 -388.8374 -0.46821799 -0.68729949 -1.3067548 0.58940033 -388.8374 0 1251200 -388.8374 -388.8374 -0.0079399477 -0.01347291 -0.007744514 -0.0026024191 -388.8374 0 1251300 -388.8374 -388.8374 -0.00016517427 0.00017432855 -8.2870999e-05 -0.00058698035 -388.8374 0 1251400 -388.8374 -388.8374 -0.00016357969 -0.00012835249 -0.00023606361 -0.00012632296 -388.8374 0 1251500 -388.8374 -388.8374 -1.9855554e-06 -6.3617899e-06 -2.399326e-06 2.8044496e-06 -388.8374 0 1251600 -388.8374 -388.8374 -1.0309146e-07 -9.1207874e-08 -1.03396e-07 -1.1467051e-07 -388.8374 0 1251606 -388.8374 -388.8374 4.692323e-10 -1.0082019e-08 -4.5099374e-09 1.5999654e-08 -388.8374 0 Loop time of 0.549264 on 1 procs for 807 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 = -388.827777904 -388.837402396 -388.837402396 Force two-norm initial, final = 1.04919 2.72474e-11 Force max component initial, final = 0.94331 1.90408e-11 Final line search alpha, max atom move = 1 1.90408e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45497 | 0.45497 | 0.45497 | 0.0 | 82.83 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 4.38 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 3.16 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.12 Other | | 0.05204 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251606 -388.77024 -388.77024 229.36784 148.25541 52.295508 487.55258 -388.77024 0 1251700 -388.77451 -388.77451 -2.885161 1.3393017 -6.1051653 -3.8896193 -388.77451 0 1251800 -388.77459 -388.77459 0.24554368 -0.072808239 1.2930781 -0.48363878 -388.77459 0 1251900 -388.77459 -388.77459 -0.29520042 -0.57579199 -0.076103168 -0.23370612 -388.77459 0 1252000 -388.77459 -388.77459 -0.48692627 0.27940771 -1.5970857 -0.14310087 -388.77459 0 1252100 -388.77459 -388.77459 -0.14544637 -0.20299642 0.076864495 -0.31020718 -388.77459 0 1252200 -388.77459 -388.77459 -0.033387352 -0.0080561525 -0.031677617 -0.060428287 -388.77459 0 1252300 -388.77459 -388.77459 -0.019577007 -0.026708362 -0.0036896994 -0.02833296 -388.77459 0 1252400 -388.77459 -388.77459 -0.00086852376 -0.00019140911 -0.0029195403 0.00050537814 -388.77459 0 1252500 -388.77459 -388.77459 6.0893858e-05 6.1501941e-05 6.1972689e-05 5.9206944e-05 -388.77459 0 1252566 -388.77459 -388.77459 -8.1986265e-06 -6.8495158e-06 -2.3126075e-05 5.3797113e-06 -388.77459 0 Loop time of 0.618776 on 1 procs for 960 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 = -388.77024022 -388.774593619 -388.774593619 Force two-norm initial, final = 0.641028 2.97354e-08 Force max component initial, final = 0.580832 2.75676e-08 Final line search alpha, max atom move = 1 2.75676e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50847 | 0.50847 | 0.50847 | 0.0 | 82.17 Neigh | 0.033028 | 0.033028 | 0.033028 | 0.0 | 5.34 Comm | 0.019756 | 0.019756 | 0.019756 | 0.0 | 3.19 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.13 Other | | 0.05659 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1252566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252566 -388.72123 -388.72123 201.36116 158.4935 54.55033 391.03964 -388.72123 0 1252600 -388.72422 -388.72422 8.338534 11.672831 11.130656 2.2121149 -388.72422 0 1252700 -388.72465 -388.72465 16.149897 15.896651 13.374813 19.178226 -388.72465 0 1252800 -388.72467 -388.72467 0.6743938 3.0068868 -0.26030176 -0.72340371 -388.72467 0 1252900 -388.72467 -388.72467 0.20526331 0.3261685 0.26741214 0.022209282 -388.72467 0 1253000 -388.72467 -388.72467 -0.024814352 0.0052649972 -0.083289454 0.0035814012 -388.72467 0 1253100 -388.72467 -388.72467 -0.010640774 -0.0069196584 -0.010088127 -0.014914538 -388.72467 0 1253200 -388.72467 -388.72467 -0.015970481 -0.0085088649 -0.010050146 -0.029352432 -388.72467 0 1253300 -388.72467 -388.72467 0.001658866 0.0017925366 0.0017098858 0.0014741756 -388.72467 0 1253400 -388.72467 -388.72467 4.580172e-06 5.570635e-06 4.2704787e-06 3.8994022e-06 -388.72467 0 1253500 -388.72467 -388.72467 -2.1943075e-09 1.8738913e-08 4.7667191e-09 -3.0088554e-08 -388.72467 0 1253600 -388.72467 -388.72467 -2.9595601e-09 2.90819e-09 -1.5103544e-08 3.316674e-09 -388.72467 0 1253610 -388.72467 -388.72467 -1.8156525e-09 2.4610984e-09 -5.2971589e-09 -2.610897e-09 -388.72467 0 Loop time of 0.690902 on 1 procs for 1044 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 = -388.721227112 -388.724670207 -388.724670207 Force two-norm initial, final = 0.532186 1.21093e-11 Force max component initial, final = 0.466084 6.3177e-12 Final line search alpha, max atom move = 1 6.3177e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56556 | 0.56556 | 0.56556 | 0.0 | 81.86 Neigh | 0.037827 | 0.037827 | 0.037827 | 0.0 | 5.48 Comm | 0.022348 | 0.022348 | 0.022348 | 0.0 | 3.23 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.13 Other | | 0.06406 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253610 -388.68699 -388.68699 217.08644 266.49268 60.48755 324.27911 -388.68699 0 1253700 -388.69002 -388.69002 -44.421477 -52.262319 -44.214653 -36.787461 -388.69002 0 1253800 -388.69009 -388.69009 1.1260238 3.0462393 0.1431714 0.18866083 -388.69009 0 1253900 -388.69009 -388.69009 0.51884223 0.86664285 0.85908255 -0.16919872 -388.69009 0 1254000 -388.69009 -388.69009 -0.018930973 -0.17475676 -0.04448507 0.16244891 -388.69009 0 1254100 -388.69009 -388.69009 -0.0045350099 -0.005953623 -0.0065790599 -0.0010723467 -388.69009 0 1254200 -388.69009 -388.69009 -0.025563186 -0.026624115 -0.010232904 -0.03983254 -388.69009 0 1254300 -388.69009 -388.69009 -1.1394285e-05 -1.255536e-05 -6.5217772e-07 -2.0975316e-05 -388.69009 0 1254335 -388.69009 -388.69009 -7.3033996e-06 -6.7927184e-06 5.8893467e-07 -1.5706415e-05 -388.69009 0 Loop time of 0.487211 on 1 procs for 725 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 = -388.686994376 -388.690088149 -388.690088149 Force two-norm initial, final = 0.523386 4.43883e-08 Force max component initial, final = 0.386703 1.87301e-08 Final line search alpha, max atom move = 1 1.87301e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38602 | 0.38602 | 0.38602 | 0.0 | 79.23 Neigh | 0.040501 | 0.040501 | 0.040501 | 0.0 | 8.31 Comm | 0.01622 | 0.01622 | 0.01622 | 0.0 | 3.33 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.12 Other | | 0.04376 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254335 -388.67024 -388.67024 218.71678 373.9667 52.329243 229.85441 -388.67024 0 1254400 -388.67246 -388.67246 -2.8862857 -2.4375852 -3.0403063 -3.1809656 -388.67246 0 1254500 -388.67267 -388.67267 5.4737753 5.815067 4.7651467 5.8411121 -388.67267 0 1254600 -388.67267 -388.67267 -0.73244052 -0.57676951 -0.58988908 -1.030663 -388.67267 0 1254700 -388.67267 -388.67267 -0.63207456 -2.3286255 -0.92030134 1.3527031 -388.67267 0 1254800 -388.67267 -388.67267 -0.02754633 -0.026259875 -0.044999118 -0.011379996 -388.67267 0 1254900 -388.67267 -388.67267 0.074526269 0.11293301 0.075451805 0.035193995 -388.67267 0 1255000 -388.67267 -388.67267 0.011047028 0.0045513291 0.026589125 0.0020006284 -388.67267 0 1255055 -388.67267 -388.67267 -0.015744074 -0.022280652 -0.0091454727 -0.015806098 -388.67267 0 Loop time of 0.469033 on 1 procs for 720 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 = -388.670243094 -388.67267287 -388.67267287 Force two-norm initial, final = 0.536444 3.44625e-05 Force max component initial, final = 0.44622 2.65949e-05 Final line search alpha, max atom move = 1 2.65949e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38411 | 0.38411 | 0.38411 | 0.0 | 81.89 Neigh | 0.024915 | 0.024915 | 0.024915 | 0.0 | 5.31 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.27 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.14 Other | | 0.0439 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255055 -388.66611 -388.66611 44.639868 57.734074 15.491104 60.694427 -388.66611 0 1255100 -388.66633 -388.66633 -3.1702111 -10.684616 0.96154411 0.2124384 -388.66633 0 1255200 -388.66637 -388.66637 1.7220901 -2.6183013 0.71340792 7.0711636 -388.66637 0 1255300 -388.66638 -388.66638 -0.60123303 0.23322215 -0.85169672 -1.1852245 -388.66638 0 1255400 -388.66638 -388.66638 -0.097589743 0.087363762 0.35690921 -0.7370422 -388.66638 0 1255500 -388.66638 -388.66638 -0.089530696 -0.46367455 0.31301445 -0.11793199 -388.66638 0 1255600 -388.66638 -388.66638 0.0018107274 0.020541012 -0.0055405652 -0.0095682647 -388.66638 0 1255700 -388.66638 -388.66638 -0.0044622827 -0.0088972502 -2.2905685e-05 -0.0044666923 -388.66638 0 1255800 -388.66638 -388.66638 -2.0551415e-06 2.8381656e-05 -3.1613809e-05 -2.9332718e-06 -388.66638 0 1255880 -388.66638 -388.66638 -2.6104225e-05 -1.7815719e-05 -4.2114366e-05 -1.8382592e-05 -388.66638 0 Loop time of 0.524604 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666109748 -388.666376335 -388.666376335 Force two-norm initial, final = 0.106161 5.9675e-08 Force max component initial, final = 0.0724685 5.02985e-08 Final line search alpha, max atom move = 1 5.02985e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43637 | 0.43637 | 0.43637 | 0.0 | 83.18 Neigh | 0.021284 | 0.021284 | 0.021284 | 0.0 | 4.06 Comm | 0.01659 | 0.01659 | 0.01659 | 0.0 | 3.16 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.13 Other | | 0.04955 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1255880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255880 -388.66644 -388.66644 -35.151726 -18.367609 -36.572337 -50.515233 -388.66644 0 1255900 -388.66649 -388.66649 -4.9291779 -0.31716645 -3.6179438 -10.852424 -388.66649 0 1256000 -388.66653 -388.66653 8.205267 9.3265777 6.1529189 9.1363043 -388.66653 0 1256100 -388.66653 -388.66653 -0.063232716 -0.093448257 0.018838711 -0.1150886 -388.66653 0 1256200 -388.66653 -388.66653 0.00014893096 0.057899604 -0.050635954 -0.0068168574 -388.66653 0 1256300 -388.66653 -388.66653 0.00029415834 -0.00071515726 0.0011306386 0.00046699363 -388.66653 0 1256400 -388.66653 -388.66653 5.9127792e-05 5.6840426e-05 6.1177576e-05 5.9365375e-05 -388.66653 0 1256500 -388.66653 -388.66653 2.2423832e-05 9.2843851e-05 -3.7227682e-05 1.1655328e-05 -388.66653 0 1256600 -388.66653 -388.66653 -1.3039213e-08 6.3065588e-08 -1.4164595e-07 3.9462722e-08 -388.66653 0 1256700 -388.66653 -388.66653 8.9263177e-10 5.6159883e-10 2.4438215e-09 -3.2752498e-10 -388.66653 0 1256749 -388.66653 -388.66653 -9.8682479e-10 2.8303523e-10 -3.0224207e-09 -2.2108895e-10 -388.66653 0 Loop time of 0.543357 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666442122 -388.666533992 -388.666533992 Force two-norm initial, final = 0.078737 5.8124e-12 Force max component initial, final = 0.060328 3.60896e-12 Final line search alpha, max atom move = 1 3.60896e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45974 | 0.45974 | 0.45974 | 0.0 | 84.61 Neigh | 0.013827 | 0.013827 | 0.013827 | 0.0 | 2.54 Comm | 0.016899 | 0.016899 | 0.016899 | 0.0 | 3.11 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.12 Other | | 0.05204 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256749 -388.67339 -388.67339 -156.84975 -196.63787 -80.470818 -193.44055 -388.67339 0 1256800 -388.67481 -388.67481 -4.2064376 -15.503638 -13.665091 16.549416 -388.67481 0 1256900 -388.67509 -388.67509 -4.6230789 -1.0792289 -8.8642745 -3.9257334 -388.67509 0 1257000 -388.6751 -388.6751 -4.5160999 -9.6716631 -2.2719061 -1.6047307 -388.6751 0 1257100 -388.67511 -388.67511 -2.5033773 -2.2400346 -2.7290025 -2.5410949 -388.67511 0 1257200 -388.67512 -388.67512 0.43984245 0.4863788 0.42742825 0.4057203 -388.67512 0 1257300 -388.67512 -388.67512 -0.11779157 -0.10697225 -0.115025 -0.13137746 -388.67512 0 1257400 -388.67512 -388.67512 -0.42510353 -0.27479228 -0.75446482 -0.24605349 -388.67512 0 1257500 -388.67512 -388.67512 -0.012842292 -0.013758392 -0.11955288 0.094784396 -388.67512 0 1257600 -388.67512 -388.67512 -0.047943638 -0.065694929 -0.0074381285 -0.070697856 -388.67512 0 1257700 -388.67512 -388.67512 0.0069579958 0.0087733366 0.0032202465 0.0088804043 -388.67512 0 1257754 -388.67512 -388.67512 0.0073580577 0.0079874787 0.0083518991 0.0057347953 -388.67512 0 Loop time of 0.654833 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 = -388.673386108 -388.675118086 -388.675118086 Force two-norm initial, final = 0.349282 1.74062e-05 Force max component initial, final = 0.234801 9.96507e-06 Final line search alpha, max atom move = 1 9.96507e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53719 | 0.53719 | 0.53719 | 0.0 | 82.04 Neigh | 0.035369 | 0.035369 | 0.035369 | 0.0 | 5.40 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 3.19 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06037 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 1257754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257754 -388.69807 -388.69807 -241.64847 -330.4184 -86.522139 -308.00487 -388.69807 0 1257800 -388.70113 -388.70113 -4.0754928 -1.2711084 -0.28398619 -10.671384 -388.70113 0 1257900 -388.70162 -388.70162 0.81065676 0.67289279 2.3624585 -0.60338095 -388.70162 0 1258000 -388.70163 -388.70163 -0.29728855 -0.42958265 0.79990133 -1.2621843 -388.70163 0 1258100 -388.70163 -388.70163 -0.86948713 -0.59514933 -0.18359879 -1.8297133 -388.70163 0 1258200 -388.70163 -388.70163 0.12489693 -0.1925936 0.78896295 -0.22167857 -388.70163 0 1258300 -388.70163 -388.70163 0.0078111924 0.077261896 -0.05827763 0.004449311 -388.70163 0 1258400 -388.70163 -388.70163 0.00021614518 -0.00036510461 0.00051335919 0.00050018097 -388.70163 0 1258420 -388.70163 -388.70163 0.0012139901 0.0017353867 0.00068517894 0.0012214048 -388.70163 0 Loop time of 0.423001 on 1 procs for 666 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698067664 -388.701629181 -388.701629181 Force two-norm initial, final = 0.560399 2.75279e-06 Force max component initial, final = 0.394308 2.06995e-06 Final line search alpha, max atom move = 1 2.06995e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35091 | 0.35091 | 0.35091 | 0.0 | 82.96 Neigh | 0.018967 | 0.018967 | 0.018967 | 0.0 | 4.48 Comm | 0.013287 | 0.013287 | 0.013287 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.13 Other | | 0.03918 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258420 -388.74213 -388.74213 -213.06944 -203.23346 -79.419577 -356.55529 -388.74213 0 1258500 -388.74554 -388.74554 11.760035 12.096113 11.581907 11.602084 -388.74554 0 1258600 -388.74563 -388.74563 -0.99675815 -1.3588207 -0.35240665 -1.2790471 -388.74563 0 1258700 -388.74563 -388.74563 -1.867639 -0.43135099 -3.6246558 -1.5469103 -388.74563 0 1258800 -388.74563 -388.74563 0.087195986 1.6637243 -0.93348689 -0.46864944 -388.74563 0 1258900 -388.74563 -388.74563 0.15951845 0.21691997 0.13511222 0.12652316 -388.74563 0 1259000 -388.74563 -388.74563 -0.058749816 0.089988846 -0.12497881 -0.14125948 -388.74563 0 1259100 -388.74563 -388.74563 -0.00049382851 0.05604449 -0.053586722 -0.0039392535 -388.74563 0 1259200 -388.74563 -388.74563 -0.0023792913 -0.0051745296 -0.0021959849 0.0002326405 -388.74563 0 1259300 -388.74563 -388.74563 -9.6129272e-06 -1.0872637e-05 1.4198627e-06 -1.9386008e-05 -388.74563 0 1259400 -388.74563 -388.74563 1.1512936e-06 6.1754185e-06 5.2755905e-07 -3.2490967e-06 -388.74563 0 1259453 -388.74563 -388.74563 -7.5093479e-07 -2.4005785e-06 -4.9555428e-07 6.433284e-07 -388.74563 0 Loop time of 0.656908 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.74212943 -388.745632182 -388.745632182 Force two-norm initial, final = 0.51807 3.08078e-09 Force max component initial, final = 0.425201 2.86149e-09 Final line search alpha, max atom move = 1 2.86149e-09 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55526 | 0.55526 | 0.55526 | 0.0 | 84.53 Neigh | 0.019245 | 0.019245 | 0.019245 | 0.0 | 2.93 Comm | 0.020146 | 0.020146 | 0.020146 | 0.0 | 3.07 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.13 Other | | 0.06124 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1259453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259453 -388.8001 -388.8001 -196.14233 -129.14957 -65.822353 -393.45505 -388.8001 0 1259500 -388.80356 -388.80356 8.3803617 6.8877897 9.1878043 9.0654912 -388.80356 0 1259600 -388.80378 -388.80378 0.10121771 -1.0854742 0.8979284 0.49119895 -388.80378 0 1259700 -388.80378 -388.80378 0.17858825 0.20970575 0.12667849 0.1993805 -388.80378 0 1259800 -388.80378 -388.80378 -0.14891077 -0.18770067 -0.2070517 -0.051979931 -388.80378 0 1259900 -388.80378 -388.80378 0.072683381 0.091169992 0.044119227 0.082760924 -388.80378 0 1259939 -388.80378 -388.80378 -0.015713999 -0.018017649 -0.01332505 -0.015799299 -388.80378 0 Loop time of 0.33842 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 = -388.800099997 -388.803784883 -388.803784883 Force two-norm initial, final = 0.525684 3.26903e-05 Force max component initial, final = 0.468957 2.14658e-05 Final line search alpha, max atom move = 1 2.14658e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 81.73 Neigh | 0.018991 | 0.018991 | 0.018991 | 0.0 | 5.61 Comm | 0.010767 | 0.010767 | 0.010767 | 0.0 | 3.18 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.03154 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1259939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259939 -388.86996 -388.86996 -211.79435 -124.88032 -58.027503 -452.47522 -388.86996 0 1260000 -388.87423 -388.87423 -9.6579622 -0.23980803 -10.451405 -18.282674 -388.87423 0 1260100 -388.87438 -388.87438 1.3924695 4.1614052 3.4236803 -3.4076769 -388.87438 0 1260200 -388.87438 -388.87438 0.27739745 0.0024445356 0.36785821 0.46188961 -388.87438 0 1260300 -388.87438 -388.87438 -0.15608668 0.032701176 -0.3461437 -0.15481753 -388.87438 0 1260400 -388.87438 -388.87438 0.0032870333 0.0040952343 0.0027634027 0.003002463 -388.87438 0 1260500 -388.87438 -388.87438 0.0002190839 0.00027155592 0.00018343034 0.00020226545 -388.87438 0 1260506 -388.87438 -388.87438 6.340286e-05 6.9543326e-05 4.641902e-05 7.4246235e-05 -388.87438 0 Loop time of 0.390611 on 1 procs for 567 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 = -388.86996084 -388.874380423 -388.874380423 Force two-norm initial, final = 0.595037 1.36857e-07 Force max component initial, final = 0.539056 8.84576e-08 Final line search alpha, max atom move = 1 8.84576e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31624 | 0.31624 | 0.31624 | 0.0 | 80.96 Neigh | 0.025037 | 0.025037 | 0.025037 | 0.0 | 6.41 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 3.24 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.13 Other | | 0.03606 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1260506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260506 -388.95382 -388.95382 -314.95658 -301.10761 -92.494578 -551.26756 -388.95382 0 1260600 -388.95975 -388.95975 -18.095913 -23.074066 -22.48341 -8.7302633 -388.95975 0 1260700 -388.9598 -388.9598 -2.06142 -0.54516187 -3.3932348 -2.2458632 -388.9598 0 1260800 -388.9598 -388.9598 -0.9857702 -0.46522528 -0.897063 -1.5950223 -388.9598 0 1260900 -388.95981 -388.95981 -0.4802054 0.24980591 0.62382697 -2.3142491 -388.95981 0 1261000 -388.95981 -388.95981 0.067236399 0.0020637471 0.067295707 0.13234974 -388.95981 0 1261100 -388.95981 -388.95981 0.004710599 0.021058367 0.035107808 -0.042034378 -388.95981 0 1261200 -388.95981 -388.95981 0.073147137 0.034240104 0.097259214 0.087942093 -388.95981 0 1261300 -388.95981 -388.95981 -0.0008969995 -0.00087689719 -0.00098049423 -0.00083360709 -388.95981 0 1261400 -388.95981 -388.95981 3.5859746e-05 0.00010273877 6.2256723e-05 -5.7416258e-05 -388.95981 0 1261466 -388.95981 -388.95981 1.0901669e-05 1.1987309e-05 1.0461467e-05 1.0256231e-05 -388.95981 0 Loop time of 0.621829 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 = -388.953824963 -388.959806097 -388.959806097 Force two-norm initial, final = 0.791443 2.25799e-08 Force max component initial, final = 0.656447 1.4269e-08 Final line search alpha, max atom move = 1 1.4269e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51688 | 0.51688 | 0.51688 | 0.0 | 83.12 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 4.30 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 3.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.12 Other | | 0.05768 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261466 -389.0526 -389.0526 -343.50523 -215.10802 -43.154736 -772.25294 -389.0526 0 1261500 -389.06058 -389.06058 55.874934 -64.620237 41.27976 190.96528 -389.06058 0 1261600 -389.06162 -389.06162 5.2797267 11.044592 -0.10335624 4.8979443 -389.06162 0 1261700 -389.06172 -389.06172 -0.47478506 -0.40735577 0.12386281 -1.1408622 -389.06172 0 1261800 -389.06172 -389.06172 -0.088430044 0.084408051 -0.10262077 -0.24707741 -389.06172 0 1261900 -389.06172 -389.06172 -0.0058652121 0.024319676 0.0057383232 -0.047653635 -389.06172 0 1262000 -389.06172 -389.06172 -0.0027479185 -0.0027412887 -0.0026389186 -0.0028635482 -389.06172 0 1262100 -389.06172 -389.06172 -0.0014514841 -0.00093798501 -0.0017478402 -0.001668627 -389.06172 0 1262200 -389.06172 -389.06172 -6.8898994e-06 -9.1810162e-07 -6.3960524e-06 -1.3355544e-05 -389.06172 0 1262258 -389.06172 -389.06172 -2.0101369e-08 -9.6048483e-08 -6.2555196e-08 9.8299573e-08 -389.06172 0 Loop time of 0.570779 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052595806 -389.061724116 -389.061724116 Force two-norm initial, final = 0.989043 3.19425e-10 Force max component initial, final = 0.919059 1.17012e-10 Final line search alpha, max atom move = 1 1.17012e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45245 | 0.45245 | 0.45245 | 0.0 | 79.27 Neigh | 0.046324 | 0.046324 | 0.046324 | 0.0 | 8.12 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 3.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.13 Other | | 0.05228 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 133 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262258 -389.16657 -389.16657 -326.65096 -135.54737 -67.82175 -776.58376 -389.16657 0 1262300 -389.17419 -389.17419 -11.024334 -4.1215622 6.7402113 -35.691652 -389.17419 0 1262400 -389.17464 -389.17464 8.8793399 12.50543 6.1985484 7.9340409 -389.17464 0 1262500 -389.17466 -389.17466 0.047750346 0.55179952 -1.0458995 0.63735105 -389.17466 0 1262600 -389.17466 -389.17466 0.10324573 0.10550983 0.12595337 0.078273994 -389.17466 0 1262700 -389.17466 -389.17466 0.096222686 0.0760008 0.11601374 0.096653521 -389.17466 0 1262800 -389.17466 -389.17466 0.0075075809 0.0056879466 0.010730611 0.0061041855 -389.17466 0 1262900 -389.17466 -389.17466 1.2210669e-05 1.1949963e-05 1.0180858e-05 1.4501186e-05 -389.17466 0 1263000 -389.17466 -389.17466 1.2058041e-07 6.4100551e-06 -1.9623435e-06 -4.0859703e-06 -389.17466 0 1263099 -389.17466 -389.17466 -1.7848381e-09 -1.7953115e-09 -1.8983909e-09 -1.6608118e-09 -389.17466 0 Loop time of 0.569215 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16657 -389.174661168 -389.174661168 Force two-norm initial, final = 0.980141 5.16914e-12 Force max component initial, final = 0.92352 2.25604e-12 Final line search alpha, max atom move = 1 2.25604e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45812 | 0.45812 | 0.45812 | 0.0 | 80.48 Neigh | 0.041317 | 0.041317 | 0.041317 | 0.0 | 7.26 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 3.23 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.05054 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 130 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 : 1263099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263099 -389.2771 -389.2771 -317.06041 -151.1595 -100.73499 -699.28675 -389.2771 0 1263100 -389.27733 -389.27733 156.95115 256.56076 283.10412 -68.811433 -389.27733 0 1263200 -389.28389 -389.28389 4.7813226 -23.994156 27.021113 11.31701 -389.28389 0 1263300 -389.28394 -389.28394 -1.317877 -0.74017395 -2.0580108 -1.1554462 -389.28394 0 1263400 -389.28394 -389.28394 0.45694488 0.74771485 0.7062765 -0.083156707 -389.28394 0 1263500 -389.28394 -389.28394 0.0013383542 -0.013813822 0.00051146321 0.017317422 -389.28394 0 1263600 -389.28394 -389.28394 -0.010322526 -0.0015929315 -0.031117015 0.0017423683 -389.28394 0 1263700 -389.28394 -389.28394 -0.0011167422 -0.0010073846 -0.0010737878 -0.0012690542 -389.28394 0 1263800 -389.28394 -389.28394 0.00016791684 0.0009866528 0.00014876734 -0.00063166961 -389.28394 0 1263900 -389.28394 -389.28394 4.3746194e-07 -1.8544179e-05 1.0650739e-06 1.8791491e-05 -389.28394 0 1264000 -389.28394 -389.28394 2.712393e-08 2.8420852e-08 3.585584e-08 1.7095096e-08 -389.28394 0 1264100 -389.28394 -389.28394 3.6393293e-09 3.2057051e-09 6.071919e-09 1.6403638e-09 -389.28394 0 1264183 -389.28394 -389.28394 1.6318171e-09 3.7717476e-10 2.131705e-09 2.3865715e-09 -389.28394 0 Loop time of 0.704443 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 = -389.277095946 -389.283943568 -389.283943568 Force two-norm initial, final = 0.902211 4.39067e-12 Force max component initial, final = 0.831148 2.83712e-12 Final line search alpha, max atom move = 1 2.83712e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59345 | 0.59345 | 0.59345 | 0.0 | 84.24 Neigh | 0.022918 | 0.022918 | 0.022918 | 0.0 | 3.25 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 3.08 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06533 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1264183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264183 -389.37226 -389.37226 -236.58464 -113.10123 -73.149435 -523.50327 -389.37226 0 1264200 -389.37635 -389.37635 -28.998664 -30.349551 -29.671798 -26.974643 -389.37635 0 1264300 -389.37683 -389.37683 -2.0792696 -0.3589102 -3.554047 -2.3248517 -389.37683 0 1264400 -389.37683 -389.37683 -0.1630376 -0.29185184 0.54531915 -0.74258012 -389.37683 0 1264500 -389.37683 -389.37683 0.13632857 0.13794859 0.10419936 0.16683775 -389.37683 0 1264600 -389.37683 -389.37683 0.002061031 0.0056613485 0.0033359621 -0.0028142175 -389.37683 0 1264700 -389.37683 -389.37683 7.1185217e-05 0.00031926604 -0.0020193119 0.0019136015 -389.37683 0 1264800 -389.37683 -389.37683 4.466402e-05 -2.9005476e-05 0.00013131965 3.1677888e-05 -389.37683 0 1264900 -389.37683 -389.37683 1.8511989e-06 3.6184601e-07 3.8633714e-06 1.3283794e-06 -389.37683 0 1265000 -389.37683 -389.37683 -4.2971069e-09 -6.1031433e-09 1.5997678e-08 -2.2785855e-08 -389.37683 0 1265009 -389.37683 -389.37683 7.356711e-09 5.2910024e-09 7.7198239e-09 9.0593067e-09 -389.37683 0 Loop time of 0.55833 on 1 procs for 826 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37226375 -389.376834483 -389.376834483 Force two-norm initial, final = 0.684276 1.93955e-11 Force max component initial, final = 0.621944 1.07644e-11 Final line search alpha, max atom move = 1 1.07644e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46217 | 0.46217 | 0.46217 | 0.0 | 82.78 Neigh | 0.026277 | 0.026277 | 0.026277 | 0.0 | 4.71 Comm | 0.017327 | 0.017327 | 0.017327 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.12 Other | | 0.05173 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1265009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265009 -389.44304 -389.44304 -174.56958 -53.367543 -116.63928 -353.70193 -389.44304 0 1265100 -389.44573 -389.44573 -13.729076 -15.089787 -16.571959 -9.5254823 -389.44573 0 1265200 -389.44576 -389.44576 1.5494563 1.66233 2.0672865 0.91875252 -389.44576 0 1265300 -389.44576 -389.44576 -0.47635816 0.24911061 -0.46644317 -1.2117419 -389.44576 0 1265400 -389.44576 -389.44576 -0.08259035 -0.12291267 -0.073837164 -0.051021218 -389.44576 0 1265467 -389.44576 -389.44576 0.00071368187 0.019462863 -0.022617626 0.0052958088 -389.44576 0 Loop time of 0.302363 on 1 procs for 458 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 = -389.443037314 -389.445757528 -389.445757528 Force two-norm initial, final = 0.482587 3.60653e-05 Force max component initial, final = 0.420076 2.68571e-05 Final line search alpha, max atom move = 1 2.68571e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24719 | 0.24719 | 0.24719 | 0.0 | 81.75 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 6.05 Comm | 0.0095019 | 0.0095019 | 0.0095019 | 0.0 | 3.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.12 Other | | 0.02696 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1265467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265467 -389.48456 -389.48456 -103.28767 -2.3273972 -123.64821 -183.88739 -389.48456 0 1265500 -389.48546 -389.48546 6.3605017 6.8752643 6.0698338 6.136407 -389.48546 0 1265600 -389.48549 -389.48549 -0.067317345 -0.0071044586 -0.1142619 -0.08058568 -389.48549 0 1265700 -389.48549 -389.48549 0.015520607 0.068635922 -0.17815026 0.15607616 -389.48549 0 1265800 -389.48549 -389.48549 -0.0042089028 -0.071437382 -0.0053741529 0.064184827 -389.48549 0 1265900 -389.48549 -389.48549 -0.006103912 0.019554771 0.013292675 -0.051159182 -389.48549 0 1265992 -389.48549 -389.48549 -9.9521543e-05 7.2940751e-05 2.0657662e-05 -0.00039216304 -389.48549 0 Loop time of 0.335791 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 = -389.484558685 -389.485494861 -389.485494861 Force two-norm initial, final = 0.285188 1.19302e-06 Force max component initial, final = 0.218336 4.65623e-07 Final line search alpha, max atom move = 1 4.65623e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28471 | 0.28471 | 0.28471 | 0.0 | 84.79 Neigh | 0.0092239 | 0.0092239 | 0.0092239 | 0.0 | 2.75 Comm | 0.01012 | 0.01012 | 0.01012 | 0.0 | 3.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.13 Other | | 0.03121 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1265992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265992 -389.49338 -389.49338 -31.144173 40.69701 -80.626126 -53.503402 -389.49338 0 1266000 -389.49339 -389.49339 1.3330941 0.36063036 2.7610338 0.87761812 -389.49339 0 1266100 -389.4934 -389.4934 0.10849861 -0.22232893 0.25323624 0.29458853 -389.4934 0 1266200 -389.4934 -389.4934 -0.0048267829 -0.011635564 0.002571341 -0.0054161259 -389.4934 0 1266300 -389.4934 -389.4934 -0.00054355513 -0.0023668244 -0.0017822634 0.0025184224 -389.4934 0 1266314 -389.4934 -389.4934 -0.0017837699 -0.017063693 -0.0028996176 0.014612001 -389.4934 0 Loop time of 0.208514 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493377209 -389.493399577 -389.493399577 Force two-norm initial, final = 0.124933 2.76705e-05 Force max component initial, final = 0.0957166 2.02546e-05 Final line search alpha, max atom move = 1 2.02546e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17909 | 0.17909 | 0.17909 | 0.0 | 85.89 Neigh | 0.003262 | 0.003262 | 0.003262 | 0.0 | 1.56 Comm | 0.0061843 | 0.0061843 | 0.0061843 | 0.0 | 2.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.12 Other | | 0.01965 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1266314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266314 -389.46841 -389.46841 33.646696 75.558255 -40.304135 65.685969 -389.46841 0 1266400 -389.46902 -389.46902 -2.1236732 -3.351001 -1.652021 -1.3679976 -389.46902 0 1266500 -389.46902 -389.46902 -1.1312581 -2.2110879 -0.38447196 -0.79821429 -389.46902 0 1266600 -389.46902 -389.46902 -0.99757189 -0.9441783 -1.518308 -0.53022941 -389.46902 0 1266700 -389.46902 -389.46902 -0.0038632577 -0.007450252 0.0058060524 -0.0099455734 -389.46902 0 1266800 -389.46902 -389.46902 -0.049766268 -0.071914886 -0.077776708 0.00039278919 -389.46902 0 1266882 -389.46902 -389.46902 -0.0015835926 0.0026738482 -0.0015472221 -0.0058774038 -389.46902 0 Loop time of 0.551401 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468410222 -389.469021929 -389.469021929 Force two-norm initial, final = 0.164917 1.18277e-05 Force max component initial, final = 0.089696 6.97719e-06 Final line search alpha, max atom move = 1 6.97719e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49417 | 0.49417 | 0.49417 | 0.0 | 89.62 Neigh | 0.0065808 | 0.0065808 | 0.0065808 | 0.0 | 1.19 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 2.14 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.03823 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1266882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266882 -389.41673 -389.41673 117.07507 58.339871 31.804162 261.08118 -389.41673 0 1266900 -389.41827 -389.41827 13.456759 28.985946 24.009833 -12.625502 -389.41827 0 1267000 -389.41839 -389.41839 0.23262473 0.75833248 -0.70529887 0.6448406 -389.41839 0 1267100 -389.41839 -389.41839 -0.17997259 -0.18239907 -0.234257 -0.12326169 -389.41839 0 1267200 -389.41839 -389.41839 -0.012924067 -0.017560862 -0.01886992 -0.0023414195 -389.41839 0 1267300 -389.41839 -389.41839 0.0024299808 0.00080193782 -0.0052988743 0.011786879 -389.41839 0 1267400 -389.41839 -389.41839 0.00053830218 0.002090823 0.00062742858 -0.0011033451 -389.41839 0 1267451 -389.41839 -389.41839 0.00015713051 0.00024649978 1.255696e-05 0.00021233478 -389.41839 0 Loop time of 0.368874 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 = -389.416727106 -389.418387622 -389.418387622 Force two-norm initial, final = 0.358102 3.87966e-07 Force max component initial, final = 0.309947 2.92696e-07 Final line search alpha, max atom move = 1 2.92696e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31222 | 0.31222 | 0.31222 | 0.0 | 84.64 Neigh | 0.009989 | 0.009989 | 0.009989 | 0.0 | 2.71 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.08 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.03479 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1267451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267451 -389.34642 -389.34642 169.91017 30.441546 78.878809 400.41015 -389.34642 0 1267500 -389.349 -389.349 -5.4667056 -9.3431657 -12.244453 5.1875014 -389.349 0 1267600 -389.34909 -389.34909 -1.3659365 -2.6771591 -0.56543563 -0.85521476 -389.34909 0 1267700 -389.34909 -389.34909 -1.1582077 -1.7047801 -1.3348958 -0.43494733 -389.34909 0 1267800 -389.34909 -389.34909 -0.0024839225 0.0021051912 -0.010992935 0.0014359757 -389.34909 0 1267900 -389.34909 -389.34909 -1.4401486e-05 0.00064596341 0.00019299349 -0.00088216136 -389.34909 0 1268000 -389.34909 -389.34909 -8.3530164e-05 0.00092034731 0.00013728431 -0.0013082221 -389.34909 0 1268029 -389.34909 -389.34909 -0.00028262392 -0.000451803 -0.00032617645 -6.9892325e-05 -389.34909 0 Loop time of 0.400738 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346423717 -389.349093731 -389.349093731 Force two-norm initial, final = 0.524333 6.69689e-07 Force max component initial, final = 0.475431 5.36636e-07 Final line search alpha, max atom move = 1 5.36636e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32985 | 0.32985 | 0.32985 | 0.0 | 82.31 Neigh | 0.019853 | 0.019853 | 0.019853 | 0.0 | 4.95 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 3.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.14 Other | | 0.03754 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1268029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268029 -389.26686 -389.26686 205.2902 22.870614 103.41887 489.58111 -389.26686 0 1268100 -389.27025 -389.27025 2.9709932 3.0489855 3.0257788 2.8382152 -389.27025 0 1268200 -389.27028 -389.27028 1.2222683 1.191822 2.3675737 0.1074092 -389.27028 0 1268300 -389.27029 -389.27029 1.4890696 -0.10534564 1.5863618 2.9861928 -389.27029 0 1268400 -389.27029 -389.27029 -0.3073721 2.5811567 -2.1763191 -1.3269539 -389.27029 0 1268500 -389.27029 -389.27029 -0.015925741 0.0010475803 -0.0017830046 -0.047041799 -389.27029 0 1268600 -389.27029 -389.27029 0.00040543727 0.0022476495 0.0014384886 -0.0024698263 -389.27029 0 1268700 -389.27029 -389.27029 -0.00029097499 -0.00034681536 -0.00036396962 -0.00016213998 -389.27029 0 1268800 -389.27029 -389.27029 2.9088571e-06 3.6338401e-06 7.204496e-06 -2.1117649e-06 -389.27029 0 1268900 -389.27029 -389.27029 -3.2788109e-08 6.1551517e-08 -1.2636963e-07 -3.3546212e-08 -389.27029 0 1268931 -389.27029 -389.27029 3.140849e-08 4.3436688e-08 2.3370434e-08 2.7418349e-08 -389.27029 0 Loop time of 0.59523 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 = -389.266860689 -389.270287573 -389.270287573 Force two-norm initial, final = 0.632781 6.99096e-11 Force max component initial, final = 0.581446 5.16085e-11 Final line search alpha, max atom move = 1 5.16085e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49241 | 0.49241 | 0.49241 | 0.0 | 82.73 Neigh | 0.028612 | 0.028612 | 0.028612 | 0.0 | 4.81 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 3.15 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.05458 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268931 -389.18802 -389.18802 208.02471 26.529307 103.77788 493.76695 -389.18802 0 1269000 -389.19125 -389.19125 -14.225399 -14.991586 -15.876653 -11.807958 -389.19125 0 1269100 -389.19129 -389.19129 2.0147459 1.5643243 2.3066911 2.1732225 -389.19129 0 1269200 -389.19129 -389.19129 -0.24307698 -0.35035186 -0.035862547 -0.34301654 -389.19129 0 1269300 -389.19129 -389.19129 -1.1161868 -1.8272868 -0.71346366 -0.80780988 -389.19129 0 1269400 -389.19129 -389.19129 0.022540879 0.042202133 -0.057294888 0.082715392 -389.19129 0 1269500 -389.19129 -389.19129 -3.9832585e-05 0.00034788815 -0.0001755113 -0.00029187461 -389.19129 0 1269563 -389.19129 -389.19129 1.0335151e-05 1.2176487e-05 1.12524e-05 7.5765647e-06 -389.19129 0 Loop time of 0.442156 on 1 procs for 632 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 = -389.188017211 -389.191293905 -389.191293905 Force two-norm initial, final = 0.634802 3.65771e-08 Force max component initial, final = 0.586594 1.44713e-08 Final line search alpha, max atom move = 1 1.44713e-08 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36633 | 0.36633 | 0.36633 | 0.0 | 82.85 Neigh | 0.020122 | 0.020122 | 0.020122 | 0.0 | 4.55 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 3.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.04123 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269563 -389.11661 -389.11661 198.82087 60.223077 85.780912 450.45861 -389.11661 0 1269600 -389.11916 -389.11916 -5.8977441 4.9420927 -16.798279 -5.8370456 -389.11916 0 1269700 -389.1193 -389.1193 3.395464 6.5015377 1.5032449 2.1816094 -389.1193 0 1269800 -389.1193 -389.1193 0.1516116 -0.26181744 0.20534411 0.51130812 -389.1193 0 1269900 -389.1193 -389.1193 0.22812904 0.25096963 0.13952302 0.29389447 -389.1193 0 1270000 -389.1193 -389.1193 -0.019459055 -0.016925087 -0.020334626 -0.021117453 -389.1193 0 1270100 -389.1193 -389.1193 -0.009239153 -0.026989632 0.016295881 -0.017023709 -389.1193 0 1270200 -389.1193 -389.1193 -0.0036731377 -0.0033691173 -0.0042366025 -0.0034136934 -389.1193 0 1270300 -389.1193 -389.1193 0.0023308261 0.0043576582 0.00076691616 0.0018679039 -389.1193 0 1270400 -389.1193 -389.1193 -2.6943914e-06 -2.8936005e-05 -7.5616892e-06 2.841452e-05 -389.1193 0 1270500 -389.1193 -389.1193 5.5502827e-09 1.1918232e-08 1.0101502e-09 3.7224655e-09 -389.1193 0 1270589 -389.1193 -389.1193 1.011268e-09 1.70002e-09 3.4881282e-09 -2.1543442e-09 -389.1193 0 Loop time of 0.670973 on 1 procs for 1026 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116610833 -389.119298073 -389.119298073 Force two-norm initial, final = 0.579182 6.15581e-12 Force max component initial, final = 0.535314 4.14679e-12 Final line search alpha, max atom move = 1 4.14679e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56816 | 0.56816 | 0.56816 | 0.0 | 84.68 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.83 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 3.02 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.13 Other | | 0.06255 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1270589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270589 -389.05765 -389.05765 197.06407 108.92862 71.836791 410.42681 -389.05765 0 1270600 -389.05932 -389.05932 -178.1063 -226.20577 -247.34052 -60.772616 -389.05932 0 1270700 -389.05984 -389.05984 -0.36176238 -1.0835117 -0.32487834 0.32310291 -389.05984 0 1270800 -389.05985 -389.05985 0.59743267 0.63844296 0.43819106 0.715664 -389.05985 0 1270900 -389.05985 -389.05985 0.56401281 0.77890305 0.24966458 0.66347082 -389.05985 0 1271000 -389.05985 -389.05985 -0.15631266 0.19425922 -0.17480971 -0.48838749 -389.05985 0 1271100 -389.05985 -389.05985 -0.010657022 -0.12888147 0.14090536 -0.043994959 -389.05985 0 1271200 -389.05985 -389.05985 0.016543774 0.010158585 0.0081321711 0.031340566 -389.05985 0 Loop time of 0.41229 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057650495 -389.059853978 -389.059853978 Force two-norm initial, final = 0.535186 5.076e-05 Force max component initial, final = 0.487895 3.72549e-05 Final line search alpha, max atom move = 1 3.72549e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33382 | 0.33382 | 0.33382 | 0.0 | 80.97 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 6.78 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 3.19 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.13 Other | | 0.03673 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271200 -389.01233 -389.01233 62.839677 -95.453376 4.756583 279.21582 -389.01233 0 1271300 -389.01331 -389.01331 0.088748357 -0.47702321 0.023212729 0.72005556 -389.01331 0 1271400 -389.01332 -389.01332 -0.36095046 -0.050374939 -0.72967164 -0.30280481 -389.01332 0 1271500 -389.01332 -389.01332 -0.34051248 -0.32905376 -0.36999274 -0.32249094 -389.01332 0 1271600 -389.01332 -389.01332 0.11110607 0.12188514 0.10431197 0.10712109 -389.01332 0 1271700 -389.01332 -389.01332 0.024895864 0.011689216 0.038046028 0.024952348 -389.01332 0 1271800 -389.01332 -389.01332 0.0041379719 0.0033144806 0.0057654421 0.003333993 -389.01332 0 1271900 -389.01332 -389.01332 0.00017791338 -0.00091168061 0.0011873745 0.00025804626 -389.01332 0 1272000 -389.01332 -389.01332 4.2678855e-07 3.5885357e-05 -3.8391834e-05 3.7868432e-06 -389.01332 0 1272100 -389.01332 -389.01332 2.698516e-08 1.9163798e-08 3.604452e-08 2.5747162e-08 -389.01332 0 1272129 -389.01332 -389.01332 1.3766559e-09 3.2531727e-09 2.8316159e-09 -1.9548208e-09 -389.01332 0 Loop time of 0.613304 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012325638 -389.013319486 -389.013319486 Force two-norm initial, final = 0.365086 6.35433e-12 Force max component initial, final = 0.33203 3.86958e-12 Final line search alpha, max atom move = 1 3.86958e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51879 | 0.51879 | 0.51879 | 0.0 | 84.59 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 2.87 Comm | 0.018704 | 0.018704 | 0.018704 | 0.0 | 3.05 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.12 Other | | 0.05729 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1272129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272129 -388.97788 -388.97788 107.70851 45.161387 5.4137001 272.55045 -388.97788 0 1272200 -388.97873 -388.97873 -0.97866913 0.097438629 -2.1956978 -0.83774818 -388.97873 0 1272300 -388.97875 -388.97875 2.9600724 4.4196332 1.6211506 2.8394335 -388.97875 0 1272400 -388.97875 -388.97875 -0.0055006434 -0.16199677 0.49636943 -0.35087459 -388.97875 0 1272500 -388.97875 -388.97875 0.011123377 0.035307801 0.031891592 -0.033829263 -388.97875 0 1272600 -388.97875 -388.97875 0.00013641849 0.00019661269 -0.00050598383 0.00071862661 -388.97875 0 1272700 -388.97875 -388.97875 2.333896e-05 -6.2501908e-05 8.871543e-05 4.3803356e-05 -388.97875 0 1272800 -388.97875 -388.97875 -7.0313067e-06 -9.7908832e-05 0.00010651657 -2.9701654e-05 -388.97875 0 1272900 -388.97875 -388.97875 -1.790233e-06 -1.7080841e-06 -2.006304e-06 -1.6563109e-06 -388.97875 0 1272930 -388.97875 -388.97875 -1.564422e-07 -7.9614777e-07 1.005072e-06 -6.7825087e-07 -388.97875 0 Loop time of 0.553311 on 1 procs for 801 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 = -388.977878867 -388.97875255 -388.97875255 Force two-norm initial, final = 0.340253 1.74347e-09 Force max component initial, final = 0.324152 1.19577e-09 Final line search alpha, max atom move = 1 1.19577e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.463 | 0.463 | 0.463 | 0.0 | 83.68 Neigh | 0.019911 | 0.019911 | 0.019911 | 0.0 | 3.60 Comm | 0.016928 | 0.016928 | 0.016928 | 0.0 | 3.06 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.0526 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1272930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272930 -388.95856 -388.95856 175.47914 222.63496 20.113716 283.68876 -388.95856 0 1273000 -388.95941 -388.95941 -3.9438918 -1.7867859 0.21951593 -10.264405 -388.95941 0 1273100 -388.95946 -388.95946 -6.5811819 -4.536182 -9.5142832 -5.6930805 -388.95946 0 1273200 -388.95947 -388.95947 -0.042177528 -0.0040064198 -0.75128072 0.62875456 -388.95947 0 1273300 -388.95947 -388.95947 -0.15408303 -0.28744084 -0.026578122 -0.14823014 -388.95947 0 1273400 -388.95947 -388.95947 -0.1292453 -0.41459592 0.055347402 -0.028487378 -388.95947 0 1273500 -388.95947 -388.95947 -0.098587234 -0.10018468 -0.2368287 0.041251679 -388.95947 0 1273600 -388.95947 -388.95947 -0.10120899 -0.15373158 -0.10474267 -0.04515272 -388.95947 0 1273700 -388.95947 -388.95947 -0.0077797012 -0.00070012088 -0.033858192 0.01121921 -388.95947 0 1273800 -388.95947 -388.95947 0.0010065338 0.0012215245 0.00082185731 0.00097621951 -388.95947 0 1273900 -388.95947 -388.95947 -8.5707001e-06 -5.4327362e-06 2.9185478e-06 -2.3197912e-05 -388.95947 0 1274000 -388.95947 -388.95947 4.8446967e-06 5.1978307e-06 4.7378495e-06 4.59841e-06 -388.95947 0 1274100 -388.95947 -388.95947 2.6883171e-09 -1.0839359e-09 6.3499305e-09 2.7989569e-09 -388.95947 0 1274174 -388.95947 -388.95947 -3.6429353e-09 -5.0143378e-09 -5.0314667e-09 -8.8300124e-10 -388.95947 0 Loop time of 0.803238 on 1 procs for 1244 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.958555007 -388.959466583 -388.959466583 Force two-norm initial, final = 0.436547 1.02002e-11 Force max component initial, final = 0.337471 5.98848e-12 Final line search alpha, max atom move = 1 5.98848e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67673 | 0.67673 | 0.67673 | 0.0 | 84.25 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 3.21 Comm | 0.024649 | 0.024649 | 0.024649 | 0.0 | 3.07 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.12 Other | | 0.07492 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274174 -388.95479 -388.95479 74.726428 34.683497 13.768294 175.72749 -388.95479 0 1274200 -388.95496 -388.95496 -1.5978412 -3.2294687 -5.5165643 3.9525094 -388.95496 0 1274300 -388.95502 -388.95502 3.5717091 7.7828488 3.4332949 -0.50101646 -388.95502 0 1274400 -388.95502 -388.95502 1.2705144 2.0382304 -0.51742182 2.2907345 -388.95502 0 1274500 -388.95503 -388.95503 1.5421861 2.0197171 3.0970524 -0.49021105 -388.95503 0 1274600 -388.95503 -388.95503 0.085581106 0.074409768 0.11336365 0.068969894 -388.95503 0 1274700 -388.95503 -388.95503 0.010874463 0.0062325527 0.014068146 0.01232269 -388.95503 0 1274747 -388.95503 -388.95503 -0.0027895321 0.002911305 -0.01280304 0.0015231384 -388.95503 0 Loop time of 0.367925 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954789198 -388.955030972 -388.955030972 Force two-norm initial, final = 0.215462 1.8295e-05 Force max component initial, final = 0.209111 1.52388e-05 Final line search alpha, max atom move = 1 1.52388e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30538 | 0.30538 | 0.30538 | 0.0 | 83.00 Neigh | 0.016273 | 0.016273 | 0.016273 | 0.0 | 4.42 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 3.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.13 Other | | 0.03408 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274747 -388.96222 -388.96222 -35.708779 -134.7284 -1.1257471 28.727811 -388.96222 0 1274800 -388.96231 -388.96231 0.84882783 2.4939148 -0.010591449 0.063160192 -388.96231 0 1274900 -388.96231 -388.96231 0.024176747 -0.0068954149 -0.0073901844 0.086815841 -388.96231 0 1275000 -388.96231 -388.96231 0.058341029 0.12596413 0.019713993 0.029344968 -388.96231 0 1275048 -388.96231 -388.96231 0.010162043 -0.017773588 0.029262236 0.01899748 -388.96231 0 Loop time of 0.178679 on 1 procs for 301 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 = -388.96221765 -388.962311202 -388.962311202 Force two-norm initial, final = 0.167833 5.40028e-05 Force max component initial, final = 0.160349 3.48237e-05 Final line search alpha, max atom move = 1 3.48237e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15386 | 0.15386 | 0.15386 | 0.0 | 86.11 Neigh | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 1.34 Comm | 0.0053289 | 0.0053289 | 0.0053289 | 0.0 | 2.98 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.14 Other | | 0.0168 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1275048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275048 -388.98365 -388.98365 -120.59012 -138.502 -22.070827 -201.19754 -388.98365 0 1275100 -388.98417 -388.98417 -1.0819557 -1.0240284 -4.4062859 2.1844473 -388.98417 0 1275200 -388.98419 -388.98419 0.65726673 0.13389632 2.8815243 -1.0436205 -388.98419 0 1275300 -388.98419 -388.98419 0.18149458 0.33499668 0.35754913 -0.14806208 -388.98419 0 1275400 -388.98419 -388.98419 0.039921889 0.12107928 0.036798679 -0.038112295 -388.98419 0 1275500 -388.98419 -388.98419 0.0011206367 0.0024175441 0.0032610032 -0.002316637 -388.98419 0 1275600 -388.98419 -388.98419 -0.00040623202 -0.00033134191 -0.00045860621 -0.00042874795 -388.98419 0 1275700 -388.98419 -388.98419 -6.4492466e-07 -9.8220195e-07 -1.2932481e-06 3.4067602e-07 -388.98419 0 1275800 -388.98419 -388.98419 8.7950535e-08 -1.2638109e-07 4.0425098e-07 -1.4018288e-08 -388.98419 0 1275900 -388.98419 -388.98419 -7.9961631e-08 -9.0095323e-08 -6.6741846e-08 -8.3047726e-08 -388.98419 0 1275923 -388.98419 -388.98419 -3.2922638e-09 2.5259264e-08 2.4063987e-09 -3.7542454e-08 -388.98419 0 Loop time of 0.520211 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 = -388.983650818 -388.984192997 -388.984192997 Force two-norm initial, final = 0.30078 5.46342e-11 Force max component initial, final = 0.239447 4.46775e-11 Final line search alpha, max atom move = 1 4.46775e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44533 | 0.44533 | 0.44533 | 0.0 | 85.61 Neigh | 0.010677 | 0.010677 | 0.010677 | 0.0 | 2.05 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 3.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.13 Other | | 0.04777 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 Neighbor list builds = 37 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 : 1275923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275923 -389.01715 -389.01715 -59.113904 22.133096 -9.9982197 -189.47659 -389.01715 0 1276000 -389.01768 -389.01768 -13.651651 -11.383323 -17.116461 -12.455171 -389.01768 0 1276100 -389.01769 -389.01769 -0.29467381 0.50866961 -0.75846981 -0.63422123 -389.01769 0 1276200 -389.01769 -389.01769 -0.023052515 0.10045771 -0.18619464 0.016579384 -389.01769 0 1276300 -389.01769 -389.01769 -0.002768976 -0.00076284387 0.01619374 -0.023737824 -389.01769 0 1276400 -389.01769 -389.01769 -0.0034497942 -0.0089318453 -0.011849757 0.01043222 -389.01769 0 1276500 -389.01769 -389.01769 -0.00050822942 -0.00044837158 -0.00059200644 -0.00048431024 -389.01769 0 1276600 -389.01769 -389.01769 1.6983642e-07 1.4034223e-06 1.0098158e-06 -1.9037288e-06 -389.01769 0 1276700 -389.01769 -389.01769 -2.0830243e-08 -4.7536554e-07 -3.8013803e-07 7.9301284e-07 -389.01769 0 1276787 -389.01769 -389.01769 -2.0738023e-10 6.0429727e-11 1.6472998e-09 -2.3298703e-09 -389.01769 0 Loop time of 0.516643 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017147019 -389.017689447 -389.017689447 Force two-norm initial, final = 0.239985 3.97692e-12 Force max component initial, final = 0.225456 2.7725e-12 Final line search alpha, max atom move = 1 2.7725e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43847 | 0.43847 | 0.43847 | 0.0 | 84.87 Neigh | 0.014793 | 0.014793 | 0.014793 | 0.0 | 2.86 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 3.03 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.04691 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1276787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276787 -389.05933 -389.05933 -105.17138 -19.899714 -42.998822 -252.61559 -389.05933 0 1276800 -389.06021 -389.06021 -7.5271382 -9.0649618 -10.610727 -2.9057258 -389.06021 0 1276900 -389.06034 -389.06034 -1.1241711 -0.078141651 -4.2458792 0.95150767 -389.06034 0 1277000 -389.06035 -389.06035 -0.73670579 -0.8894851 -0.098687906 -1.2219444 -389.06035 0 1277100 -389.06035 -389.06035 -0.03340024 -0.025877308 -0.060117331 -0.014206081 -389.06035 0 1277200 -389.06035 -389.06035 -0.0037520525 0.0026209444 -0.013758581 -0.00011852093 -389.06035 0 1277300 -389.06035 -389.06035 -0.00031588961 1.7330673e-05 -0.00057167272 -0.00039332679 -389.06035 0 1277332 -389.06035 -389.06035 -4.724601e-05 0.00042946233 0.00011270444 -0.0006839048 -389.06035 0 Loop time of 0.333125 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059327429 -389.060348429 -389.060348429 Force two-norm initial, final = 0.323588 9.73473e-07 Force max component initial, final = 0.300554 8.13714e-07 Final line search alpha, max atom move = 1 8.13714e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27625 | 0.27625 | 0.27625 | 0.0 | 82.93 Neigh | 0.016275 | 0.016275 | 0.016275 | 0.0 | 4.89 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 3.14 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.13 Other | | 0.02961 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 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 : 1277332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277332 -389.11276 -389.11276 -180.39753 -132.69258 -77.622888 -330.87712 -389.11276 0 1277400 -389.11453 -389.11453 14.14376 20.27985 23.879788 -1.7283592 -389.11453 0 1277500 -389.11455 -389.11455 -1.1628004 -1.3687546 -1.278825 -0.84082169 -389.11455 0 1277600 -389.11455 -389.11455 -0.020271563 0.18701916 0.015315471 -0.26314932 -389.11455 0 1277700 -389.11455 -389.11455 0.093356483 0.058140624 0.025074508 0.19685432 -389.11455 0 1277800 -389.11455 -389.11455 0.00025689321 -0.0011677116 0.00020256481 0.0017358264 -389.11455 0 1277900 -389.11455 -389.11455 0.00080571689 0.00043378404 0.0015380638 0.00044530285 -389.11455 0 1278000 -389.11455 -389.11455 6.8262016e-08 -1.074706e-07 -3.5164577e-07 6.6390241e-07 -389.11455 0 1278100 -389.11455 -389.11455 -1.2606724e-08 -9.7741228e-09 -1.6940023e-08 -1.1106025e-08 -389.11455 0 1278154 -389.11455 -389.11455 -1.5162306e-09 -4.0743818e-10 1.8152967e-10 -4.3227832e-09 -389.11455 0 Loop time of 0.501139 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 = -389.112760619 -389.114554705 -389.114554705 Force two-norm initial, final = 0.456478 9.93862e-12 Force max component initial, final = 0.393599 5.14199e-12 Final line search alpha, max atom move = 1 5.14199e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41926 | 0.41926 | 0.41926 | 0.0 | 83.66 Neigh | 0.020971 | 0.020971 | 0.020971 | 0.0 | 4.18 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.07 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.13 Other | | 0.04472 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1278154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278154 -389.17469 -389.17469 -175.99988 -96.786751 -81.88735 -349.32554 -389.17469 0 1278200 -389.17678 -389.17678 0.18451851 -0.20414669 -2.5991594 3.3568616 -389.17678 0 1278300 -389.17684 -389.17684 0.82136973 0.52781894 1.5583097 0.37798051 -389.17684 0 1278400 -389.17684 -389.17684 0.18063562 0.20203903 0.12491758 0.21495025 -389.17684 0 1278500 -389.17684 -389.17684 0.079869048 0.059198938 0.25752533 -0.077117128 -389.17684 0 1278600 -389.17684 -389.17684 0.0016580741 0.016463956 0.012414073 -0.023903806 -389.17684 0 1278700 -389.17684 -389.17684 0.012119126 0.014498453 0.010723711 0.011135215 -389.17684 0 1278800 -389.17684 -389.17684 0.00015024922 -0.00014194977 -0.00082215031 0.0014148478 -389.17684 0 1278900 -389.17684 -389.17684 -0.00014634089 -0.00013174783 5.0847983e-05 -0.00035812284 -389.17684 0 1279000 -389.17684 -389.17684 -1.4663595e-07 -2.3252626e-07 5.3029654e-09 -2.1268455e-07 -389.17684 0 1279100 -389.17684 -389.17684 -3.3607369e-09 -3.8743721e-09 -5.8105544e-09 -3.9728411e-10 -389.17684 0 1279106 -389.17684 -389.17684 1.9773355e-09 1.6049643e-09 3.4987288e-09 8.2831332e-10 -389.17684 0 Loop time of 0.585749 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 = -389.174689732 -389.176836242 -389.176836242 Force two-norm initial, final = 0.46906 5.03088e-12 Force max component initial, final = 0.415433 4.15968e-12 Final line search alpha, max atom move = 1 4.15968e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48668 | 0.48668 | 0.48668 | 0.0 | 83.09 Neigh | 0.027672 | 0.027672 | 0.027672 | 0.0 | 4.72 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 3.09 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.13 Other | | 0.05239 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1279106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279106 -389.24022 -389.24022 -273.48756 -133.30818 -96.737097 -590.4174 -389.24022 0 1279200 -389.24463 -389.24463 -1.8073402 -1.9893606 -1.5200339 -1.9126261 -389.24463 0 1279300 -389.24469 -389.24469 -3.1253244 -3.6490669 -2.9294856 -2.7974207 -389.24469 0 1279400 -389.24469 -389.24469 0.0094524975 0.021004713 -0.0093430894 0.016695869 -389.24469 0 1279500 -389.24469 -389.24469 -0.0028607509 -0.027164774 0.016797119 0.0017854027 -389.24469 0 1279600 -389.24469 -389.24469 -0.0027905201 -0.0030749162 -0.0027573421 -0.0025393021 -389.24469 0 1279700 -389.24469 -389.24469 2.1326603e-07 -1.519445e-06 -3.6190292e-06 5.7782723e-06 -389.24469 0 1279800 -389.24469 -389.24469 1.3508607e-06 1.4206877e-06 1.2360775e-06 1.3958167e-06 -389.24469 0 1279900 -389.24469 -389.24469 3.1090626e-09 1.1406488e-09 6.9059856e-09 1.2805534e-09 -389.24469 0 1280000 -389.24469 -389.24469 -2.7190113e-10 -1.0388326e-10 -4.1684565e-09 3.4566364e-09 -389.24469 0 1280091 -389.24469 -389.24469 -3.3727598e-09 -3.4932124e-09 -3.0125502e-09 -3.6125167e-09 -389.24469 0 Loop time of 0.600306 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 = -389.240220281 -389.24468914 -389.24468914 Force two-norm initial, final = 0.752467 7.6981e-12 Force max component initial, final = 0.701967 4.29565e-12 Final line search alpha, max atom move = 1 4.29565e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50108 | 0.50108 | 0.50108 | 0.0 | 83.47 Neigh | 0.025237 | 0.025237 | 0.025237 | 0.0 | 4.20 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 3.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.05436 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280091 -389.31104 -389.31104 -251.89576 -102.77604 -86.773177 -566.13805 -389.31104 0 1280100 -389.3136 -389.3136 81.276624 70.769874 70.648524 102.41147 -389.3136 0 1280200 -389.31497 -389.31497 -3.4598642 -4.1660435 -2.3812862 -3.8322631 -389.31497 0 1280300 -389.31499 -389.31499 0.077372324 0.17828174 -0.0091749203 0.063010154 -389.31499 0 1280400 -389.31499 -389.31499 0.11761917 0.29767373 -0.026977156 0.082160942 -389.31499 0 1280500 -389.31499 -389.31499 0.13094652 0.15947827 0.11799143 0.11536986 -389.31499 0 1280600 -389.31499 -389.31499 -0.0011839707 0.00019007084 -0.0015001946 -0.0022417884 -389.31499 0 1280700 -389.31499 -389.31499 -0.007063349 -0.0071977932 -0.0068455862 -0.0071466675 -389.31499 0 1280800 -389.31499 -389.31499 -0.0033932918 -0.0040069643 -0.0030577789 -0.0031151321 -389.31499 0 1280900 -389.31499 -389.31499 -1.5830907e-07 -4.9676913e-07 1.6140645e-07 -1.3956453e-07 -389.31499 0 1281000 -389.31499 -389.31499 7.3790938e-09 -1.1014161e-08 7.8916056e-09 2.5259837e-08 -389.31499 0 1281055 -389.31499 -389.31499 -1.6822528e-08 -1.7888172e-08 -1.7497151e-08 -1.5082259e-08 -389.31499 0 Loop time of 0.597727 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311041802 -389.314987403 -389.314987403 Force two-norm initial, final = 0.716839 3.50474e-11 Force max component initial, final = 0.672771 2.12473e-11 Final line search alpha, max atom move = 1 2.12473e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49806 | 0.49806 | 0.49806 | 0.0 | 83.33 Neigh | 0.024451 | 0.024451 | 0.024451 | 0.0 | 4.09 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.15 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.13 Other | | 0.05546 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1281055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281055 -389.37387 -389.37387 -175.21286 -66.994203 -49.456111 -409.18826 -389.37387 0 1281100 -389.3762 -389.3762 8.2275728 11.126235 6.4793942 7.0770888 -389.3762 0 1281200 -389.37631 -389.37631 -0.089193077 -0.85987524 0.77035898 -0.17806297 -389.37631 0 1281300 -389.37631 -389.37631 -0.3630724 -0.48673934 -1.5797793 0.9773014 -389.37631 0 1281400 -389.37631 -389.37631 -0.0016201654 -0.0061819902 -0.0069611963 0.0082826902 -389.37631 0 1281471 -389.37631 -389.37631 -0.0028024471 -0.0022077298 -0.0025213772 -0.0036782343 -389.37631 0 Loop time of 0.272126 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 = -389.373873055 -389.376307619 -389.376307619 Force two-norm initial, final = 0.520895 1.00258e-05 Force max component initial, final = 0.486066 4.36983e-06 Final line search alpha, max atom move = 1 4.36983e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22169 | 0.22169 | 0.22169 | 0.0 | 81.46 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 5.89 Comm | 0.0088804 | 0.0088804 | 0.0088804 | 0.0 | 3.26 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.13 Other | | 0.02509 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1281471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281471 -389.41784 -389.41784 -91.116278 -57.817302 2.0701572 -217.60169 -389.41784 0 1281500 -389.41888 -389.41888 -0.74804671 2.9305611 4.8455697 -10.020271 -389.41888 0 1281600 -389.41893 -389.41893 -0.12698585 -0.065482771 0.026822889 -0.34229767 -389.41893 0 1281700 -389.41893 -389.41893 0.59161716 0.99592938 0.6982098 0.080712284 -389.41893 0 1281800 -389.41893 -389.41893 0.04118719 0.043456848 0.018994946 0.061109776 -389.41893 0 1281900 -389.41894 -389.41894 0.0055791718 0.045528531 -0.0094898324 -0.019301183 -389.41894 0 1282000 -389.41894 -389.41894 0.0031936985 0.0034219745 0.0027471897 0.0034119313 -389.41894 0 1282100 -389.41894 -389.41894 -3.4407208e-05 -2.9635584e-05 -4.7169623e-05 -2.6416418e-05 -389.41894 0 1282200 -389.41894 -389.41894 1.8823853e-06 1.1846489e-05 3.8392461e-06 -1.003858e-05 -389.41894 0 1282300 -389.41894 -389.41894 1.7639995e-06 -1.2031163e-06 1.1638053e-07 6.3787342e-06 -389.41894 0 1282400 -389.41894 -389.41894 3.1504685e-06 1.6201301e-06 1.7861424e-06 6.0451329e-06 -389.41894 0 1282500 -389.41894 -389.41894 1.1405484e-07 5.4846539e-07 4.4083898e-07 -6.4713986e-07 -389.41894 0 1282591 -389.41894 -389.41894 -1.9005348e-07 4.9691062e-07 -2.5612383e-07 -8.1094723e-07 -389.41894 0 Loop time of 0.737431 on 1 procs for 1120 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 = -389.417843226 -389.418935007 -389.418935007 Force two-norm initial, final = 0.290715 1.17484e-09 Force max component initial, final = 0.258416 9.63116e-10 Final line search alpha, max atom move = 1 9.63116e-10 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61866 | 0.61866 | 0.61866 | 0.0 | 83.89 Neigh | 0.024244 | 0.024244 | 0.024244 | 0.0 | 3.29 Comm | 0.023029 | 0.023029 | 0.023029 | 0.0 | 3.12 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.13 Other | | 0.07038 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1282591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282591 -389.43583 -389.43583 -10.254195 -31.968157 58.855131 -57.649558 -389.43583 0 1282600 -389.43601 -389.43601 0.63528234 -7.9259408 27.256074 -17.424286 -389.43601 0 1282700 -389.43606 -389.43606 -0.20628283 -0.5020761 -0.92041206 0.80363968 -389.43606 0 1282800 -389.43606 -389.43606 -0.0043825112 -0.0016780304 0.0035067465 -0.01497625 -389.43606 0 1282900 -389.43606 -389.43606 -0.0078611564 -0.014723124 -0.0020122269 -0.006848118 -389.43606 0 1282942 -389.43606 -389.43606 -0.0087000321 -0.00090996233 0.00058391069 -0.025774045 -389.43606 0 Loop time of 0.220959 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 = -389.435830001 -389.436062746 -389.436062746 Force two-norm initial, final = 0.117038 3.97916e-05 Force max component initial, final = 0.0698839 3.06056e-05 Final line search alpha, max atom move = 1 3.06056e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18557 | 0.18557 | 0.18557 | 0.0 | 83.99 Neigh | 0.0075798 | 0.0075798 | 0.0075798 | 0.0 | 3.43 Comm | 0.0069118 | 0.0069118 | 0.0069118 | 0.0 | 3.13 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.12 Other | | 0.02056 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1282942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282942 -389.42713 -389.42713 70.375517 67.786893 117.31652 26.023134 -389.42713 0 1283000 -389.42738 -389.42738 -0.19709444 -0.24655399 -0.12541123 -0.21931809 -389.42738 0 1283100 -389.42738 -389.42738 0.083136479 0.09028045 0.10992902 0.049199963 -389.42738 0 1283126 -389.42738 -389.42738 0.00099043762 -0.0078788611 0.011947598 -0.0010974237 -389.42738 0 Loop time of 0.115036 on 1 procs for 184 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 = -389.427134585 -389.427377698 -389.427377698 Force two-norm initial, final = 0.175515 1.89148e-05 Force max component initial, final = 0.139292 1.4185e-05 Final line search alpha, max atom move = 1 1.4185e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096586 | 0.096586 | 0.096586 | 0.0 | 83.96 Neigh | 0.0040026 | 0.0040026 | 0.0040026 | 0.0 | 3.48 Comm | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 3.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.13 Other | | 0.01071 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1283126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283126 -389.38634 -389.38634 114.42547 62.119745 81.929633 199.22703 -389.38634 0 1283200 -389.38776 -389.38776 -5.0502439 3.6866702 -13.480871 -5.3565305 -389.38776 0 1283300 -389.38776 -389.38776 0.010472792 -0.17540196 0.017946224 0.18887411 -389.38776 0 1283400 -389.38776 -389.38776 0.38030935 0.65095123 0.31175086 0.17822597 -389.38776 0 1283500 -389.38776 -389.38776 -0.016251726 0.4198874 -0.096847379 -0.3717952 -389.38776 0 1283600 -389.38776 -389.38776 -0.0017749677 -0.0004604031 -0.0089588796 0.0040943796 -389.38776 0 1283700 -389.38776 -389.38776 -1.9675516e-06 -4.207062e-06 6.2876721e-06 -7.983265e-06 -389.38776 0 1283759 -389.38776 -389.38776 2.6426358e-07 5.045473e-07 3.5529708e-07 -6.7053635e-08 -389.38776 0 Loop time of 0.385732 on 1 procs for 633 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 = -389.386342654 -389.387764716 -389.387764716 Force two-norm initial, final = 0.307259 2.62866e-09 Force max component initial, final = 0.236566 8.70875e-10 Final line search alpha, max atom move = 1 8.70875e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32074 | 0.32074 | 0.32074 | 0.0 | 83.15 Neigh | 0.017459 | 0.017459 | 0.017459 | 0.0 | 4.53 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 3.15 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.03477 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1283759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283759 -389.3151 -389.3151 236.13964 160.22528 91.726931 456.46669 -389.3151 0 1283800 -389.31858 -389.31858 6.1707813 6.5294859 2.5412225 9.4416355 -389.31858 0 1283900 -389.31866 -389.31866 1.1679594 2.2273765 0.54733228 0.7291694 -389.31866 0 1284000 -389.31866 -389.31866 0.5683343 -0.13721511 0.75477827 1.0874397 -389.31866 0 1284100 -389.31866 -389.31866 0.3208067 0.21426785 0.54161162 0.20654063 -389.31866 0 1284200 -389.31866 -389.31866 0.043119326 -0.0069978355 0.15785822 -0.021502409 -389.31866 0 1284300 -389.31866 -389.31866 0.017054165 0.042531897 0.00080821307 0.0078223865 -389.31866 0 1284332 -389.31866 -389.31866 0.064022867 0.055264302 0.040793081 0.096011219 -389.31866 0 Loop time of 0.362279 on 1 procs for 573 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 = -389.315096655 -389.318664301 -389.318664301 Force two-norm initial, final = 0.631167 0.000141941 Force max component initial, final = 0.542093 0.000114019 Final line search alpha, max atom move = 1 0.000114019 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29636 | 0.29636 | 0.29636 | 0.0 | 81.80 Neigh | 0.021129 | 0.021129 | 0.021129 | 0.0 | 5.83 Comm | 0.011627 | 0.011627 | 0.011627 | 0.0 | 3.21 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.13 Other | | 0.03262 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1284332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284332 -389.22048 -389.22048 289.34895 167.30189 78.754534 621.99044 -389.22048 0 1284400 -389.22589 -389.22589 -6.0042109 -3.3004343 -8.5083242 -6.2038742 -389.22589 0 1284500 -389.22597 -389.22597 0.080348683 0.82583816 -0.61062291 0.025830801 -389.22597 0 1284600 -389.22597 -389.22597 0.32653997 0.43663775 0.14189806 0.4010841 -389.22597 0 1284665 -389.22597 -389.22597 -0.002491175 0.0027776913 -0.001262458 -0.0089887583 -389.22597 0 Loop time of 0.214291 on 1 procs for 333 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 = -389.220481432 -389.225971231 -389.225971231 Force two-norm initial, final = 0.822698 2.12147e-05 Force max component initial, final = 0.738859 1.06767e-05 Final line search alpha, max atom move = 1 1.06767e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17128 | 0.17128 | 0.17128 | 0.0 | 79.93 Neigh | 0.016347 | 0.016347 | 0.016347 | 0.0 | 7.63 Comm | 0.0071151 | 0.0071151 | 0.0071151 | 0.0 | 3.32 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.14 Other | | 0.01919 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1284665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284665 -389.11243 -389.11243 286.92457 92.171458 56.608579 711.99368 -389.11243 0 1284700 -389.11882 -389.11882 -9.8766002 98.599284 -92.402972 -35.826113 -389.11882 0 1284800 -389.11922 -389.11922 -0.9269207 -2.1062336 -3.0904099 2.4158814 -389.11922 0 1284900 -389.11924 -389.11924 -0.061880785 1.1240489 -0.5513232 -0.75836802 -389.11924 0 1285000 -389.11924 -389.11924 -0.14697124 0.042520464 -0.1597026 -0.32373159 -389.11924 0 1285100 -389.11924 -389.11924 -0.0042105484 -0.0047444566 0.0012754669 -0.0091626554 -389.11924 0 1285160 -389.11924 -389.11924 0.0071112488 0.0074330026 0.0074109872 0.0064897566 -389.11924 0 Loop time of 0.315261 on 1 procs for 495 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 = -389.112432304 -389.119235544 -389.119235544 Force two-norm initial, final = 0.908447 1.49808e-05 Force max component initial, final = 0.846063 8.83766e-06 Final line search alpha, max atom move = 1 8.83766e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25422 | 0.25422 | 0.25422 | 0.0 | 80.64 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 7.00 Comm | 0.010326 | 0.010326 | 0.010326 | 0.0 | 3.28 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.12 Other | | 0.02816 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 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 : 1285160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285160 -389.00331 -389.00331 282.49869 79.047307 30.003755 738.44502 -389.00331 0 1285200 -389.00994 -389.00994 -47.8519 -79.000308 -48.642711 -15.912679 -389.00994 0 1285300 -389.01045 -389.01045 0.69537882 0.78299939 7.721503 -6.4183659 -389.01045 0 1285400 -389.01046 -389.01046 0.17751097 0.24743764 -0.31435918 0.59945444 -389.01046 0 1285500 -389.01046 -389.01046 -0.0010382813 -0.066050795 0.082700477 -0.019764526 -389.01046 0 1285600 -389.01046 -389.01046 0.011667794 0.014247907 -0.0025417947 0.02329727 -389.01046 0 1285700 -389.01046 -389.01046 0.0064856567 0.024660509 0.013311583 -0.018515122 -389.01046 0 1285800 -389.01046 -389.01046 0.030491076 0.034655969 0.025171318 0.031645943 -389.01046 0 1285900 -389.01046 -389.01046 0.0020447776 -0.0025732567 -0.0043205209 0.01302811 -389.01046 0 1285924 -389.01046 -389.01046 -0.0010540535 0.0021242632 -0.0017176197 -0.003568804 -389.01046 0 Loop time of 0.479249 on 1 procs for 764 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 = -389.003314561 -389.010464329 -389.010464329 Force two-norm initial, final = 0.931755 5.45075e-06 Force max component initial, final = 0.877866 4.24174e-06 Final line search alpha, max atom move = 1 4.24174e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38501 | 0.38501 | 0.38501 | 0.0 | 80.34 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 7.46 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 3.29 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.11 Other | | 0.04203 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1285924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285924 -388.90308 -388.90308 364.16918 212.89006 88.496243 791.12123 -388.90308 0 1286000 -388.91151 -388.91151 9.2050961 7.9215191 7.1824521 12.511317 -388.91151 0 1286100 -388.91163 -388.91163 4.71899 4.6404962 5.1444313 4.3720425 -388.91163 0 1286200 -388.91164 -388.91164 0.80995732 1.056062 -0.46184697 1.8356569 -388.91164 0 1286300 -388.91164 -388.91164 -1.1737586 -1.0814816 -1.1309633 -1.3088308 -388.91164 0 1286400 -388.91164 -388.91164 -0.25965357 -0.23688565 -0.32350401 -0.21857105 -388.91164 0 1286500 -388.91164 -388.91164 -0.012525785 -0.029665418 -0.048049324 0.040137388 -388.91164 0 1286549 -388.91164 -388.91164 0.024761788 0.032394775 0.019060285 0.022830304 -388.91164 0 Loop time of 0.396545 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90308075 -388.911638477 -388.911638477 Force two-norm initial, final = 1.0228 5.49493e-05 Force max component initial, final = 0.940955 3.85594e-05 Final line search alpha, max atom move = 1 3.85594e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31793 | 0.31793 | 0.31793 | 0.0 | 80.18 Neigh | 0.03074 | 0.03074 | 0.03074 | 0.0 | 7.75 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.27 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.12 Other | | 0.03434 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286549 -388.95921 -388.95921 -221.57454 -73.050274 -164.69435 -426.97899 -388.95921 0 1286600 -388.96192 -388.96192 9.5862099 11.709861 4.5883051 12.460464 -388.96192 0 1286700 -388.96208 -388.96208 -0.545156 -0.092944644 -0.89893092 -0.64359243 -388.96208 0 1286800 -388.96208 -388.96208 0.40777184 0.46888825 0.41580875 0.33861852 -388.96208 0 1286900 -388.96208 -388.96208 -0.051186886 -0.064765872 -0.036769089 -0.052025698 -388.96208 0 1287000 -388.96208 -388.96208 0.00029901735 0.0016842134 -0.0015253168 0.00073815537 -388.96208 0 1287100 -388.96208 -388.96208 0.00019386163 0.00025365073 0.00010747695 0.00022045722 -388.96208 0 1287200 -388.96208 -388.96208 1.7571498e-07 3.9215263e-06 1.1760915e-08 -3.4061423e-06 -388.96208 0 1287300 -388.96208 -388.96208 4.7189468e-08 1.0821753e-07 3.2677085e-08 6.7379366e-10 -388.96208 0 1287400 -388.96208 -388.96208 -4.8374486e-09 -3.3131843e-09 3.3627743e-09 -1.4561936e-08 -388.96208 0 1287429 -388.96208 -388.96208 4.7660056e-09 6.5427992e-09 3.7047862e-09 4.0504316e-09 -388.96208 0 Loop time of 0.5241 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 = -388.959207905 -388.962077045 -388.962077045 Force two-norm initial, final = 0.569546 1.21449e-11 Force max component initial, final = 0.508232 7.78324e-12 Final line search alpha, max atom move = 1 7.78324e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4475 | 0.4475 | 0.4475 | 0.0 | 85.38 Neigh | 0.011863 | 0.011863 | 0.011863 | 0.0 | 2.26 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 3.02 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.04806 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1287429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287429 -388.87234 -388.87234 418.81768 321.22159 154.18168 781.04976 -388.87234 0 1287500 -388.88031 -388.88031 9.5211124 1.9882508 22.608593 3.9664933 -388.88031 0 1287600 -388.88089 -388.88089 2.6777126 3.6597995 3.4866 0.88673838 -388.88089 0 1287700 -388.88091 -388.88091 -0.13209315 -0.10656588 -0.18226788 -0.10744568 -388.88091 0 1287800 -388.88091 -388.88091 0.0019530191 -0.02809431 -0.0018034961 0.035756863 -388.88091 0 1287900 -388.88091 -388.88091 0.0038748905 0.0032160552 0.0060565681 0.0023520483 -388.88091 0 1287995 -388.88091 -388.88091 -0.0010615284 -0.0014167459 -0.00093393085 -0.0008339084 -388.88091 0 Loop time of 0.352114 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872339141 -388.880914541 -388.880914541 Force two-norm initial, final = 1.05752 2.25313e-06 Force max component initial, final = 0.929227 1.68685e-06 Final line search alpha, max atom move = 1 1.68685e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28512 | 0.28512 | 0.28512 | 0.0 | 80.97 Neigh | 0.024374 | 0.024374 | 0.024374 | 0.0 | 6.92 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 3.18 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.13 Other | | 0.03091 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287995 -388.81271 -388.81271 287.77096 129.57559 102.94176 630.79553 -388.81271 0 1288000 -388.81545 -388.81545 199.03985 -33.5707 -59.295255 689.98551 -388.81545 0 1288100 -388.81855 -388.81855 21.059372 17.618066 30.908407 14.651642 -388.81855 0 1288200 -388.81857 -388.81857 -0.40609935 -0.28553978 -0.29847767 -0.63428062 -388.81857 0 1288300 -388.81857 -388.81857 0.32559578 -0.10216007 0.94898853 0.12995887 -388.81857 0 1288400 -388.81857 -388.81857 0.023911573 0.068348068 -0.036198684 0.039585335 -388.81857 0 1288500 -388.81857 -388.81857 -0.0056854356 -0.014144252 -0.0055168879 0.0026048329 -388.81857 0 1288600 -388.81857 -388.81857 -0.00030205289 0.00021481661 -0.0003569641 -0.00076401117 -388.81857 0 1288700 -388.81857 -388.81857 2.5572862e-08 3.429793e-07 -7.8179308e-07 5.1553237e-07 -388.81857 0 1288701 -388.81857 -388.81857 2.5572862e-08 3.429793e-07 -7.8179308e-07 5.1553237e-07 -388.81857 0 Loop time of 0.449537 on 1 procs for 706 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 = -388.81270887 -388.818574264 -388.818574264 Force two-norm initial, final = 0.803761 6.44195e-09 Force max component initial, final = 0.751117 1.31984e-09 Final line search alpha, max atom move = 0.5 6.5992e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36156 | 0.36156 | 0.36156 | 0.0 | 80.43 Neigh | 0.033251 | 0.033251 | 0.033251 | 0.0 | 7.40 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 3.25 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.03944 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288701 -388.76535 -388.76535 186.99349 127.88939 65.372465 367.71861 -388.76535 0 1288800 -388.76806 -388.76806 -1.6250851 1.4411009 -3.5456377 -2.7707186 -388.76806 0 1288900 -388.76807 -388.76807 0.52409933 0.98291343 -0.24099185 0.83037642 -388.76807 0 1289000 -388.76807 -388.76807 -0.00069123589 -0.044274531 -0.0075315058 0.049732329 -388.76807 0 1289100 -388.76807 -388.76807 0.00018290288 0.00033494462 0.00018641106 2.7352959e-05 -388.76807 0 1289200 -388.76807 -388.76807 1.9164934e-06 -4.7204929e-06 9.5990883e-06 8.708848e-07 -388.76807 0 1289300 -388.76807 -388.76807 3.5140178e-07 4.2659499e-07 3.0588742e-07 3.2172295e-07 -388.76807 0 1289346 -388.76807 -388.76807 8.2244655e-08 -1.8236053e-08 1.3464581e-07 1.303242e-07 -388.76807 0 Loop time of 0.405245 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765346524 -388.76807292 -388.76807292 Force two-norm initial, final = 0.495131 2.24742e-10 Force max component initial, final = 0.43813 1.60508e-10 Final line search alpha, max atom move = 1 1.60508e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32749 | 0.32749 | 0.32749 | 0.0 | 80.81 Neigh | 0.028418 | 0.028418 | 0.028418 | 0.0 | 7.01 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 3.21 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.12 Other | | 0.03571 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 97 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289346 -388.72869 -388.72869 203.84395 230.95623 66.410615 314.16502 -388.72869 0 1289400 -388.73099 -388.73099 -51.398589 -40.554471 -35.368862 -78.272435 -388.73099 0 1289500 -388.73109 -388.73109 0.21779639 0.14427817 0.046590244 0.46252077 -388.73109 0 1289600 -388.73109 -388.73109 0.45320343 0.78605901 0.5298883 0.043662957 -388.73109 0 1289700 -388.73109 -388.73109 -0.1669671 -0.77735753 -0.026906478 0.30336272 -388.73109 0 1289800 -388.73109 -388.73109 -0.11524996 -0.23382926 -0.092660083 -0.019260544 -388.73109 0 1289900 -388.73109 -388.73109 -0.10312132 -0.13021601 -0.071123674 -0.10802428 -388.73109 0 1289945 -388.73109 -388.73109 0.025079862 0.029535227 0.0052121099 0.040492249 -388.73109 0 Loop time of 0.382584 on 1 procs for 599 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 = -388.728691455 -388.731090605 -388.731090605 Force two-norm initial, final = 0.489716 9.39365e-05 Force max component initial, final = 0.37447 4.82674e-05 Final line search alpha, max atom move = 1 4.82674e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30357 | 0.30357 | 0.30357 | 0.0 | 79.35 Neigh | 0.027207 | 0.027207 | 0.027207 | 0.0 | 7.11 Comm | 0.012229 | 0.012229 | 0.012229 | 0.0 | 3.20 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.11 Other | | 0.03904 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 91 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 : 1289945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289945 -388.70904 -388.70904 202.40625 332.41265 54.119225 220.68687 -388.70904 0 1290000 -388.71061 -388.71061 -64.441114 -60.737259 -66.242245 -66.343838 -388.71061 0 1290100 -388.71068 -388.71068 2.5175185 7.2158251 0.18192145 0.15480897 -388.71068 0 1290200 -388.71068 -388.71068 0.28030926 0.0078792457 0.78465923 0.048389306 -388.71068 0 1290300 -388.71068 -388.71068 0.010656208 0.077719209 -0.055074057 0.0093234731 -388.71068 0 1290400 -388.71068 -388.71068 -0.51080949 -0.5478588 -0.65228505 -0.33228463 -388.71068 0 1290500 -388.71068 -388.71068 -0.016354566 -0.013825769 -0.0057001974 -0.029537733 -388.71068 0 1290600 -388.71068 -388.71068 -0.010432906 0.012214373 -0.026459116 -0.017053973 -388.71068 0 1290700 -388.71068 -388.71068 -0.00046110894 0.0077508654 -0.0090120231 -0.00012216909 -388.71068 0 1290800 -388.71068 -388.71068 -8.9837668e-06 -9.1758497e-06 -1.9303692e-05 1.5282409e-06 -388.71068 0 1290900 -388.71068 -388.71068 -1.1514764e-07 -8.7895891e-07 5.8766018e-07 -5.4144196e-08 -388.71068 0 1291000 -388.71068 -388.71068 -4.9910772e-08 -7.9808406e-08 -3.3029643e-08 -3.6894265e-08 -388.71068 0 1291100 -388.71068 -388.71068 3.4259213e-08 1.9693516e-08 4.7217942e-08 3.586618e-08 -388.71068 0 1291174 -388.71068 -388.71068 -7.7953614e-09 -1.2109834e-08 -1.051412e-08 -7.6212921e-10 -388.71068 0 Loop time of 0.732997 on 1 procs for 1229 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 = -388.709037286 -388.710680332 -388.710680332 Force two-norm initial, final = 0.489534 1.98298e-11 Force max component initial, final = 0.396405 1.44434e-11 Final line search alpha, max atom move = 1 1.44434e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62521 | 0.62521 | 0.62521 | 0.0 | 85.29 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 2.01 Comm | 0.022502 | 0.022502 | 0.022502 | 0.0 | 3.07 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.13 Other | | 0.06943 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 1291174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291174 -388.70342 -388.70342 23.274976 40.926482 12.653295 16.245149 -388.70342 0 1291200 -388.70348 -388.70348 -0.06807021 0.017010627 -0.27916137 0.05794011 -388.70348 0 1291300 -388.70349 -388.70349 0.011503944 -0.8838289 0.26173172 0.656609 -388.70349 0 1291400 -388.70349 -388.70349 0.067462571 0.1394712 -0.029031088 0.091947604 -388.70349 0 1291500 -388.70349 -388.70349 -0.0028389167 -0.0072715234 0.063420132 -0.064665359 -388.70349 0 1291600 -388.70349 -388.70349 0.018910097 0.019403169 0.022589667 0.014737456 -388.70349 0 1291700 -388.70349 -388.70349 8.3455273e-06 5.1432774e-05 9.8917953e-06 -3.6287988e-05 -388.70349 0 1291800 -388.70349 -388.70349 -1.2727364e-07 -3.6235419e-07 3.7454437e-06 -3.7649104e-06 -388.70349 0 1291900 -388.70349 -388.70349 9.6046174e-09 1.5437882e-08 5.26067e-09 8.1153005e-09 -388.70349 0 1291929 -388.70349 -388.70349 -1.2260917e-08 -1.298855e-08 -1.5903991e-08 -7.8902082e-09 -388.70349 0 Loop time of 0.439834 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703418342 -388.703492117 -388.703492117 Force two-norm initial, final = 0.0593019 3.06743e-11 Force max component initial, final = 0.04883 1.89773e-11 Final line search alpha, max atom move = 1 1.89773e-11 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38016 | 0.38016 | 0.38016 | 0.0 | 86.43 Neigh | 0.0037887 | 0.0037887 | 0.0037887 | 0.0 | 0.86 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 3.05 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.13 Other | | 0.04176 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291929 -388.70468 -388.70468 -41.23785 -11.82139 -37.1195 -74.77266 -388.70468 0 1292000 -388.70478 -388.70478 -0.50692701 -2.0453642 -2.7813234 3.3059065 -388.70478 0 1292100 -388.70478 -388.70478 -0.040830184 -0.044545719 -0.046691446 -0.031253386 -388.70478 0 1292200 -388.70478 -388.70478 -0.018099504 0.053556492 -0.071939833 -0.035915171 -388.70478 0 1292300 -388.70478 -388.70478 -9.1245438e-07 -4.9150605e-05 -6.5361338e-05 0.00011177458 -388.70478 0 1292400 -388.70478 -388.70478 3.6750221e-06 7.0807573e-06 6.8407603e-06 -2.8964512e-06 -388.70478 0 1292500 -388.70478 -388.70478 2.3936368e-09 3.7071523e-09 1.4228547e-09 2.0509035e-09 -388.70478 0 1292600 -388.70478 -388.70478 1.069892e-09 4.582699e-09 7.3513344e-09 -8.7243575e-09 -388.70478 0 1292614 -388.70478 -388.70478 1.2090621e-08 1.4889163e-08 5.4745277e-09 1.5908173e-08 -388.70478 0 Loop time of 0.407583 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704684725 -388.704784858 -388.704784858 Force two-norm initial, final = 0.10162 2.71176e-11 Force max component initial, final = 0.08922 1.89826e-11 Final line search alpha, max atom move = 1 1.89826e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34364 | 0.34364 | 0.34364 | 0.0 | 84.31 Neigh | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.15 Comm | 0.012719 | 0.012719 | 0.012719 | 0.0 | 3.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.03775 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1292614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292614 -388.71604 -388.71604 -194.32137 -259.67869 -84.469679 -238.81574 -388.71604 0 1292700 -388.71743 -388.71743 -8.7259116 -0.016620542 9.6217239 -35.782838 -388.71743 0 1292800 -388.71753 -388.71753 -0.40449056 0.75675975 -1.2866724 -0.68355901 -388.71753 0 1292900 -388.71753 -388.71753 -0.1399778 0.10201353 -0.15781765 -0.36412928 -388.71753 0 1293000 -388.71753 -388.71753 -0.0052026278 0.016162645 -0.069721603 0.037951075 -388.71753 0 1293100 -388.71753 -388.71753 0.0011952317 0.0019628812 0.0011898139 0.0004330001 -388.71753 0 1293200 -388.71753 -388.71753 7.1497581e-05 9.1163374e-05 6.6667786e-05 5.6661582e-05 -388.71753 0 1293256 -388.71753 -388.71753 6.3849059e-06 7.5775188e-06 6.0907375e-06 5.4864616e-06 -388.71753 0 Loop time of 0.404917 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716038331 -388.717529893 -388.717529893 Force two-norm initial, final = 0.439104 1.50062e-08 Force max component initial, final = 0.309814 9.03805e-09 Final line search alpha, max atom move = 1 9.03805e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32585 | 0.32585 | 0.32585 | 0.0 | 80.47 Neigh | 0.030155 | 0.030155 | 0.030155 | 0.0 | 7.45 Comm | 0.013205 | 0.013205 | 0.013205 | 0.0 | 3.26 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03511 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293256 -388.74574 -388.74574 -242.74304 -286.25473 -101.49754 -340.47684 -388.74574 0 1293300 -388.74817 -388.74817 -19.150069 -18.056911 -17.596186 -21.79711 -388.74817 0 1293400 -388.74835 -388.74835 6.1186018 -1.9282961 10.210295 10.073807 -388.74835 0 1293500 -388.74837 -388.74837 -0.72879631 -0.83492155 0.0047675881 -1.356235 -388.74837 0 1293600 -388.74837 -388.74837 0.14424265 0.7473347 -0.10633995 -0.2082668 -388.74837 0 1293700 -388.74837 -388.74837 -0.0071815714 -0.0088810588 -0.0035019277 -0.0091617277 -388.74837 0 1293704 -388.74837 -388.74837 0.031160645 0.035235718 0.031438356 0.02680786 -388.74837 0 Loop time of 0.293089 on 1 procs for 448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.745742205 -388.74837264 -388.74837264 Force two-norm initial, final = 0.557094 6.73842e-05 Force max component initial, final = 0.406016 4.20055e-05 Final line search alpha, max atom move = 1 4.20055e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22832 | 0.22832 | 0.22832 | 0.0 | 77.90 Neigh | 0.029894 | 0.029894 | 0.029894 | 0.0 | 10.20 Comm | 0.0097933 | 0.0097933 | 0.0097933 | 0.0 | 3.34 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.12 Other | | 0.02466 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1293704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293704 -388.79212 -388.79212 -206.96189 -158.44063 -93.077801 -369.36724 -388.79212 0 1293800 -388.79485 -388.79485 -26.674574 -20.705287 3.4723776 -62.790813 -388.79485 0 1293900 -388.79488 -388.79488 -0.31165918 -0.40499146 -0.35716496 -0.17282111 -388.79488 0 1294000 -388.79488 -388.79488 -0.37644014 -0.1919777 -0.87145006 -0.065892658 -388.79488 0 1294100 -388.79488 -388.79488 -1.036491 -1.0184519 -1.4721272 -0.61889405 -388.79488 0 1294200 -388.79488 -388.79488 1.3152509e-06 0.0056286091 -0.00031082304 -0.0053138403 -388.79488 0 1294300 -388.79488 -388.79488 1.9412927e-05 2.446803e-05 -4.7112864e-05 8.0883616e-05 -388.79488 0 1294400 -388.79488 -388.79488 -2.4249016e-05 -2.5727752e-05 -2.3625081e-05 -2.3394214e-05 -388.79488 0 1294417 -388.79488 -388.79488 2.302759e-08 3.612575e-07 -2.7677259e-07 -1.5402141e-08 -388.79488 0 Loop time of 0.462411 on 1 procs for 713 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 = -388.792121188 -388.794879466 -388.794879466 Force two-norm initial, final = 0.511686 1.28305e-09 Force max component initial, final = 0.440239 4.30421e-10 Final line search alpha, max atom move = 1 4.30421e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37757 | 0.37757 | 0.37757 | 0.0 | 81.65 Neigh | 0.028024 | 0.028024 | 0.028024 | 0.0 | 6.06 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 3.16 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.13 Other | | 0.0415 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1294417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294417 -388.85008 -388.85008 -199.7969 -109.3498 -84.209265 -405.83165 -388.85008 0 1294500 -388.8532 -388.8532 -11.848225 2.7722849 -8.2081737 -30.108785 -388.8532 0 1294600 -388.85324 -388.85324 -1.7480337 0.74634347 -3.3654176 -2.6250271 -388.85324 0 1294700 -388.85324 -388.85324 -1.4227486 -2.3020628 0.26102449 -2.2272075 -388.85324 0 1294800 -388.85324 -388.85324 0.46101048 1.2847166 -0.1960076 0.2943225 -388.85324 0 1294900 -388.85324 -388.85324 -0.33703828 -0.22612887 -0.5804704 -0.20451558 -388.85324 0 1295000 -388.85324 -388.85324 -0.13763474 -0.15029802 -0.086592513 -0.17601369 -388.85324 0 1295100 -388.85324 -388.85324 -0.062128752 -0.14650844 -0.037923084 -0.0019547252 -388.85324 0 1295200 -388.85324 -388.85324 -0.00043965714 0.00026818907 0.00035990262 -0.0019470631 -388.85324 0 1295228 -388.85324 -388.85324 -0.00067496355 -0.00071893151 -0.00067871424 -0.00062724491 -388.85324 0 Loop time of 0.524589 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850078829 -388.85324366 -388.85324366 Force two-norm initial, final = 0.536174 1.71549e-06 Force max component initial, final = 0.4835 8.562e-07 Final line search alpha, max atom move = 1 8.562e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43353 | 0.43353 | 0.43353 | 0.0 | 82.64 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 4.85 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 3.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.04822 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295228 -388.91838 -388.91838 -257.02691 -188.92571 -98.048329 -484.10671 -388.91838 0 1295300 -388.92267 -388.92267 0.20649905 1.8251431 -1.2988757 0.093229743 -388.92267 0 1295400 -388.9228 -388.9228 0.72148767 1.1742789 0.68770834 0.30247577 -388.9228 0 1295500 -388.9228 -388.9228 0.26623313 0.27322787 0.17455624 0.3509153 -388.9228 0 1295600 -388.9228 -388.9228 -0.029047101 -0.047355552 -0.025048398 -0.014737353 -388.9228 0 1295651 -388.9228 -388.9228 -0.0066821597 -0.0066366334 -0.0048697988 -0.0085400471 -388.9228 0 Loop time of 0.265279 on 1 procs for 423 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 = -388.918380049 -388.922798973 -388.922798973 Force two-norm initial, final = 0.660497 2.18847e-05 Force max component initial, final = 0.576533 1.01701e-05 Final line search alpha, max atom move = 1 1.01701e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21521 | 0.21521 | 0.21521 | 0.0 | 81.12 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 6.84 Comm | 0.0084147 | 0.0084147 | 0.0084147 | 0.0 | 3.17 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.12 Other | | 0.02312 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1295651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295651 -389.00188 -389.00188 -302.16777 -259.78793 -104.4428 -542.27259 -389.00188 0 1295700 -389.00692 -389.00692 -14.335938 -14.140691 -10.799432 -18.067691 -389.00692 0 1295800 -389.00714 -389.00714 0.46007013 0.39363935 0.73898025 0.24759079 -389.00714 0 1295900 -389.00714 -389.00714 -0.14430149 -0.13587065 -0.13906163 -0.15797219 -389.00714 0 1296000 -389.00715 -389.00715 -0.013393778 -0.0066313707 -0.0070883196 -0.026461645 -389.00715 0 1296080 -389.00715 -389.00715 -0.014453773 -0.026339954 0.010011595 -0.027032961 -389.00715 0 Loop time of 0.286209 on 1 procs for 429 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 = -389.001880104 -389.007145246 -389.007145246 Force two-norm initial, final = 0.761839 4.65575e-05 Force max component initial, final = 0.645492 3.21763e-05 Final line search alpha, max atom move = 1 3.21763e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22 | 0.22 | 0.22 | 0.0 | 76.87 Neigh | 0.032196 | 0.032196 | 0.032196 | 0.0 | 11.25 Comm | 0.0096793 | 0.0096793 | 0.0096793 | 0.0 | 3.38 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.12 Other | | 0.02392 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1296080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296080 -389.09754 -389.09754 -354.01842 -196.01667 -60.027624 -806.01098 -389.09754 0 1296100 -389.10448 -389.10448 -11.610209 -26.180136 -42.960799 34.31031 -389.10448 0 1296200 -389.1061 -389.1061 -11.49174 -1.9530567 4.2472064 -36.76937 -389.1061 0 1296300 -389.10611 -389.10611 -1.2917991 -5.5601781 1.9594946 -0.27471382 -389.10611 0 1296400 -389.10611 -389.10611 -0.79023384 -0.19164846 -1.3085194 -0.87053372 -389.10611 0 1296500 -389.10611 -389.10611 0.18347062 0.16436559 0.29890735 0.087138912 -389.10611 0 1296600 -389.10611 -389.10611 0.28801125 -0.061677884 1.0236218 -0.097910163 -389.10611 0 1296700 -389.10611 -389.10611 0.023776643 -0.017684658 0.030930165 0.058084421 -389.10611 0 1296800 -389.10611 -389.10611 0.039156925 0.038991041 0.042802187 0.035677548 -389.10611 0 1296900 -389.10611 -389.10611 -0.0017813947 -0.0012477773 -0.0091679511 0.0050715442 -389.10611 0 1297000 -389.10611 -389.10611 -0.0010404915 -0.0019939828 -0.00077996086 -0.00034753073 -389.10611 0 1297051 -389.10611 -389.10611 9.7126259e-07 3.8284275e-05 -1.3446729e-07 -3.523602e-05 -389.10611 0 Loop time of 0.599698 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097535273 -389.10611373 -389.10611373 Force two-norm initial, final = 1.02139 1.22006e-07 Force max component initial, final = 0.958927 4.55157e-08 Final line search alpha, max atom move = 1 4.55157e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49872 | 0.49872 | 0.49872 | 0.0 | 83.16 Neigh | 0.026879 | 0.026879 | 0.026879 | 0.0 | 4.48 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 3.12 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.12 Other | | 0.05447 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1297051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297051 -389.20553 -389.20553 -269.24788 -69.83563 -21.184532 -716.72347 -389.20553 0 1297100 -389.21192 -389.21192 -5.7731633 -12.976201 -5.4144383 1.0711498 -389.21192 0 1297200 -389.21228 -389.21228 24.22679 21.126068 19.895695 31.658606 -389.21228 0 1297300 -389.21236 -389.21236 -1.0830417 -0.87141748 -1.320255 -1.0574525 -389.21236 0 1297400 -389.21236 -389.21236 0.41236948 0.38729704 1.1643951 -0.31458374 -389.21236 0 1297500 -389.21236 -389.21236 0.44360788 0.63070964 0.70771202 -0.0075980149 -389.21236 0 1297600 -389.21236 -389.21236 0.043982521 0.13506145 -0.015548401 0.012434518 -389.21236 0 1297700 -389.21236 -389.21236 0.03676158 0.085445887 0.054658373 -0.029819521 -389.21236 0 1297800 -389.21236 -389.21236 0.00027972119 -0.0007728596 0.0016461048 -3.408164e-05 -389.21236 0 1297900 -389.21236 -389.21236 5.8116734e-07 1.064613e-05 -1.0303144e-05 1.4005161e-06 -389.21236 0 1298000 -389.21236 -389.21236 -1.1260427e-06 -1.2167443e-06 -9.6306643e-07 -1.1983173e-06 -389.21236 0 1298100 -389.21236 -389.21236 -5.9812152e-09 1.140887e-08 -4.9610011e-09 -2.4391515e-08 -389.21236 0 1298194 -389.21236 -389.21236 -2.5087288e-09 8.8565866e-10 -5.4260745e-09 -2.9857704e-09 -389.21236 0 Loop time of 0.735539 on 1 procs for 1143 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 = -389.205527498 -389.212364344 -389.212364344 Force two-norm initial, final = 0.893622 7.93265e-12 Force max component initial, final = 0.852112 6.44718e-12 Final line search alpha, max atom move = 1 6.44718e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60956 | 0.60956 | 0.60956 | 0.0 | 82.87 Neigh | 0.037081 | 0.037081 | 0.037081 | 0.0 | 5.04 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 3.11 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.12 Other | | 0.06494 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298194 -389.30817 -389.30817 -266.32883 -105.5502 -63.237718 -630.19856 -389.30817 0 1298200 -389.31218 -389.31218 160.35428 82.493096 56.117204 342.45254 -389.31218 0 1298300 -389.31376 -389.31376 1.547727 4.0213876 -0.354504 0.97629753 -389.31376 0 1298400 -389.31378 -389.31378 -0.087365479 -2.3710811 3.5131589 -1.4041743 -389.31378 0 1298500 -389.31378 -389.31378 0.86563087 0.36407091 2.1424352 0.090386535 -389.31378 0 1298600 -389.31378 -389.31378 0.42184924 0.49119857 0.4961517 0.27819744 -389.31378 0 1298700 -389.31378 -389.31378 -0.062176068 0.053100974 -0.23891377 -0.0007154117 -389.31378 0 1298800 -389.31378 -389.31378 -0.039871903 -0.13473098 0.14593073 -0.13081545 -389.31378 0 1298900 -389.31378 -389.31378 0.13414256 0.091761876 0.18443992 0.12622588 -389.31378 0 1299000 -389.31378 -389.31378 -0.00090560023 0.0061656188 -0.013443832 0.0045614129 -389.31378 0 1299100 -389.31378 -389.31378 2.5208975e-05 -0.0001040214 -0.00030818081 0.00048782913 -389.31378 0 1299174 -389.31378 -389.31378 2.678523e-09 -1.5178484e-06 1.0915345e-06 4.3434953e-07 -389.31378 0 Loop time of 0.604515 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308166638 -389.313779763 -389.313779763 Force two-norm initial, final = 0.804057 3.73502e-08 Force max component initial, final = 0.748895 1.33175e-08 Final line search alpha, max atom move = 1 1.33175e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50287 | 0.50287 | 0.50287 | 0.0 | 83.18 Neigh | 0.028785 | 0.028785 | 0.028785 | 0.0 | 4.76 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 3.11 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.13 Other | | 0.05314 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299174 -389.39311 -389.39311 -231.1289 -130.58778 -87.288884 -475.51003 -389.39311 0 1299200 -389.39672 -389.39672 16.333209 45.743228 26.431653 -23.175253 -389.39672 0 1299300 -389.397 -389.397 -0.59802808 -0.31567582 -0.97859025 -0.49981818 -389.397 0 1299400 -389.397 -389.397 0.032633202 0.1160581 -0.084350662 0.066192165 -389.397 0 1299500 -389.397 -389.397 0.034659646 0.035026903 0.031164003 0.037788032 -389.397 0 1299600 -389.397 -389.397 0.0018861305 0.004558427 0.0074991076 -0.0063991431 -389.397 0 1299700 -389.397 -389.397 0.0006522733 0.00049219271 0.00070661759 0.0007580096 -389.397 0 1299800 -389.397 -389.397 1.6608565e-06 -2.2114879e-06 3.7992033e-06 3.3948543e-06 -389.397 0 1299900 -389.397 -389.397 -2.3049184e-08 -1.0670152e-06 -9.1327981e-07 1.9111475e-06 -389.397 0 1299946 -389.397 -389.397 3.36626e-07 -1.8384381e-07 3.5685648e-07 8.3686534e-07 -389.397 0 Loop time of 0.475639 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 = -389.393106402 -389.397004589 -389.397004589 Force two-norm initial, final = 0.633844 1.10432e-09 Force max component initial, final = 0.564866 9.94224e-10 Final line search alpha, max atom move = 1 9.94224e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39597 | 0.39597 | 0.39597 | 0.0 | 83.25 Neigh | 0.022416 | 0.022416 | 0.022416 | 0.0 | 4.71 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 3.08 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.04194 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1299946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299946 -389.45212 -389.45212 -124.95857 -51.722437 -51.79669 -271.35657 -389.45212 0 1300000 -389.4539 -389.4539 -6.419994 -12.901719 17.741062 -24.099325 -389.4539 0 1300100 -389.45395 -389.45395 -1.1050813 -1.7645728 0.54208841 -2.0927595 -389.45395 0 1300200 -389.45395 -389.45395 -0.50738906 -1.8886437 -0.42240105 0.78887756 -389.45395 0 1300300 -389.45395 -389.45395 -0.6439671 1.1541575 -2.1686737 -0.91738516 -389.45395 0 1300400 -389.45395 -389.45395 0.37224758 0.67174374 -0.14980231 0.59480131 -389.45395 0 1300500 -389.45395 -389.45395 -0.0096790226 -0.15513472 -0.069686422 0.19578408 -389.45395 0 1300600 -389.45395 -389.45395 0.010020174 0.0097413978 -0.17687154 0.19719067 -389.45395 0 1300700 -389.45395 -389.45395 -0.00098246041 -0.0010121862 -0.00025729757 -0.0016778974 -389.45395 0 1300800 -389.45395 -389.45395 -6.9558005e-06 -7.9507359e-06 -1.5115341e-05 2.1986758e-06 -389.45395 0 1300900 -389.45395 -389.45395 -1.6165416e-08 1.0617755e-07 2.8267283e-08 -1.8294108e-07 -389.45395 0 1301000 -389.45395 -389.45395 -8.8226826e-09 -6.6679735e-08 -2.0872889e-07 2.4894057e-07 -389.45395 0 1301040 -389.45395 -389.45395 8.781753e-09 7.5665147e-09 1.2390642e-08 6.3881025e-09 -389.45395 0 Loop time of 0.665435 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45212256 -389.453952189 -389.453952189 Force two-norm initial, final = 0.366982 2.67328e-11 Force max component initial, final = 0.322248 1.47117e-11 Final line search alpha, max atom move = 1 1.47117e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56255 | 0.56255 | 0.56255 | 0.0 | 84.54 Neigh | 0.022452 | 0.022452 | 0.022452 | 0.0 | 3.37 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.13 Other | | 0.05939 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1301040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301040 -389.47883 -389.47883 -24.490958 47.849171 -29.453171 -91.868872 -389.47883 0 1301100 -389.47913 -389.47913 -1.0021867 -1.5281975 -3.9792177 2.5008551 -389.47913 0 1301200 -389.47914 -389.47914 -0.54037321 2.0153961 -2.5806644 -1.0558514 -389.47914 0 1301300 -389.47914 -389.47914 0.62124346 0.78455771 0.82552784 0.25364483 -389.47914 0 1301400 -389.47914 -389.47914 0.01130238 -0.14202358 -0.16746381 0.34339453 -389.47914 0 1301500 -389.47914 -389.47914 0.00029172665 -0.010818227 0.0029454269 0.00874798 -389.47914 0 1301562 -389.47914 -389.47914 -0.0019067874 -0.0033114024 -0.0038748763 0.0014659166 -389.47914 0 Loop time of 0.314011 on 1 procs for 522 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 = -389.478833419 -389.479138842 -389.479138842 Force two-norm initial, final = 0.143484 1.52825e-05 Force max component initial, final = 0.109078 4.60083e-06 Final line search alpha, max atom move = 1 4.60083e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26685 | 0.26685 | 0.26685 | 0.0 | 84.98 Neigh | 0.0087235 | 0.0087235 | 0.0087235 | 0.0 | 2.78 Comm | 0.0097535 | 0.0097535 | 0.0097535 | 0.0 | 3.11 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.13 Other | | 0.02821 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301562 -389.47085 -389.47085 -48.567407 23.35873 -122.68015 -46.380803 -389.47085 0 1301600 -389.47099 -389.47099 0.27504758 0.48462544 1.8174664 -1.4769491 -389.47099 0 1301700 -389.47099 -389.47099 0.16251004 0.13038251 0.050593396 0.3065542 -389.47099 0 1301800 -389.47099 -389.47099 0.008510691 0.011627734 0.044930766 -0.031026426 -389.47099 0 1301900 -389.47099 -389.47099 0.019011923 0.011675215 0.065663281 -0.020302727 -389.47099 0 1302000 -389.47099 -389.47099 -0.00105105 -0.00020292156 -0.0014151352 -0.0015350934 -389.47099 0 1302100 -389.47099 -389.47099 -1.2985815e-07 -1.8757083e-07 1.1154536e-06 -1.3174573e-06 -389.47099 0 1302200 -389.47099 -389.47099 6.9725352e-09 1.2759385e-08 1.0056991e-08 -1.8987708e-09 -389.47099 0 1302254 -389.47099 -389.47099 -1.2502174e-09 -2.2487407e-09 -7.4172389e-09 5.9153275e-09 -389.47099 0 Loop time of 0.404421 on 1 procs for 692 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 = -389.47085015 -389.47099468 -389.47099468 Force two-norm initial, final = 0.165714 1.58278e-11 Force max component initial, final = 0.145655 8.80671e-12 Final line search alpha, max atom move = 1 8.80671e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35424 | 0.35424 | 0.35424 | 0.0 | 87.59 Neigh | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.15 Comm | 0.011716 | 0.011716 | 0.011716 | 0.0 | 2.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.12 Other | | 0.03727 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1302254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302254 -389.43155 -389.43155 69.090588 82.438467 -46.858681 171.69198 -389.43155 0 1302300 -389.43271 -389.43271 -3.9396118 -4.2701859 -4.9460499 -2.6025996 -389.43271 0 1302400 -389.43273 -389.43273 -1.1027694 0.36607773 -2.4977689 -1.1766171 -389.43273 0 1302500 -389.43273 -389.43273 0.018201366 0.014317736 0.027507498 0.012778863 -389.43273 0 1302573 -389.43273 -389.43273 -0.00013092342 -0.00024310934 0.00013339483 -0.00028305576 -389.43273 0 Loop time of 0.197802 on 1 procs for 319 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 = -389.431546379 -389.432726118 -389.432726118 Force two-norm initial, final = 0.271333 2.02054e-06 Force max component initial, final = 0.203832 4.77115e-07 Final line search alpha, max atom move = 1 4.77115e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16375 | 0.16375 | 0.16375 | 0.0 | 82.78 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 5.08 Comm | 0.0062714 | 0.0062714 | 0.0062714 | 0.0 | 3.17 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.12 Other | | 0.01745 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 1302573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302573 -389.36783 -389.36783 139.3486 56.851322 18.73409 342.46039 -389.36783 0 1302600 -389.37007 -389.37007 -10.054662 -7.6196923 -6.9006211 -15.643672 -389.37007 0 1302700 -389.37017 -389.37017 -1.9484074 -3.6206752 -2.1159186 -0.10862854 -389.37017 0 1302800 -389.37018 -389.37018 0.32586126 0.45249289 0.30281661 0.22227429 -389.37018 0 1302900 -389.37018 -389.37018 -0.0050644255 -0.012295209 -0.0085717216 0.0056736539 -389.37018 0 1303000 -389.37018 -389.37018 -8.6331827e-07 6.9750173e-05 -5.1022845e-05 -2.1317282e-05 -389.37018 0 1303100 -389.37018 -389.37018 1.4080444e-07 -2.2022113e-06 5.1435495e-06 -2.5189249e-06 -389.37018 0 1303200 -389.37018 -389.37018 -1.1489227e-09 -8.9326118e-08 2.4772343e-09 8.3402116e-08 -389.37018 0 1303300 -389.37018 -389.37018 -1.1013939e-08 -1.6435517e-08 -5.0330924e-09 -1.1573207e-08 -389.37018 0 1303377 -389.37018 -389.37018 -1.3532137e-08 -2.5083061e-08 8.0836915e-09 -2.3597041e-08 -389.37018 0 Loop time of 0.49839 on 1 procs for 804 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 = -389.367825119 -389.370178059 -389.370178059 Force two-norm initial, final = 0.454186 4.25647e-11 Force max component initial, final = 0.406609 2.97894e-11 Final line search alpha, max atom move = 1 2.97894e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41725 | 0.41725 | 0.41725 | 0.0 | 83.72 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 4.07 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 3.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.0447 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1303377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303377 -389.28799 -389.28799 188.82466 33.609671 67.29595 465.56836 -389.28799 0 1303400 -389.29109 -389.29109 0.96684104 3.0280032 11.507904 -11.635384 -389.29109 0 1303500 -389.29137 -389.29137 -0.59252376 -3.372774 -4.8528245 6.4480272 -389.29137 0 1303600 -389.29137 -389.29137 0.051691496 -0.25256499 -0.17138258 0.57902206 -389.29137 0 1303700 -389.29137 -389.29137 0.45200615 0.34871406 0.8448683 0.16243608 -389.29137 0 1303800 -389.29137 -389.29137 0.011981534 0.0040799951 -0.0026781972 0.034542803 -389.29137 0 1303822 -389.29137 -389.29137 0.0033015839 -0.012205378 0.017536109 0.0045740208 -389.29137 0 Loop time of 0.285575 on 1 procs for 445 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 = -389.287991948 -389.291374697 -389.291374697 Force two-norm initial, final = 0.601935 2.91354e-05 Force max component initial, final = 0.552886 2.08305e-05 Final line search alpha, max atom move = 1 2.08305e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2286 | 0.2286 | 0.2286 | 0.0 | 80.05 Neigh | 0.022671 | 0.022671 | 0.022671 | 0.0 | 7.94 Comm | 0.0092876 | 0.0092876 | 0.0092876 | 0.0 | 3.25 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.12 Other | | 0.0246 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1303822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303822 -389.20144 -389.20144 227.80979 42.211568 97.656947 543.56086 -389.20144 0 1303900 -389.20547 -389.20547 24.349729 13.485655 27.142449 32.421083 -389.20547 0 1304000 -389.20552 -389.20552 2.3201279 5.6507936 -1.6680097 2.9775997 -389.20552 0 1304100 -389.20552 -389.20552 0.81431193 0.97761676 0.67125084 0.79406821 -389.20552 0 1304200 -389.20552 -389.20552 -0.0014144602 -0.0034517396 -0.0053338261 0.0045421851 -389.20552 0 1304300 -389.20552 -389.20552 -0.00095490872 -0.0019988113 -0.00098060016 0.0001146853 -389.20552 0 1304400 -389.20552 -389.20552 -0.00014200036 -0.00081406357 -0.0021262432 0.0025143057 -389.20552 0 1304500 -389.20552 -389.20552 1.9851503e-05 -9.9616862e-05 -0.00023416036 0.00039333173 -389.20552 0 1304600 -389.20552 -389.20552 -4.1279032e-06 -2.1869981e-05 1.4270533e-05 -4.784261e-06 -389.20552 0 1304700 -389.20552 -389.20552 2.2097765e-08 1.9915325e-08 2.5495266e-08 2.0882703e-08 -389.20552 0 1304704 -389.20552 -389.20552 4.2625921e-09 -6.5749132e-09 1.3126428e-09 1.8050047e-08 -389.20552 0 Loop time of 0.552273 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 = -389.201438742 -389.205522818 -389.205522818 Force two-norm initial, final = 0.698691 2.72944e-11 Force max component initial, final = 0.64568 2.14389e-11 Final line search alpha, max atom move = 1 2.14389e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45481 | 0.45481 | 0.45481 | 0.0 | 82.35 Neigh | 0.030351 | 0.030351 | 0.030351 | 0.0 | 5.50 Comm | 0.017543 | 0.017543 | 0.017543 | 0.0 | 3.18 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.04879 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1304704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304704 -389.11752 -389.11752 244.98822 81.784905 105.21919 547.96057 -389.11752 0 1304800 -389.12149 -389.12149 -1.1034129 -0.50537094 -1.8972979 -0.90756988 -389.12149 0 1304900 -389.12151 -389.12151 -1.3030879 -1.1210082 -1.032533 -1.7557227 -389.12151 0 1305000 -389.12152 -389.12152 -0.14848206 -0.46054001 -0.076852793 0.091946622 -389.12152 0 1305100 -389.12152 -389.12152 -0.46125653 -0.38817441 -0.15469739 -0.84089779 -389.12152 0 1305200 -389.12152 -389.12152 0.0084921237 0.0093522761 0.0075808377 0.0085432574 -389.12152 0 1305300 -389.12152 -389.12152 8.2398328e-05 0.00082981172 -0.00046680602 -0.00011581072 -389.12152 0 1305331 -389.12152 -389.12152 -2.5815836e-06 3.2159662e-05 -5.0082245e-05 1.0177832e-05 -389.12152 0 Loop time of 0.38394 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117516408 -389.121515194 -389.121515194 Force two-norm initial, final = 0.707182 1.32945e-07 Force max component initial, final = 0.651128 5.95365e-08 Final line search alpha, max atom move = 1 5.95365e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3189 | 0.3189 | 0.3189 | 0.0 | 83.06 Neigh | 0.019201 | 0.019201 | 0.019201 | 0.0 | 5.00 Comm | 0.011683 | 0.011683 | 0.011683 | 0.0 | 3.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.13 Other | | 0.03355 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1305331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305331 -389.04369 -389.04369 248.19981 131.32003 96.714552 516.56486 -389.04369 0 1305400 -389.04715 -389.04715 0.12826152 0.040173601 1.945986 -1.601375 -389.04715 0 1305500 -389.04724 -389.04724 0.26102725 0.26208669 0.39127605 0.129719 -389.04724 0 1305600 -389.04724 -389.04724 -0.18506014 -0.37145314 -0.53515753 0.35143024 -389.04724 0 1305700 -389.04724 -389.04724 0.04868253 0.055740873 0.027459627 0.06284709 -389.04724 0 1305800 -389.04724 -389.04724 -0.19873033 -0.13501083 -0.014899792 -0.44628037 -389.04724 0 1305900 -389.04724 -389.04724 -0.016928177 -0.0092192439 -0.025134244 -0.016431042 -389.04724 0 1306000 -389.04724 -389.04724 -0.090421391 -0.16224014 -0.0007257139 -0.10829832 -389.04724 0 1306100 -389.04724 -389.04724 -0.0063396801 -0.04092422 0.076599878 -0.054694699 -389.04724 0 1306200 -389.04724 -389.04724 -0.00093378712 -0.00087492668 -0.0021401611 0.00021372643 -389.04724 0 1306300 -389.04724 -389.04724 -1.9087995e-05 -2.5882074e-05 -5.327051e-06 -2.6054861e-05 -389.04724 0 1306400 -389.04724 -389.04724 -1.0626191e-08 -1.1728098e-08 1.1665383e-08 -3.1815857e-08 -389.04724 0 1306500 -389.04724 -389.04724 -8.3315452e-08 -8.2146616e-08 -2.9971183e-08 -1.3782856e-07 -389.04724 0 1306600 -389.04724 -389.04724 -3.9041564e-10 1.3785842e-09 9.0352017e-10 -3.4533513e-09 -389.04724 0 1306633 -389.04724 -389.04724 -3.4481885e-09 3.1294973e-09 -9.5717171e-09 -3.9023457e-09 -389.04724 0 Loop time of 0.785759 on 1 procs for 1302 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 = -389.043686641 -389.04724128 -389.04724128 Force two-norm initial, final = 0.674913 1.3236e-11 Force max component initial, final = 0.614057 1.13841e-11 Final line search alpha, max atom move = 1 1.13841e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 84.65 Neigh | 0.025837 | 0.025837 | 0.025837 | 0.0 | 3.29 Comm | 0.023503 | 0.023503 | 0.023503 | 0.0 | 2.99 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.13 Other | | 0.07007 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 88 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 : 1306633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306633 -388.98493 -388.98493 206.87804 100.11394 69.835392 450.6848 -388.98493 0 1306700 -388.9875 -388.9875 15.432113 -0.81583658 18.712521 28.399655 -388.9875 0 1306800 -388.9876 -388.9876 0.052195948 0.17246014 -0.062313743 0.046441446 -388.9876 0 1306900 -388.9876 -388.9876 0.22603521 0.32225511 0.27538021 0.080470313 -388.9876 0 1307000 -388.9876 -388.9876 -0.043653007 -0.024022808 -0.023036671 -0.083899542 -388.9876 0 1307100 -388.9876 -388.9876 0.031226078 -0.026832268 -0.046570203 0.16708071 -388.9876 0 1307200 -388.9876 -388.9876 0.090930156 0.13336802 0.10623431 0.033188131 -388.9876 0 1307300 -388.9876 -388.9876 0.020605582 0.056752076 0.099179295 -0.094114626 -388.9876 0 1307400 -388.9876 -388.9876 -0.087690165 -0.12407464 -0.077867873 -0.061127976 -388.9876 0 1307500 -388.9876 -388.9876 1.32125e-05 -0.00026555779 0.00078017837 -0.00047498308 -388.9876 0 1307600 -388.9876 -388.9876 -3.1553173e-06 9.9852669e-06 7.593016e-07 -2.021052e-05 -388.9876 0 1307632 -388.9876 -388.9876 5.8437333e-06 3.4209323e-05 -5.4083676e-05 3.7405553e-05 -388.9876 0 Loop time of 0.611556 on 1 procs for 999 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984932012 -388.987596581 -388.987596581 Force two-norm initial, final = 0.57903 8.94416e-08 Force max component initial, final = 0.535972 6.435e-08 Final line search alpha, max atom move = 1 6.435e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51138 | 0.51138 | 0.51138 | 0.0 | 83.62 Neigh | 0.027029 | 0.027029 | 0.027029 | 0.0 | 4.42 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 3.05 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.12 Other | | 0.05353 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 93 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 : 1307632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307632 -388.93841 -388.93841 97.029239 -43.62288 14.772604 319.93799 -388.93841 0 1307700 -388.93977 -388.93977 -8.2111634 7.6335586 -0.60193949 -31.665109 -388.93977 0 1307800 -388.93982 -388.93982 1.1181869 1.1219915 1.2123042 1.0202649 -388.93982 0 1307900 -388.93982 -388.93982 0.24492449 0.33725186 -0.8097849 1.2073065 -388.93982 0 1308000 -388.93982 -388.93982 0.0013761894 -0.029221805 0.018989916 0.014360458 -388.93982 0 1308100 -388.93982 -388.93982 0.0011898327 0.0042931895 0.00028444151 -0.001008133 -388.93982 0 1308200 -388.93982 -388.93982 0.00018809504 0.0001692528 0.00056641747 -0.00017138516 -388.93982 0 1308300 -388.93982 -388.93982 2.2616736e-06 2.6657976e-06 3.1343263e-06 9.8489674e-07 -388.93982 0 1308382 -388.93982 -388.93982 1.1717752e-07 4.7474677e-07 7.9005496e-08 -2.0221972e-07 -388.93982 0 Loop time of 0.47006 on 1 procs for 750 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938412842 -388.939817652 -388.939817652 Force two-norm initial, final = 0.400326 8.1444e-10 Force max component initial, final = 0.380629 5.64996e-10 Final line search alpha, max atom move = 1 5.64996e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39225 | 0.39225 | 0.39225 | 0.0 | 83.45 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 4.41 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 3.10 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04179 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1308382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308382 -388.90473 -388.90473 136.44062 92.611226 12.049944 304.66068 -388.90473 0 1308400 -388.90563 -388.90563 28.423645 51.549994 -5.0525085 38.773449 -388.90563 0 1308500 -388.90598 -388.90598 1.8053759 -1.9432611 5.4451473 1.9142415 -388.90598 0 1308600 -388.90599 -388.90599 -0.048136625 -0.23838877 0.12362691 -0.029648015 -388.90599 0 1308700 -388.90599 -388.90599 0.037041161 0.037464824 0.037404835 0.036253823 -388.90599 0 1308800 -388.90599 -388.90599 0.013417811 0.012769469 0.015557842 0.011926121 -388.90599 0 1308848 -388.90599 -388.90599 7.3775606e-05 -0.0004702706 -0.00043736006 0.0011289575 -388.90599 0 Loop time of 0.291546 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90472853 -388.905993935 -388.905993935 Force two-norm initial, final = 0.390885 1.56589e-06 Force max component initial, final = 0.362543 1.34334e-06 Final line search alpha, max atom move = 1 1.34334e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23682 | 0.23682 | 0.23682 | 0.0 | 81.23 Neigh | 0.020141 | 0.020141 | 0.020141 | 0.0 | 6.91 Comm | 0.0092111 | 0.0092111 | 0.0092111 | 0.0 | 3.16 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.12 Other | | 0.02494 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 1308848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308848 -388.88892 -388.88892 205.90867 274.08603 26.511879 317.1281 -388.88892 0 1308900 -388.89018 -388.89018 -105.97266 -93.942688 -126.00762 -97.967672 -388.89018 0 1309000 -388.89031 -388.89031 -0.013600801 -3.1264908 1.5578491 1.5278394 -388.89031 0 1309100 -388.89031 -388.89031 0.64770372 0.73666827 1.23084 -0.024397131 -388.89031 0 1309200 -388.89031 -388.89031 0.23822709 -0.39911631 -0.21364907 1.3274466 -388.89031 0 1309300 -388.89031 -388.89031 0.056293662 0.077721581 0.049382227 0.041777177 -388.89031 0 1309400 -388.89031 -388.89031 -1.8309618e-05 1.6892992e-05 3.3819458e-05 -0.0001056413 -388.89031 0 1309500 -388.89031 -388.89031 2.9483206e-06 -1.1254093e-05 4.7913047e-05 -2.7813992e-05 -388.89031 0 1309600 -388.89031 -388.89031 4.0558244e-07 4.7342351e-07 3.7937895e-07 3.6394485e-07 -388.89031 0 1309700 -388.89031 -388.89031 -7.562176e-08 -1.0364519e-07 -7.4804245e-08 -4.8415849e-08 -388.89031 0 1309800 -388.89031 -388.89031 -7.1601645e-09 -6.0003892e-09 -1.3590066e-08 -1.8900385e-09 -388.89031 0 1309900 -388.89031 -388.89031 -2.7907037e-09 -5.6171557e-09 -3.0344047e-09 2.7944938e-10 -388.89031 0 1309970 -388.89031 -388.89031 4.0306251e-09 8.5472461e-09 4.0860135e-09 -5.4138438e-10 -388.89031 0 Loop time of 0.668372 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888922171 -388.890313192 -388.890313192 Force two-norm initial, final = 0.506797 1.17171e-11 Force max component initial, final = 0.377504 1.01768e-11 Final line search alpha, max atom move = 1 1.01768e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5731 | 0.5731 | 0.5731 | 0.0 | 85.75 Neigh | 0.012536 | 0.012536 | 0.012536 | 0.0 | 1.88 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 3.00 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.14 Other | | 0.06155 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309970 -388.88848 -388.88848 -19.334023 3.1553364 -16.651692 -44.505712 -388.88848 0 1310000 -388.88848 -388.88848 -2.5547653 -4.340402 -2.4847643 -0.83912949 -388.88848 0 1310100 -388.88849 -388.88849 -1.483109 -0.7478882 -2.560133 -1.1413059 -388.88849 0 1310200 -388.88849 -388.88849 -0.74790024 -0.97574149 -1.2777442 0.0097849214 -388.88849 0 1310300 -388.88849 -388.88849 -0.39291711 -0.38898644 -0.056453298 -0.7333116 -388.88849 0 1310400 -388.88849 -388.88849 -0.10076312 -0.10588118 -0.1003056 -0.096102598 -388.88849 0 1310500 -388.88849 -388.88849 -4.0395257e-05 -6.5242871e-05 -0.00012636906 7.0426165e-05 -388.88849 0 1310600 -388.88849 -388.88849 8.0078397e-05 9.0539288e-05 7.8908139e-05 7.0787763e-05 -388.88849 0 1310700 -388.88849 -388.88849 7.3042327e-07 -1.0525633e-05 8.0421331e-06 4.6747694e-06 -388.88849 0 1310800 -388.88849 -388.88849 8.3623985e-09 2.2130224e-08 1.0315262e-08 -7.3582902e-09 -388.88849 0 1310900 -388.88849 -388.88849 6.6186492e-09 1.3102016e-08 9.7413824e-09 -2.9874507e-09 -388.88849 0 1310971 -388.88849 -388.88849 -6.9211966e-09 -3.5907401e-09 -7.5662903e-09 -9.6065593e-09 -388.88849 0 Loop time of 0.595205 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888476119 -388.888486625 -388.888486625 Force two-norm initial, final = 0.0570126 2.47649e-11 Force max component initial, final = 0.053003 1.14409e-11 Final line search alpha, max atom move = 1 1.14409e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51795 | 0.51795 | 0.51795 | 0.0 | 87.02 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.30 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.97 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.13 Other | | 0.05686 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1310971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310971 -388.89673 -388.89673 -123.48802 -157.33882 -30.564173 -182.56107 -388.89673 0 1311000 -388.89706 -388.89706 -6.350945 2.100294 -8.4828348 -12.670294 -388.89706 0 1311100 -388.89712 -388.89712 -4.5139721 -4.6476842 -4.6692432 -4.224989 -388.89712 0 1311200 -388.89713 -388.89713 0.086286467 0.13270203 0.010525227 0.11563215 -388.89713 0 1311300 -388.89713 -388.89713 0.0030144226 0.01202586 -0.0054761175 0.0024935253 -388.89713 0 1311400 -388.89713 -388.89713 -0.0023056311 -0.0011332419 -0.0019842744 -0.0037993769 -388.89713 0 1311500 -388.89713 -388.89713 -2.2574318e-06 -3.0736263e-06 -1.5339521e-06 -2.1647171e-06 -388.89713 0 1311541 -388.89713 -388.89713 8.9506636e-08 8.6918843e-08 1.2195167e-07 5.9649393e-08 -388.89713 0 Loop time of 0.346986 on 1 procs for 570 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896731704 -388.897128358 -388.897128358 Force two-norm initial, final = 0.293889 7.87083e-10 Force max component initial, final = 0.21741 1.93925e-10 Final line search alpha, max atom move = 1 1.93925e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28888 | 0.28888 | 0.28888 | 0.0 | 83.26 Neigh | 0.015298 | 0.015298 | 0.015298 | 0.0 | 4.41 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 3.15 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.12 Other | | 0.03137 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1311541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311541 -388.92065 -388.92065 -143.63903 -166.38916 -25.693714 -238.8342 -388.92065 0 1311600 -388.92142 -388.92142 -0.42266052 -1.6179912 0.72089271 -0.37088302 -388.92142 0 1311700 -388.92143 -388.92143 0.70267747 0.12189563 2.006217 -0.020080211 -388.92143 0 1311800 -388.92143 -388.92143 0.27790169 0.30624653 0.29828542 0.22917313 -388.92143 0 1311900 -388.92143 -388.92143 0.0011427632 0.0046915108 -0.00033426868 -0.00092895267 -388.92143 0 1312000 -388.92143 -388.92143 -9.4444778e-05 -0.0015966108 -0.00018801607 0.0015012926 -388.92143 0 1312100 -388.92143 -388.92143 -3.6057094e-05 -3.4325487e-05 -2.0296398e-05 -5.3549397e-05 -388.92143 0 1312131 -388.92143 -388.92143 1.4378614e-06 4.5882756e-07 6.422123e-06 -2.5673663e-06 -388.92143 0 Loop time of 0.350245 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 = -388.920653538 -388.921432994 -388.921432994 Force two-norm initial, final = 0.35739 9.79013e-09 Force max component initial, final = 0.284365 7.64378e-09 Final line search alpha, max atom move = 1 7.64378e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30161 | 0.30161 | 0.30161 | 0.0 | 86.11 Neigh | 0.0052807 | 0.0052807 | 0.0052807 | 0.0 | 1.51 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 2.99 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.03231 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1312131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312131 -388.95787 -388.95787 -88.405957 -16.739307 -20.067198 -228.41137 -388.95787 0 1312200 -388.95865 -388.95865 -0.43914724 1.2031175 5.0125194 -7.5330786 -388.95865 0 1312300 -388.95866 -388.95866 -0.076492312 0.3734838 -0.32390965 -0.27905109 -388.95866 0 1312400 -388.95866 -388.95866 0.23421592 0.29428836 0.15518225 0.25317714 -388.95866 0 1312500 -388.95866 -388.95866 -0.023597712 -0.028424842 -0.033652353 -0.0087159415 -388.95866 0 1312600 -388.95866 -388.95866 -0.00023898394 -0.00062424373 -6.1994094e-05 -3.0713999e-05 -388.95866 0 1312700 -388.95866 -388.95866 -4.5783979e-07 -4.8283419e-07 -7.5160865e-07 -1.3907652e-07 -388.95866 0 1312712 -388.95866 -388.95866 -4.1396201e-06 -4.4703152e-06 -2.3449516e-06 -5.6035936e-06 -388.95866 0 Loop time of 0.35098 on 1 procs for 581 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 = -388.957871814 -388.958664079 -388.958664079 Force two-norm initial, final = 0.28792 9.06311e-09 Force max component initial, final = 0.271891 6.67065e-09 Final line search alpha, max atom move = 1 6.67065e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29268 | 0.29268 | 0.29268 | 0.0 | 83.39 Neigh | 0.015642 | 0.015642 | 0.015642 | 0.0 | 4.46 Comm | 0.010889 | 0.010889 | 0.010889 | 0.0 | 3.10 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.13 Other | | 0.03122 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312712 -389.00377 -389.00377 -96.718679 16.725628 -35.551945 -271.32972 -389.00377 0 1312800 -389.00498 -389.00498 -0.71858308 -0.50343895 -1.4146733 -0.23763703 -389.00498 0 1312900 -389.00499 -389.00499 -0.36852326 -0.23961566 -0.72496303 -0.14099109 -389.00499 0 1313000 -389.00499 -389.00499 -0.032639026 0.02110884 -0.091735751 -0.027290166 -389.00499 0 1313100 -389.00499 -389.00499 -0.00031936392 0.00092632523 0.0055710493 -0.0074554663 -389.00499 0 1313200 -389.00499 -389.00499 -0.00038191335 -0.00038730417 -0.00036583985 -0.00039259603 -389.00499 0 1313300 -389.00499 -389.00499 -2.6816796e-06 3.5708045e-06 -4.2023593e-06 -7.413484e-06 -389.00499 0 1313400 -389.00499 -389.00499 -2.1919522e-08 -4.0462064e-08 -2.5527709e-08 2.3120791e-10 -389.00499 0 1313450 -389.00499 -389.00499 3.4264255e-10 -1.6370861e-09 -3.1542241e-10 2.9804362e-09 -389.00499 0 Loop time of 0.443406 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003772781 -389.004991417 -389.004991417 Force two-norm initial, final = 0.345104 5.16982e-12 Force max component initial, final = 0.322929 3.54747e-12 Final line search alpha, max atom move = 1 3.54747e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37757 | 0.37757 | 0.37757 | 0.0 | 85.15 Neigh | 0.010928 | 0.010928 | 0.010928 | 0.0 | 2.46 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 3.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.13 Other | | 0.04086 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313450 -389.06007 -389.06007 -224.41099 -199.36775 -89.154907 -384.71032 -389.06007 0 1313500 -389.06243 -389.06243 6.5376051 -23.897599 25.92742 17.582995 -389.06243 0 1313600 -389.06248 -389.06248 1.537168 -1.0042066 2.8753907 2.74032 -389.06248 0 1313700 -389.06249 -389.06249 0.1652881 0.22455584 0.22272214 0.048586324 -389.06249 0 1313800 -389.06249 -389.06249 0.13629439 0.22502909 -0.062523113 0.24637719 -389.06249 0 1313900 -389.06249 -389.06249 -0.065809545 0.010017195 0.039788319 -0.24723415 -389.06249 0 1314000 -389.06249 -389.06249 -0.0029404449 -0.0023906546 -0.0014140962 -0.005016584 -389.06249 0 1314100 -389.06249 -389.06249 -2.6673221e-06 -1.2242324e-05 1.5273599e-05 -1.1033242e-05 -389.06249 0 1314200 -389.06249 -389.06249 7.1848699e-08 -1.1264201e-06 7.3513879e-07 6.0682746e-07 -389.06249 0 1314300 -389.06249 -389.06249 1.4677727e-07 2.2139601e-07 1.1083753e-07 1.0809828e-07 -389.06249 0 1314355 -389.06249 -389.06249 -2.4347509e-09 -2.858701e-09 -3.3613453e-09 -1.0842065e-09 -389.06249 0 Loop time of 0.542159 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060066759 -389.062488903 -389.062488903 Force two-norm initial, final = 0.550101 6.40869e-12 Force max component initial, final = 0.457788 3.99822e-12 Final line search alpha, max atom move = 1 3.99822e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45889 | 0.45889 | 0.45889 | 0.0 | 84.64 Neigh | 0.016781 | 0.016781 | 0.016781 | 0.0 | 3.10 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 3.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.13 Other | | 0.04911 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1314355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314355 -389.1271 -389.1271 -215.07268 -152.4478 -88.049252 -404.721 -389.1271 0 1314400 -389.12983 -389.12983 0.87073918 -9.4221631 -7.0169144 19.051295 -389.12983 0 1314500 -389.12991 -389.12991 -0.089029261 0.40288405 -0.21890984 -0.45106199 -389.12991 0 1314600 -389.12992 -389.12992 -0.046013514 -0.015775699 -0.030011252 -0.092253591 -389.12992 0 1314700 -389.12992 -389.12992 -0.0044644437 0.055528324 0.017382969 -0.086304624 -389.12992 0 1314800 -389.12992 -389.12992 -9.8576181e-06 -0.00094850737 0.0016737568 -0.00075482228 -389.12992 0 1314900 -389.12992 -389.12992 3.467124e-07 2.2487696e-05 -1.254816e-05 -8.8993985e-06 -389.12992 0 1315000 -389.12992 -389.12992 1.1903773e-07 1.0891346e-07 1.5408781e-07 9.4111914e-08 -389.12992 0 1315010 -389.12992 -389.12992 3.8504841e-08 5.7540456e-08 2.9792871e-08 2.8181196e-08 -389.12992 0 Loop time of 0.413495 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 = -389.127102395 -389.129917662 -389.129917662 Force two-norm initial, final = 0.55391 1.37145e-10 Force max component initial, final = 0.481433 6.84294e-11 Final line search alpha, max atom move = 1 6.84294e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33446 | 0.33446 | 0.33446 | 0.0 | 80.89 Neigh | 0.029368 | 0.029368 | 0.029368 | 0.0 | 7.10 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 3.18 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.13 Other | | 0.03586 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 98 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 : 1315010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315010 -389.19956 -389.19956 -295.40011 -158.63824 -91.510443 -636.05166 -389.19956 0 1315100 -389.20471 -389.20471 17.170026 32.221609 7.7485764 11.539892 -389.20471 0 1315200 -389.20483 -389.20483 -1.2037022 -1.0832387 -2.3380673 -0.18980063 -389.20483 0 1315300 -389.20483 -389.20483 -1.1642304 -2.6365153 -0.99013438 0.13395835 -389.20483 0 1315400 -389.20483 -389.20483 -0.10040596 -0.08669322 -0.038272869 -0.1762518 -389.20483 0 1315500 -389.20483 -389.20483 0.050504471 0.050598514 0.056943671 0.043971229 -389.20483 0 1315600 -389.20483 -389.20483 0.014719637 0.020293686 0.010696257 0.013168969 -389.20483 0 1315664 -389.20483 -389.20483 0.00041693436 0.00062416481 0.00044122423 0.00018541406 -389.20483 0 Loop time of 0.414791 on 1 procs for 654 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 = -389.199556022 -389.204830101 -389.204830101 Force two-norm initial, final = 0.813227 2.75881e-06 Force max component initial, final = 0.756363 7.4182e-07 Final line search alpha, max atom move = 1 7.4182e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33218 | 0.33218 | 0.33218 | 0.0 | 80.08 Neigh | 0.032388 | 0.032388 | 0.032388 | 0.0 | 7.81 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 3.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.03603 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1315664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315664 -389.27907 -389.27907 -264.31218 -105.11201 -69.904487 -617.92005 -389.27907 0 1315700 -389.2834 -389.2834 -4.5977856 -62.155738 56.696758 -8.334377 -389.2834 0 1315800 -389.28381 -389.28381 -0.85957293 -1.0279876 -0.74675955 -0.80397166 -389.28381 0 1315900 -389.28382 -389.28382 -0.94335428 -0.61891906 -0.72704047 -1.4841033 -389.28382 0 1316000 -389.28382 -389.28382 -1.4303305 -2.6880813 -1.0149093 -0.588001 -389.28382 0 1316100 -389.28382 -389.28382 -0.35484708 -0.36652903 -0.35204228 -0.34596994 -389.28382 0 1316200 -389.28382 -389.28382 0.077807024 0.065502525 0.082244441 0.085674106 -389.28382 0 1316239 -389.28382 -389.28382 0.0077575889 0.016477377 0.0026083406 0.0041870486 -389.28382 0 Loop time of 0.35976 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279073689 -389.283817897 -389.283817897 Force two-norm initial, final = 0.777693 2.54955e-05 Force max component initial, final = 0.734406 1.95733e-05 Final line search alpha, max atom move = 1 1.95733e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29829 | 0.29829 | 0.29829 | 0.0 | 82.91 Neigh | 0.016192 | 0.016192 | 0.016192 | 0.0 | 4.50 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 3.19 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.12 Other | | 0.03328 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1316239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316239 -389.35249 -389.35249 -186.79254 -62.698502 -29.559753 -468.11937 -389.35249 0 1316300 -389.35553 -389.35553 2.313141 13.636297 18.079813 -24.776686 -389.35553 0 1316400 -389.35561 -389.35561 -0.19911085 -0.59966937 -0.4298081 0.43214491 -389.35561 0 1316500 -389.35561 -389.35561 -0.71565678 -0.10005667 -0.57292828 -1.4739854 -389.35561 0 1316600 -389.35561 -389.35561 -0.28742266 -0.30001548 -0.22769631 -0.33455617 -389.35561 0 1316700 -389.35561 -389.35561 0.05175208 0.028892079 0.050768047 0.075596114 -389.35561 0 1316800 -389.35561 -389.35561 0.005119463 0.014188702 -0.01084137 0.012011056 -389.35561 0 1316900 -389.35561 -389.35561 0.0026927796 0.0045828151 -0.011378669 0.014874193 -389.35561 0 1317000 -389.35561 -389.35561 0.0028031187 -0.0083654062 0.018876041 -0.0021012786 -389.35561 0 1317100 -389.35561 -389.35561 -2.5364878e-07 -4.3678867e-05 6.1925723e-05 -1.9007803e-05 -389.35561 0 1317200 -389.35561 -389.35561 1.0503906e-07 -8.7751004e-07 4.2680094e-06 -3.0753822e-06 -389.35561 0 1317241 -389.35561 -389.35561 2.3530785e-08 -8.7694145e-09 -3.139223e-08 1.10754e-07 -389.35561 0 Loop time of 0.597594 on 1 procs for 1002 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 = -389.352490528 -389.355613476 -389.355613476 Force two-norm initial, final = 0.590648 2.90934e-10 Force max component initial, final = 0.556124 1.31596e-10 Final line search alpha, max atom move = 1 1.31596e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50427 | 0.50427 | 0.50427 | 0.0 | 84.38 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 3.16 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 3.10 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.05499 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 65 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 : 1317241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317241 -389.40834 -389.40834 -109.85488 -61.016448 18.890479 -287.43867 -389.40834 0 1317300 -389.40998 -389.40998 2.9417386 1.6209705 3.678315 3.5259303 -389.40998 0 1317400 -389.41002 -389.41002 -0.63563118 0.4045904 -1.8054032 -0.50608069 -389.41002 0 1317500 -389.41002 -389.41002 -0.52258269 -0.51170982 -0.67957994 -0.3764583 -389.41002 0 1317600 -389.41002 -389.41002 1.7782569 1.7621003 1.7732568 1.7994136 -389.41002 0 1317700 -389.41002 -389.41002 0.048456575 0.12029363 0.091477717 -0.066401622 -389.41002 0 1317800 -389.41002 -389.41002 -0.0016417765 -0.0019733664 -0.0015598832 -0.00139208 -389.41002 0 1317878 -389.41002 -389.41002 -5.9198909e-06 2.0887946e-06 -3.9452612e-06 -1.5903206e-05 -389.41002 0 Loop time of 0.392416 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408338776 -389.410016727 -389.410016727 Force two-norm initial, final = 0.377027 7.8447e-08 Force max component initial, final = 0.341377 1.88894e-08 Final line search alpha, max atom move = 1 1.88894e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32562 | 0.32562 | 0.32562 | 0.0 | 82.98 Neigh | 0.0184 | 0.0184 | 0.0184 | 0.0 | 4.69 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 3.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.12 Other | | 0.03547 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1317878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317878 -389.43901 -389.43901 2.7490335 -9.0762329 86.015159 -68.691826 -389.43901 0 1317900 -389.43942 -389.43942 6.5811161 7.4046679 5.9919696 6.3467109 -389.43942 0 1318000 -389.43943 -389.43943 2.080404 1.7424895 3.9910501 0.50767238 -389.43943 0 1318100 -389.43943 -389.43943 1.1574089 1.0071495 0.63319557 1.8318816 -389.43943 0 1318200 -389.43943 -389.43943 1.0568686 0.87071009 0.54682557 1.75307 -389.43943 0 1318300 -389.43944 -389.43944 -0.15408824 -0.20162665 -0.10624622 -0.15439185 -389.43944 0 1318400 -389.43944 -389.43944 0.00016044546 0.0004230156 -0.00034605727 0.00040437803 -389.43944 0 1318500 -389.43944 -389.43944 4.9772287e-05 0.00018409631 -1.1022748e-05 -2.3756704e-05 -389.43944 0 1318600 -389.43944 -389.43944 -6.5764134e-10 -2.044351e-07 5.0456089e-07 -3.0209871e-07 -389.43944 0 1318700 -389.43944 -389.43944 -9.7192568e-09 5.8194341e-09 5.2963382e-08 -8.7940586e-08 -389.43944 0 1318800 -389.43944 -389.43944 -7.5467404e-09 1.3657642e-08 -2.3451238e-08 -1.2846626e-08 -389.43944 0 1318900 -389.43944 -389.43944 -2.5735967e-08 -2.5842586e-08 -1.7113337e-08 -3.4251977e-08 -389.43944 0 1318921 -389.43944 -389.43944 1.0445522e-08 1.3152614e-08 8.7391221e-09 9.4448312e-09 -389.43944 0 Loop time of 0.605499 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439011546 -389.439435712 -389.439435712 Force two-norm initial, final = 0.151852 2.36046e-11 Force max component initial, final = 0.102138 1.56175e-11 Final line search alpha, max atom move = 1 1.56175e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52303 | 0.52303 | 0.52303 | 0.0 | 86.38 Neigh | 0.0070517 | 0.0070517 | 0.0070517 | 0.0 | 1.16 Comm | 0.018417 | 0.018417 | 0.018417 | 0.0 | 3.04 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.05608 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1318921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318921 -389.44183 -389.44183 -2.1399456 14.465918 45.170215 -66.055971 -389.44183 0 1319000 -389.44187 -389.44187 0.8282746 0.41858547 0.64205677 1.4241816 -389.44187 0 1319100 -389.44187 -389.44187 0.44048549 0.53170529 -0.30495789 1.0947091 -389.44187 0 1319200 -389.44187 -389.44187 0.12544032 -0.28265022 0.28037194 0.37859925 -389.44187 0 1319300 -389.44187 -389.44187 -0.27216541 -0.26405853 -0.2422794 -0.31015829 -389.44187 0 1319400 -389.44187 -389.44187 -0.014489055 0.027352196 -0.094414887 0.023595526 -389.44187 0 1319500 -389.44187 -389.44187 -0.21149213 -0.23442987 -0.20907556 -0.19097095 -389.44187 0 1319600 -389.44187 -389.44187 -0.081087883 -0.12443122 -0.015134271 -0.10369816 -389.44187 0 1319700 -389.44187 -389.44187 0.00011441081 -0.0020948287 0.00029270188 0.0021453592 -389.44187 0 1319800 -389.44187 -389.44187 3.2777015e-05 -0.00027641899 0.00039422465 -1.9474615e-05 -389.44187 0 1319825 -389.44187 -389.44187 1.9755389e-05 6.4561498e-05 4.7660172e-05 -5.2955501e-05 -389.44187 0 Loop time of 0.525259 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441832044 -389.441873252 -389.441873252 Force two-norm initial, final = 0.0986597 1.20627e-07 Force max component initial, final = 0.0784351 7.6658e-08 Final line search alpha, max atom move = 1 7.6658e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45765 | 0.45765 | 0.45765 | 0.0 | 87.13 Neigh | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.32 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 2.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.15 Other | | 0.04948 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1319825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319825 -389.41035 -389.41035 67.46258 66.893154 15.995416 119.49917 -389.41035 0 1319900 -389.41127 -389.41127 -0.38689387 0.6517772 -1.1072753 -0.70518356 -389.41127 0 1320000 -389.41127 -389.41127 -0.1136812 -0.16791047 0.18118806 -0.3543212 -389.41127 0 1320100 -389.41127 -389.41127 -0.062312117 -0.032442838 -0.082498735 -0.071994777 -389.41127 0 1320200 -389.41127 -389.41127 -6.7728277e-05 0.0037618689 -0.0052560831 0.0012910293 -389.41127 0 1320300 -389.41127 -389.41127 1.1997058e-05 -0.00024167605 3.9300064e-05 0.00023836716 -389.41127 0 1320389 -389.41127 -389.41127 -0.00012610465 -7.6130435e-05 -3.6984043e-05 -0.00026519947 -389.41127 0 Loop time of 0.33805 on 1 procs for 564 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 = -389.410348933 -389.411270125 -389.411270125 Force two-norm initial, final = 0.207333 3.31606e-07 Force max component initial, final = 0.141892 3.14898e-07 Final line search alpha, max atom move = 1 3.14898e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28739 | 0.28739 | 0.28739 | 0.0 | 85.01 Neigh | 0.0085006 | 0.0085006 | 0.0085006 | 0.0 | 2.51 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 3.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.13 Other | | 0.03127 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1320389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320389 -389.34629 -389.34629 213.63438 173.32828 67.639887 399.93497 -389.34629 0 1320400 -389.349 -389.349 7.09134 3.6418109 -2.8634025 20.495611 -389.349 0 1320500 -389.34929 -389.34929 -10.30089 -10.216953 -8.3102106 -12.375506 -389.34929 0 1320600 -389.34929 -389.34929 0.030916472 -0.10608905 0.071613396 0.12722507 -389.34929 0 1320700 -389.34929 -389.34929 0.022003868 -0.0057609703 0.025391689 0.046380886 -389.34929 0 1320800 -389.34929 -389.34929 0.0010797445 0.0012341454 0.0012438395 0.00076124853 -389.34929 0 1320900 -389.34929 -389.34929 2.5583046e-05 2.672481e-05 3.8210677e-05 1.1813652e-05 -389.34929 0 1320907 -389.34929 -389.34929 -8.1928687e-06 -2.2390268e-06 -4.5683272e-06 -1.7771252e-05 -389.34929 0 Loop time of 0.314835 on 1 procs for 518 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 = -389.346285584 -389.34929365 -389.34929365 Force two-norm initial, final = 0.567864 2.39116e-08 Force max component initial, final = 0.474913 2.11027e-08 Final line search alpha, max atom move = 1 2.11027e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25697 | 0.25697 | 0.25697 | 0.0 | 81.62 Neigh | 0.019658 | 0.019658 | 0.019658 | 0.0 | 6.24 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 3.20 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.15 Other | | 0.02758 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1320907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320907 -389.25765 -389.25765 245.73326 127.30183 54.888079 555.00988 -389.25765 0 1321000 -389.2623 -389.2623 10.299726 6.7323504 6.6010808 17.565746 -389.2623 0 1321100 -389.26232 -389.26232 0.96558961 0.49436247 1.1270805 1.2753259 -389.26232 0 1321200 -389.26232 -389.26232 -0.24889105 -0.36771895 -0.049845479 -0.32910872 -389.26232 0 1321300 -389.26232 -389.26232 0.085732422 0.094595903 0.077511162 0.0850902 -389.26232 0 1321400 -389.26232 -389.26232 -0.018244443 -0.01072573 -0.015619055 -0.028388544 -389.26232 0 1321500 -389.26232 -389.26232 4.485608e-05 0.00014219917 -0.00042575174 0.00041812081 -389.26232 0 1321542 -389.26232 -389.26232 -0.00011780447 -0.00010841791 -0.00012039498 -0.00012460052 -389.26232 0 Loop time of 0.402243 on 1 procs for 635 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257646279 -389.262324991 -389.262324991 Force two-norm initial, final = 0.729712 2.48455e-07 Force max component initial, final = 0.659218 1.47983e-07 Final line search alpha, max atom move = 1 1.47983e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31828 | 0.31828 | 0.31828 | 0.0 | 79.13 Neigh | 0.034789 | 0.034789 | 0.034789 | 0.0 | 8.65 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.35 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.03512 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 115 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321542 -389.15568 -389.15568 230.59438 35.594095 20.531213 635.65783 -389.15568 0 1321600 -389.16114 -389.16114 -79.89899 -171.35574 -13.212195 -55.129036 -389.16114 0 1321700 -389.16127 -389.16127 -0.32652114 -0.033787319 -0.50193288 -0.44384321 -389.16127 0 1321800 -389.16127 -389.16127 -0.58259175 -0.29828833 -0.60006578 -0.84942114 -389.16127 0 1321900 -389.16127 -389.16127 -0.036890957 0.012739964 -0.077304849 -0.046107986 -389.16127 0 1322000 -389.16127 -389.16127 -0.071496608 -0.17871121 -0.087044898 0.051266279 -389.16127 0 1322100 -389.16127 -389.16127 -0.0027989336 0.043265979 0.015889062 -0.067551842 -389.16127 0 1322200 -389.16127 -389.16127 0.069552657 0.065431699 0.104763 0.038463268 -389.16127 0 1322300 -389.16127 -389.16127 6.3182951e-05 0.0016598985 -0.005190119 0.0037197693 -389.16127 0 1322373 -389.16127 -389.16127 -7.2280435e-05 -7.5547244e-05 -8.4035338e-05 -5.7258724e-05 -389.16127 0 Loop time of 0.50476 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15568385 -389.161272646 -389.161272646 Force two-norm initial, final = 0.807654 3.5955e-07 Force max component initial, final = 0.75524 9.98816e-08 Final line search alpha, max atom move = 1 9.98816e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41869 | 0.41869 | 0.41869 | 0.0 | 82.95 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 4.76 Comm | 0.01594 | 0.01594 | 0.01594 | 0.0 | 3.16 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.12 Other | | 0.04535 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 79 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 : 1322373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322373 -389.0502 -389.0502 271.02429 59.432456 57.094689 696.54572 -389.0502 0 1322400 -389.05601 -389.05601 36.484733 16.892607 175.47947 -82.917882 -389.05601 0 1322500 -389.05644 -389.05644 0.14712615 -0.043252411 1.5033215 -1.0186906 -389.05644 0 1322600 -389.05646 -389.05646 -0.031844072 0.087121402 -0.42930094 0.24664732 -389.05646 0 1322700 -389.05646 -389.05646 0.029222044 0.042864762 0.0099596587 0.03484171 -389.05646 0 1322800 -389.05646 -389.05646 -0.023231739 -0.023807566 -0.0230532 -0.02283445 -389.05646 0 1322847 -389.05646 -389.05646 0.0016638452 0.0084488368 -0.005568002 0.0021107007 -389.05646 0 Loop time of 0.302803 on 1 procs for 474 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050195223 -389.056463402 -389.056463402 Force two-norm initial, final = 0.881235 1.2465e-05 Force max component initial, final = 0.82785 1.00471e-05 Final line search alpha, max atom move = 1 1.00471e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23984 | 0.23984 | 0.23984 | 0.0 | 79.20 Neigh | 0.02568 | 0.02568 | 0.02568 | 0.0 | 8.48 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 3.48 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.12 Other | | 0.0263 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322847 -388.95089 -388.95089 345.52426 179.9297 107.06391 749.57917 -388.95089 0 1322900 -388.95779 -388.95779 -103.67262 -99.602289 -100.56008 -110.85549 -388.95779 0 1323000 -388.95811 -388.95811 2.2374383 1.7488518 0.41151757 4.5519455 -388.95811 0 1323100 -388.95813 -388.95813 -3.1497881 -1.343244 -4.9149463 -3.1911739 -388.95813 0 1323200 -388.95813 -388.95813 7.928783 8.3864677 5.0259079 10.373973 -388.95813 0 1323300 -388.95813 -388.95813 -0.034027018 0.026219694 -0.060757368 -0.06754338 -388.95813 0 1323400 -388.95813 -388.95813 0.010363923 0.00038939685 0.00012984502 0.030572527 -388.95813 0 1323500 -388.95813 -388.95813 -5.3253107e-05 0.00022739374 -0.00012596465 -0.00026118841 -388.95813 0 1323600 -388.95813 -388.95813 7.2336044e-07 3.0726758e-05 4.5730336e-05 -7.4287012e-05 -388.95813 0 1323700 -388.95813 -388.95813 -1.0057438e-08 6.2470198e-08 -2.3627311e-08 -6.9015201e-08 -388.95813 0 1323747 -388.95813 -388.95813 -6.4057657e-09 -7.9570657e-09 -5.7334829e-09 -5.5267485e-09 -388.95813 0 Loop time of 0.566969 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950889456 -388.958133715 -388.958133715 Force two-norm initial, final = 0.968135 1.54858e-11 Force max component initial, final = 0.891261 9.46697e-12 Final line search alpha, max atom move = 1 9.46697e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45359 | 0.45359 | 0.45359 | 0.0 | 80.00 Neigh | 0.045229 | 0.045229 | 0.045229 | 0.0 | 7.98 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 3.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.04893 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323747 -389.01148 -389.01148 -179.85293 -48.615874 -93.746643 -397.19627 -389.01148 0 1323800 -389.01365 -389.01365 9.0690601 19.530516 29.533514 -21.85685 -389.01365 0 1323900 -389.01379 -389.01379 -3.7249115 -1.7665421 -3.2402805 -6.167912 -389.01379 0 1324000 -389.01379 -389.01379 -1.7879809 -0.15695466 -3.3481178 -1.8588703 -389.01379 0 1324100 -389.0138 -389.0138 11.589927 15.117922 3.657775 15.994084 -389.0138 0 1324200 -389.0138 -389.0138 -0.23628251 0.012677213 -0.44785572 -0.27366902 -389.0138 0 1324300 -389.0138 -389.0138 -0.27890829 -0.18888959 -0.50869925 -0.13913604 -389.0138 0 1324400 -389.0138 -389.0138 -0.12971937 -0.20996783 0.082103319 -0.2612936 -389.0138 0 1324500 -389.0138 -389.0138 0.12598405 0.076437412 0.25901676 0.04249796 -389.0138 0 1324600 -389.0138 -389.0138 3.6455512e-05 0.00035566595 -0.00039372149 0.00014742207 -389.0138 0 1324700 -389.0138 -389.0138 4.9042482e-06 9.9238591e-06 -4.1487436e-07 5.2037599e-06 -389.0138 0 1324751 -389.0138 -389.0138 -3.991184e-05 -3.5182186e-05 -4.5502351e-05 -3.9050981e-05 -389.0138 0 Loop time of 0.622846 on 1 procs for 1004 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011479976 -389.013798332 -389.013798332 Force two-norm initial, final = 0.508667 8.28884e-08 Force max component initial, final = 0.472566 5.41158e-08 Final line search alpha, max atom move = 1 5.41158e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51475 | 0.51475 | 0.51475 | 0.0 | 82.65 Neigh | 0.031841 | 0.031841 | 0.031841 | 0.0 | 5.11 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 3.14 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.13 Other | | 0.05572 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324751 -388.92423 -388.92423 385.69761 271.53832 161.33537 724.21914 -388.92423 0 1324800 -388.93067 -388.93067 14.538151 -32.283322 40.590407 35.307368 -388.93067 0 1324900 -388.93122 -388.93122 -2.62244 1.0957519 3.5859979 -12.54907 -388.93122 0 1325000 -388.93123 -388.93123 0.84527034 0.70140403 1.1835754 0.65083157 -388.93123 0 1325100 -388.93123 -388.93123 0.40754462 0.38836109 0.53465048 0.29962229 -388.93123 0 1325200 -388.93123 -388.93123 0.13889487 0.16939579 0.12125752 0.12603131 -388.93123 0 1325300 -388.93123 -388.93123 0.013615563 0.0037591726 0.074138817 -0.037051302 -388.93123 0 1325400 -388.93123 -388.93123 0.0063210721 -0.00081171234 0.017684843 0.0020900859 -388.93123 0 1325500 -388.93123 -388.93123 0.0036035361 0.0033469092 0.0045643049 0.0028993941 -388.93123 0 1325600 -388.93123 -388.93123 3.7859064e-05 3.5265516e-05 3.2684084e-05 4.562759e-05 -388.93123 0 1325700 -388.93123 -388.93123 4.564958e-09 -5.811003e-09 9.0355342e-09 1.0470343e-08 -388.93123 0 1325800 -388.93123 -388.93123 -2.7965561e-09 -1.760252e-08 -3.5906227e-08 4.5119078e-08 -388.93123 0 1325846 -388.93123 -388.93123 -2.3738612e-08 -2.6764486e-08 -2.473855e-08 -1.9712799e-08 -388.93123 0 Loop time of 0.66628 on 1 procs for 1095 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.924233205 -388.931233618 -388.931233618 Force two-norm initial, final = 0.975857 5.01998e-11 Force max component initial, final = 0.861328 3.1851e-11 Final line search alpha, max atom move = 1 3.1851e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55512 | 0.55512 | 0.55512 | 0.0 | 83.32 Neigh | 0.029651 | 0.029651 | 0.029651 | 0.0 | 4.45 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 3.11 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.13 Other | | 0.05978 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 103 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 : 1325846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325846 -388.86159 -388.86159 287.91001 135.78013 119.46244 608.48747 -388.86159 0 1325900 -388.8666 -388.8666 5.3681272 15.113903 -0.45988459 1.4503633 -388.8666 0 1326000 -388.86692 -388.86692 0.73755941 1.6792578 -0.44050537 0.97392583 -388.86692 0 1326100 -388.86694 -388.86694 -0.31214613 -0.093130343 -0.43534054 -0.4079675 -388.86694 0 1326200 -388.86694 -388.86694 -0.52182699 -2.25311 0.019047044 0.66858204 -388.86694 0 1326300 -388.86694 -388.86694 0.096153811 0.032915518 0.12515269 0.13039322 -388.86694 0 1326400 -388.86694 -388.86694 0.0010287243 0.0014887382 0.00086647178 0.00073096304 -388.86694 0 1326500 -388.86694 -388.86694 2.2263771e-06 -8.6535551e-06 2.6448123e-05 -1.1115436e-05 -388.86694 0 1326600 -388.86694 -388.86694 -4.812289e-08 -3.1492805e-07 8.6244507e-08 8.431487e-08 -388.86694 0 1326695 -388.86694 -388.86694 -3.1345336e-08 -2.7984969e-08 -3.0464665e-08 -3.5586374e-08 -388.86694 0 Loop time of 0.523087 on 1 procs for 849 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86159434 -388.866944745 -388.866944745 Force two-norm initial, final = 0.783252 6.65269e-11 Force max component initial, final = 0.724211 4.23455e-11 Final line search alpha, max atom move = 1 4.23455e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4238 | 0.4238 | 0.4238 | 0.0 | 81.02 Neigh | 0.035767 | 0.035767 | 0.035767 | 0.0 | 6.84 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 3.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04579 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326695 -388.81309 -388.81309 226.88913 90.327185 90.248042 500.09216 -388.81309 0 1326700 -388.81477 -388.81477 136.37762 -44.216419 -47.274813 500.62408 -388.81477 0 1326800 -388.81644 -388.81644 4.4635527 8.7363988 -0.6049887 5.2592482 -388.81644 0 1326900 -388.81648 -388.81648 1.4016702 2.6853102 1.8089794 -0.28927898 -388.81648 0 1327000 -388.81648 -388.81648 1.1148884 0.15294866 2.6753719 0.51634461 -388.81648 0 1327100 -388.81648 -388.81648 -0.018075667 -0.090897168 -0.04507055 0.081740718 -388.81648 0 1327200 -388.81648 -388.81648 -0.10826444 -0.12573611 -0.098488091 -0.10056912 -388.81648 0 1327300 -388.81648 -388.81648 -6.8455251e-05 -0.00030568857 5.9999419e-06 9.432287e-05 -388.81648 0 1327400 -388.81648 -388.81648 -2.0018474e-06 -1.9180102e-06 -5.1214631e-07 -3.5753857e-06 -388.81648 0 1327419 -388.81648 -388.81648 -1.048512e-05 -0.00010657883 -0.00012262117 0.00019774463 -388.81648 0 Loop time of 0.428794 on 1 procs for 724 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 = -388.813092894 -388.816477963 -388.816477963 Force two-norm initial, final = 0.63493 3.06499e-07 Force max component initial, final = 0.595588 2.35473e-07 Final line search alpha, max atom move = 1 2.35473e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3619 | 0.3619 | 0.3619 | 0.0 | 84.40 Neigh | 0.014281 | 0.014281 | 0.014281 | 0.0 | 3.33 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 3.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.13 Other | | 0.03873 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1327419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327419 -388.77693 -388.77693 164.82149 177.47498 48.022563 268.96693 -388.77693 0 1327500 -388.77859 -388.77859 -8.736454 -1.9942667 -4.5881004 -19.626995 -388.77859 0 1327600 -388.77861 -388.77861 0.88644785 0.50031681 1.1864554 0.97257135 -388.77861 0 1327700 -388.77861 -388.77861 -0.47551418 -0.6251261 -0.48878566 -0.31263078 -388.77861 0 1327800 -388.77861 -388.77861 -0.041472029 -0.050134826 -0.057536082 -0.01674518 -388.77861 0 1327900 -388.77861 -388.77861 -0.00039254608 -0.00039797071 -0.00012535177 -0.00065431576 -388.77861 0 1328000 -388.77861 -388.77861 -5.4733612e-08 9.4758672e-07 1.5368563e-08 -1.1271561e-06 -388.77861 0 1328021 -388.77861 -388.77861 -2.0545263e-08 -1.786427e-08 -2.8450863e-08 -1.5320657e-08 -388.77861 0 Loop time of 0.378285 on 1 procs for 602 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 = -388.776932111 -388.778610698 -388.778610698 Force two-norm initial, final = 0.406202 1.61731e-10 Force max component initial, final = 0.320474 3.39156e-11 Final line search alpha, max atom move = 1 3.39156e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30666 | 0.30666 | 0.30666 | 0.0 | 81.07 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 6.72 Comm | 0.012153 | 0.012153 | 0.012153 | 0.0 | 3.21 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03349 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1328021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328021 -388.75572 -388.75572 177.19209 290.39855 42.79851 198.3792 -388.75572 0 1328100 -388.75683 -388.75683 -5.5537247 -24.409452 38.266476 -30.518198 -388.75683 0 1328200 -388.75686 -388.75686 0.14213283 2.3132 -1.2431172 -0.64368438 -388.75686 0 1328300 -388.75686 -388.75686 -0.1232296 -0.019728321 -0.29809219 -0.051868288 -388.75686 0 1328400 -388.75686 -388.75686 -0.19484347 -0.17025507 -0.27213513 -0.14214022 -388.75686 0 1328500 -388.75686 -388.75686 -0.00019337749 0.0023896671 0.00084183284 -0.0038116324 -388.75686 0 1328567 -388.75686 -388.75686 7.4516912e-05 0.00010731911 -3.5890983e-05 0.00015212261 -388.75686 0 Loop time of 0.324991 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.755721014 -388.756860804 -388.756860804 Force two-norm initial, final = 0.431687 3.34898e-07 Force max component initial, final = 0.346132 1.81347e-07 Final line search alpha, max atom move = 1 1.81347e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27174 | 0.27174 | 0.27174 | 0.0 | 83.61 Neigh | 0.01319 | 0.01319 | 0.01319 | 0.0 | 4.06 Comm | 0.010078 | 0.010078 | 0.010078 | 0.0 | 3.10 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.12 Other | | 0.02951 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328567 -388.74973 -388.74973 28.25161 64.147123 10.112103 10.495604 -388.74973 0 1328600 -388.74979 -388.74979 -1.4249137 -2.4732288 -2.9054048 1.1038925 -388.74979 0 1328700 -388.74979 -388.74979 0.46594689 0.43178269 0.51069286 0.45536511 -388.74979 0 1328800 -388.74979 -388.74979 0.29809001 0.27782541 0.30905065 0.30739397 -388.74979 0 1328900 -388.74979 -388.74979 0.012034335 0.0045415504 0.027458629 0.0041028274 -388.74979 0 1328989 -388.74979 -388.74979 9.9512806e-07 -6.0543336e-06 3.923202e-06 5.1165158e-06 -388.74979 0 Loop time of 0.245301 on 1 procs for 422 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 = -388.74972903 -388.749787962 -388.749787962 Force two-norm initial, final = 0.0822924 1.89175e-07 Force max component initial, final = 0.0764873 4.4627e-08 Final line search alpha, max atom move = 1 4.4627e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21038 | 0.21038 | 0.21038 | 0.0 | 85.76 Neigh | 0.0043943 | 0.0043943 | 0.0043943 | 0.0 | 1.79 Comm | 0.0074117 | 0.0074117 | 0.0074117 | 0.0 | 3.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.14 Other | | 0.02272 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 15 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 : 1328989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328989 -388.75193 -388.75193 -48.472893 -9.2839043 -36.965775 -99.168999 -388.75193 0 1329000 -388.75199 -388.75199 -18.35257 2.1790177 -7.5814945 -49.655233 -388.75199 0 1329100 -388.75204 -388.75204 0.95764063 0.90283155 1.5572999 0.41279041 -388.75204 0 1329200 -388.75204 -388.75204 0.24630772 0.091914549 0.38515921 0.26184942 -388.75204 0 1329300 -388.75204 -388.75204 0.086490163 0.061625773 0.081227944 0.11661677 -388.75204 0 1329400 -388.75204 -388.75204 0.0013534724 0.0050176662 0.0081248512 -0.0090821001 -388.75204 0 1329500 -388.75204 -388.75204 0.00099942637 0.001839718 0.00025326972 0.00090529141 -388.75204 0 1329600 -388.75204 -388.75204 4.7480163e-05 0.00013386248 -6.971617e-05 7.8294185e-05 -388.75204 0 1329601 -388.75204 -388.75204 -0.0016911821 -0.001898695 -0.0029023567 -0.0002724945 -388.75204 0 Loop time of 0.368462 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.751925741 -388.75203892 -388.75203892 Force two-norm initial, final = 0.128058 4.16383e-06 Force max component initial, final = 0.118254 3.46049e-06 Final line search alpha, max atom move = 1 3.46049e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3123 | 0.3123 | 0.3123 | 0.0 | 84.76 Neigh | 0.010115 | 0.010115 | 0.010115 | 0.0 | 2.75 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 3.04 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03425 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1329601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329601 -388.76632 -388.76632 -209.28047 -281.96893 -80.007101 -265.86539 -388.76632 0 1329700 -388.76759 -388.76759 -8.4364081 -10.461172 3.4879004 -18.335953 -388.76759 0 1329800 -388.7676 -388.7676 -0.061999396 -0.17304109 -0.28485659 0.27189948 -388.7676 0 1329900 -388.7676 -388.7676 -0.12778102 -0.17574352 -0.12411604 -0.083483508 -388.7676 0 1330000 -388.7676 -388.7676 -0.0027999517 -0.0054132523 0.00031364661 -0.0033002493 -388.7676 0 1330093 -388.7676 -388.7676 0.0030387003 -0.00094812912 -0.0017924683 0.011856698 -388.7676 0 Loop time of 0.301626 on 1 procs for 492 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766318555 -388.767598223 -388.767598223 Force two-norm initial, final = 0.478762 1.45034e-05 Force max component initial, final = 0.336195 1.41353e-05 Final line search alpha, max atom move = 1 1.41353e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24778 | 0.24778 | 0.24778 | 0.0 | 82.15 Neigh | 0.017361 | 0.017361 | 0.017361 | 0.0 | 5.76 Comm | 0.0096209 | 0.0096209 | 0.0096209 | 0.0 | 3.19 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.12 Other | | 0.02645 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1330093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330093 -388.79903 -388.79903 -215.59659 -226.58649 -84.754271 -335.449 -388.79903 0 1330100 -388.80025 -388.80025 -127.25079 -263.57826 -17.812717 -100.36137 -388.80025 0 1330200 -388.80099 -388.80099 -0.62395119 -0.65831672 0.15392878 -1.3674656 -388.80099 0 1330300 -388.80101 -388.80101 -0.0054743673 0.72670465 0.16638102 -0.90950877 -388.80101 0 1330400 -388.80101 -388.80101 -0.033052183 0.32460364 -1.2063746 0.78261444 -388.80101 0 1330500 -388.80101 -388.80101 0.0074673769 0.012486025 0.0030582835 0.0068578217 -388.80101 0 1330600 -388.80101 -388.80101 -0.0017303457 0.0016829176 -0.003356599 -0.0035173559 -388.80101 0 1330700 -388.80101 -388.80101 -0.0045562405 -0.0040470258 -0.0055889286 -0.004032767 -388.80101 0 1330800 -388.80101 -388.80101 0.0002139512 0.00022335875 0.00021640529 0.00020208956 -388.80101 0 1330900 -388.80101 -388.80101 -5.7127147e-07 -9.2693984e-07 8.5090323e-07 -1.6377778e-06 -388.80101 0 1330977 -388.80101 -388.80101 3.8206226e-09 5.2648357e-09 4.5115073e-09 1.6855249e-09 -388.80101 0 Loop time of 0.534259 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 = -388.799028496 -388.80101163 -388.80101163 Force two-norm initial, final = 0.506593 1.0267e-11 Force max component initial, final = 0.399796 6.27331e-12 Final line search alpha, max atom move = 1 6.27331e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45005 | 0.45005 | 0.45005 | 0.0 | 84.24 Neigh | 0.018693 | 0.018693 | 0.018693 | 0.0 | 3.50 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 3.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.04834 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1330977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330977 -388.84619 -388.84619 -178.10474 -102.22254 -83.426512 -348.66518 -388.84619 0 1331000 -388.84801 -388.84801 2.1087367 -20.387407 -27.306055 54.019672 -388.84801 0 1331100 -388.84828 -388.84828 3.5075883 4.3244641 2.0224388 4.1758621 -388.84828 0 1331200 -388.84829 -388.84829 -0.10056548 0.050723588 -0.22350221 -0.12891781 -388.84829 0 1331300 -388.84829 -388.84829 -0.10690932 -0.079523964 -0.10890678 -0.13229721 -388.84829 0 1331400 -388.84829 -388.84829 -0.001166431 -0.0012757415 -0.0012143167 -0.0010092347 -388.84829 0 1331500 -388.84829 -388.84829 -1.1023374e-05 -6.8992911e-06 -2.0724794e-05 -5.446036e-06 -388.84829 0 1331555 -388.84829 -388.84829 1.0947642e-07 6.7321885e-07 -5.0271319e-07 1.5792359e-07 -388.84829 0 Loop time of 0.349876 on 1 procs for 578 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 = -388.846189845 -388.848285358 -388.848285358 Force two-norm initial, final = 0.463769 1.05781e-09 Force max component initial, final = 0.41538 8.01801e-10 Final line search alpha, max atom move = 1 8.01801e-10 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29202 | 0.29202 | 0.29202 | 0.0 | 83.46 Neigh | 0.015474 | 0.015474 | 0.015474 | 0.0 | 4.42 Comm | 0.010784 | 0.010784 | 0.010784 | 0.0 | 3.08 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03108 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 53 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 : 1331555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331555 -388.90298 -388.90298 -189.2615 -82.069607 -92.626558 -393.08835 -388.90298 0 1331600 -388.90553 -388.90553 37.113861 10.048663 61.144678 40.148242 -388.90553 0 1331700 -388.90565 -388.90565 0.48720358 0.58096664 0.38827422 0.49236988 -388.90565 0 1331800 -388.90565 -388.90565 -0.19500172 -0.19926413 -0.2158332 -0.16990782 -388.90565 0 1331900 -388.90565 -388.90565 0.00041854021 0.00066676322 -0.0018296787 0.0024185361 -388.90565 0 1332000 -388.90565 -388.90565 0.0003655636 0.00040473539 0.00036122298 0.00033073244 -388.90565 0 1332100 -388.90565 -388.90565 -8.0176413e-07 -1.1670816e-05 2.5116922e-05 -1.5851399e-05 -388.90565 0 1332181 -388.90565 -388.90565 -3.0579829e-07 2.2232674e-07 -5.2549072e-07 -6.1423088e-07 -388.90565 0 Loop time of 0.391891 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 = -388.902981991 -388.905647718 -388.905647718 Force two-norm initial, final = 0.515663 1.03648e-09 Force max component initial, final = 0.468154 7.31564e-10 Final line search alpha, max atom move = 1 7.31564e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32264 | 0.32264 | 0.32264 | 0.0 | 82.33 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 5.51 Comm | 0.012302 | 0.012302 | 0.012302 | 0.0 | 3.14 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.12 Other | | 0.03476 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1332181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332181 -388.96999 -388.96999 -300.1727 -265.15055 -133.47216 -501.89541 -388.96999 0 1332200 -388.97374 -388.97374 -8.9130945 -47.283805 -11.52945 32.073971 -388.97374 0 1332300 -388.97429 -388.97429 -3.6040144 -2.2245935 -5.1072451 -3.4802047 -388.97429 0 1332400 -388.9743 -388.9743 0.019217296 -0.14648322 0.16601494 0.038120167 -388.9743 0 1332500 -388.97431 -388.97431 0.018396183 0.047651884 -0.20589455 0.21343122 -388.97431 0 1332516 -388.97431 -388.97431 0.079257292 0.09510346 0.078067703 0.064600713 -388.97431 0 Loop time of 0.240485 on 1 procs for 335 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969985926 -388.974305063 -388.974305063 Force two-norm initial, final = 0.723617 0.000169254 Force max component initial, final = 0.597545 0.000113194 Final line search alpha, max atom move = 1 0.000113194 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1804 | 0.1804 | 0.1804 | 0.0 | 75.01 Neigh | 0.031462 | 0.031462 | 0.031462 | 0.0 | 13.08 Comm | 0.00827 | 0.00827 | 0.00827 | 0.0 | 3.44 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.12 Other | | 0.02 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1332516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332516 -389.05145 -389.05145 -284.87387 -219.89254 -115.70166 -519.02741 -389.05145 0 1332600 -389.0562 -389.0562 6.6049112 -4.2138369 3.5434171 20.485154 -389.0562 0 1332700 -389.05627 -389.05627 -2.5986922 -2.2179384 -0.61359248 -4.9645457 -389.05627 0 1332800 -389.05627 -389.05627 -1.943773 -1.3939875 -0.97980476 -3.4575269 -389.05627 0 1332900 -389.05627 -389.05627 -0.98864298 1.0507513 -2.4557106 -1.5609696 -389.05627 0 1333000 -389.05627 -389.05627 -0.39061842 -0.84714701 -0.15891513 -0.16579311 -389.05627 0 1333100 -389.05627 -389.05627 -0.026057304 -0.034134264 -0.0013308904 -0.042706758 -389.05627 0 1333200 -389.05627 -389.05627 -0.0064558287 -0.025738517 0.0081250565 -0.0017540252 -389.05627 0 1333300 -389.05627 -389.05627 1.8289076e-06 -3.4498183e-05 -2.54601e-05 6.5445006e-05 -389.05627 0 1333400 -389.05627 -389.05627 2.8437371e-08 -2.3744267e-06 -2.1444971e-06 4.604236e-06 -389.05627 0 1333457 -389.05627 -389.05627 -8.8231476e-09 1.0107316e-07 -1.0253665e-07 -2.5005958e-08 -389.05627 0 Loop time of 0.592085 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 = -389.051451979 -389.056273762 -389.056273762 Force two-norm initial, final = 0.719563 2.00106e-10 Force max component initial, final = 0.617639 1.21943e-10 Final line search alpha, max atom move = 1 1.21943e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48878 | 0.48878 | 0.48878 | 0.0 | 82.55 Neigh | 0.030227 | 0.030227 | 0.030227 | 0.0 | 5.11 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 3.14 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.12 Other | | 0.0536 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1333457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333457 -389.14328 -389.14328 -337.23968 -162.68479 -77.612697 -771.42156 -389.14328 0 1333500 -389.15015 -389.15015 -131.22893 -221.55581 -110.16021 -61.970763 -389.15015 0 1333600 -389.15058 -389.15058 -17.83234 -52.164847 33.603034 -34.935208 -389.15058 0 1333700 -389.15071 -389.15071 0.18857927 2.2256011 0.83476203 -2.4946253 -389.15071 0 1333800 -389.15071 -389.15071 -0.50816107 -1.2205643 -1.2046483 0.90072944 -389.15071 0 1333900 -389.15071 -389.15071 -0.23546828 -0.35555315 -0.58774107 0.23688937 -389.15071 0 1334000 -389.15071 -389.15071 -0.041576068 -0.01200821 -0.10882468 -0.0038953124 -389.15071 0 1334100 -389.15071 -389.15071 -0.081867681 -0.15262672 -0.020894993 -0.07208133 -389.15071 0 1334200 -389.15071 -389.15071 -0.0056052012 -0.007008178 -0.0042993466 -0.0055080789 -389.15071 0 1334276 -389.15071 -389.15071 -0.00024234759 -0.0001946139 0.00016505475 -0.00069748362 -389.15071 0 Loop time of 0.508229 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 = -389.143281412 -389.150713725 -389.150713725 Force two-norm initial, final = 0.973301 1.27862e-06 Force max component initial, final = 0.917513 8.29762e-07 Final line search alpha, max atom move = 1 8.29762e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.418 | 0.418 | 0.418 | 0.0 | 82.25 Neigh | 0.028149 | 0.028149 | 0.028149 | 0.0 | 5.54 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.18 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.04519 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1334276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334276 -389.24313 -389.24313 -267.33844 -72.947825 -47.348797 -681.71869 -389.24313 0 1334300 -389.24842 -389.24842 34.837456 40.37136 42.030021 22.110988 -389.24842 0 1334400 -389.24913 -389.24913 4.740058 1.6073992 10.704891 1.9078834 -389.24913 0 1334500 -389.24914 -389.24914 1.4663884 1.9235084 -0.68717373 3.1628305 -389.24914 0 1334600 -389.24915 -389.24915 2.0241656 -0.46037888 2.550861 3.9820147 -389.24915 0 1334700 -389.24916 -389.24916 -0.035625483 -0.15199875 -0.013574423 0.058696728 -389.24916 0 1334800 -389.24916 -389.24916 -0.18213835 -0.20866033 -0.13735356 -0.20040117 -389.24916 0 1334900 -389.24916 -389.24916 -0.10589508 -0.19615334 -0.083635434 -0.037896462 -389.24916 0 1335000 -389.24916 -389.24916 0.00047979534 -0.00069109181 0.0010377048 0.001092773 -389.24916 0 1335100 -389.24916 -389.24916 -0.00069846224 -0.00085249443 -0.00061301076 -0.00062988155 -389.24916 0 1335149 -389.24916 -389.24916 4.1620536e-07 1.9389815e-05 -1.1432779e-05 -6.7084208e-06 -389.24916 0 Loop time of 0.555904 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243129162 -389.249162214 -389.249162214 Force two-norm initial, final = 0.852421 3.25593e-08 Force max component initial, final = 0.810331 2.30348e-08 Final line search alpha, max atom move = 1 2.30348e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45078 | 0.45078 | 0.45078 | 0.0 | 81.09 Neigh | 0.038232 | 0.038232 | 0.038232 | 0.0 | 6.88 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 3.18 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.04838 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335149 -389.33582 -389.33582 -204.52608 -49.264146 -18.370995 -545.94309 -389.33582 0 1335200 -389.34007 -389.34007 42.469389 20.037671 36.559056 70.811439 -389.34007 0 1335300 -389.34023 -389.34023 0.69046141 0.42300447 0.096327093 1.5520527 -389.34023 0 1335400 -389.34023 -389.34023 0.83401804 0.2732763 0.71862545 1.5101524 -389.34023 0 1335500 -389.34023 -389.34023 0.24547642 0.22741632 0.15904977 0.34996317 -389.34023 0 1335564 -389.34023 -389.34023 0.010047027 0.0075284054 0.015314799 0.0072978761 -389.34023 0 Loop time of 0.277717 on 1 procs for 415 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 = -389.335822986 -389.340232856 -389.340232856 Force two-norm initial, final = 0.68911 2.75896e-05 Force max component initial, final = 0.648661 1.81895e-05 Final line search alpha, max atom move = 1 1.81895e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21467 | 0.21467 | 0.21467 | 0.0 | 77.30 Neigh | 0.030147 | 0.030147 | 0.030147 | 0.0 | 10.86 Comm | 0.0093503 | 0.0093503 | 0.0093503 | 0.0 | 3.37 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.11 Other | | 0.02316 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 98 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 : 1335564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335564 -389.40977 -389.40977 -194.10759 -112.07912 -67.140093 -403.10356 -389.40977 0 1335600 -389.41264 -389.41264 -5.9584336 -0.20468841 -18.721535 1.0509225 -389.41264 0 1335700 -389.41278 -389.41278 1.1845357 1.1308517 1.048291 1.3744645 -389.41278 0 1335800 -389.41278 -389.41278 0.21620378 -0.48899351 0.82781935 0.3097855 -389.41278 0 1335900 -389.41278 -389.41278 0.0347453 0.18343476 -0.043303947 -0.035894909 -389.41278 0 1336000 -389.41278 -389.41278 0.013382848 0.013815855 0.012449964 0.013882725 -389.41278 0 1336100 -389.41278 -389.41278 0.00074309209 0.0013950612 0.00063980668 0.00019440841 -389.41278 0 1336200 -389.41278 -389.41278 9.2326196e-06 1.0970722e-05 7.3250909e-06 9.4020456e-06 -389.41278 0 1336300 -389.41278 -389.41278 2.2671215e-08 5.8872849e-07 -8.9703556e-07 3.7632071e-07 -389.41278 0 1336400 -389.41278 -389.41278 -1.2294813e-08 -1.4045378e-08 -1.01001e-08 -1.2738961e-08 -389.41278 0 1336403 -389.41278 -389.41278 8.9290325e-09 8.7381883e-09 1.0357678e-08 7.6912309e-09 -389.41278 0 Loop time of 0.517803 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 = -389.409770255 -389.412780127 -389.412780127 Force two-norm initial, final = 0.538963 2.63061e-11 Force max component initial, final = 0.478801 1.22991e-11 Final line search alpha, max atom move = 1 1.22991e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 82.46 Neigh | 0.028978 | 0.028978 | 0.028978 | 0.0 | 5.60 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 3.13 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.12 Other | | 0.04486 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 98 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 : 1336403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336403 -389.45637 -389.45637 -97.397047 -49.488296 -51.914295 -190.78855 -389.45637 0 1336500 -389.45754 -389.45754 3.1100013 8.8306666 -2.2091769 2.7085144 -389.45754 0 1336590 -389.45754 -389.45754 -0.056157624 -0.10860431 0.022423542 -0.082292103 -389.45754 0 Loop time of 0.124694 on 1 procs for 187 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 = -389.45637027 -389.45754309 -389.45754309 Force two-norm initial, final = 0.271988 0.000185411 Force max component initial, final = 0.226556 0.000128938 Final line search alpha, max atom move = 1 0.000128938 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095127 | 0.095127 | 0.095127 | 0.0 | 76.29 Neigh | 0.015095 | 0.015095 | 0.015095 | 0.0 | 12.11 Comm | 0.0042634 | 0.0042634 | 0.0042634 | 0.0 | 3.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.12 Other | | 0.01005 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1336590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336590 -389.46947 -389.46947 6.8945592 52.281646 1.5229556 -33.120924 -389.46947 0 1336600 -389.4695 -389.4695 2.4452595 2.3449724 3.0166775 1.9741287 -389.4695 0 1336700 -389.4695 -389.4695 -0.2016122 -0.19761576 -0.21009391 -0.19712692 -389.4695 0 1336800 -389.4695 -389.4695 -0.013683342 -0.012572793 -0.015558495 -0.012918739 -389.4695 0 1336900 -389.4695 -389.4695 -5.240203e-05 0.00084031859 -0.0033112678 0.0023137431 -389.4695 0 1336995 -389.4695 -389.4695 5.9515687e-06 -2.3450999e-05 3.5360695e-05 5.9450098e-06 -389.4695 0 Loop time of 0.241116 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 = -389.469474265 -389.469502366 -389.469502366 Force two-norm initial, final = 0.0755051 6.85244e-08 Force max component initial, final = 0.0620736 4.19842e-08 Final line search alpha, max atom move = 1 4.19842e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20861 | 0.20861 | 0.20861 | 0.0 | 86.52 Neigh | 0.002852 | 0.002852 | 0.002852 | 0.0 | 1.18 Comm | 0.0070946 | 0.0070946 | 0.0070946 | 0.0 | 2.94 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.12 Other | | 0.02221 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14389 Ave neighs/atom = 124.043 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 : 1336995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336995 -389.44644 -389.44644 24.032309 64.608053 -28.777869 36.266744 -389.44644 0 1337000 -389.44695 -389.44695 -82.243776 -90.007295 -54.477817 -102.24622 -389.44695 0 1337100 -389.44698 -389.44698 0.01726921 0.27886209 -0.27252846 0.045473997 -389.44698 0 1337200 -389.44698 -389.44698 -0.13646043 -0.12658496 -0.12605239 -0.15674395 -389.44698 0 1337300 -389.44698 -389.44698 0.013514391 0.011610081 0.020253065 0.0086800277 -389.44698 0 1337396 -389.44698 -389.44698 0.00017312253 -0.0044685362 0.0012684155 0.0037194884 -389.44698 0 Loop time of 0.238161 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 = -389.446439251 -389.446984485 -389.446984485 Force two-norm initial, final = 0.137304 7.98802e-06 Force max component initial, final = 0.0767088 5.30535e-06 Final line search alpha, max atom move = 1 5.30535e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2063 | 0.2063 | 0.2063 | 0.0 | 86.62 Neigh | 0.0029364 | 0.0029364 | 0.0029364 | 0.0 | 1.23 Comm | 0.0069878 | 0.0069878 | 0.0069878 | 0.0 | 2.93 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.12 Other | | 0.02158 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1337396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337396 -389.39335 -389.39335 125.8731 88.046355 7.0011102 282.57185 -389.39335 0 1337400 -389.39406 -389.39406 -129.71825 -237.18469 -459.07182 307.10174 -389.39406 0 1337500 -389.39532 -389.39532 -2.1176934 6.2398133 -5.8255944 -6.7672991 -389.39532 0 1337600 -389.39532 -389.39532 0.63538027 0.485911 1.1051636 0.31506622 -389.39532 0 1337700 -389.39532 -389.39532 0.27065435 0.33786062 0.25172043 0.22238201 -389.39532 0 1337793 -389.39532 -389.39532 -0.032196778 -0.041631888 -0.037232709 -0.017725737 -389.39532 0 Loop time of 0.259325 on 1 procs for 397 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 = -389.393348754 -389.395322282 -389.395322282 Force two-norm initial, final = 0.3936 7.31781e-05 Force max component initial, final = 0.335506 4.94397e-05 Final line search alpha, max atom move = 1 4.94397e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21443 | 0.21443 | 0.21443 | 0.0 | 82.69 Neigh | 0.012714 | 0.012714 | 0.012714 | 0.0 | 4.90 Comm | 0.0081704 | 0.0081704 | 0.0081704 | 0.0 | 3.15 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.13 Other | | 0.02362 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1337793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337793 -389.31833 -389.31833 177.92783 52.956875 50.166526 430.66009 -389.31833 0 1337800 -389.32074 -389.32074 -38.688462 -29.232519 -27.370463 -59.462403 -389.32074 0 1337900 -389.32154 -389.32154 1.0680415 1.4472456 3.1194407 -1.3625617 -389.32154 0 1338000 -389.32155 -389.32155 -0.4820156 -0.79398291 0.27284632 -0.9249102 -389.32155 0 1338100 -389.32155 -389.32155 -0.47922984 -0.43967169 -0.17082547 -0.82719236 -389.32155 0 1338200 -389.32155 -389.32155 -0.16772373 -0.10788449 -0.23140631 -0.1638804 -389.32155 0 1338300 -389.32155 -389.32155 -0.27915631 -0.42933952 -0.18207832 -0.22605108 -389.32155 0 1338400 -389.32155 -389.32155 -0.11969412 -0.066440553 -0.15252608 -0.14011574 -389.32155 0 1338500 -389.32155 -389.32155 -0.0078503525 0.048185298 -0.079178688 0.0074423325 -389.32155 0 1338600 -389.32155 -389.32155 -3.1321028e-05 -0.0011815806 0.0024394506 -0.001351833 -389.32155 0 1338700 -389.32155 -389.32155 -0.00044933299 -0.00038835353 -0.00042784872 -0.00053179672 -389.32155 0 1338800 -389.32155 -389.32155 3.5013965e-06 1.4707628e-05 -1.7334631e-05 1.3131193e-05 -389.32155 0 1338900 -389.32155 -389.32155 2.4768655e-08 -1.4587568e-07 -2.9022256e-07 5.1040421e-07 -389.32155 0 1338947 -389.32155 -389.32155 -2.9501643e-07 -2.9001907e-07 -3.2046713e-07 -2.7456309e-07 -389.32155 0 Loop time of 0.69975 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318330707 -389.321546948 -389.321546948 Force two-norm initial, final = 0.563196 6.10707e-10 Force max component initial, final = 0.511418 3.80653e-10 Final line search alpha, max atom move = 1 3.80653e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58954 | 0.58954 | 0.58954 | 0.0 | 84.25 Neigh | 0.024682 | 0.024682 | 0.024682 | 0.0 | 3.53 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.07 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.12 Other | | 0.06299 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 1338947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338947 -389.22998 -389.22998 210.80448 34.490953 68.926557 528.99592 -389.22998 0 1339000 -389.23406 -389.23406 0.20762105 -2.8907574 -6.8573297 10.37095 -389.23406 0 1339100 -389.23415 -389.23415 -1.194483 -1.1879914 -1.183756 -1.2117017 -389.23415 0 1339200 -389.23416 -389.23416 -0.057455151 -0.16942655 -0.13916023 0.13622133 -389.23416 0 1339300 -389.23416 -389.23416 0.030908646 0.08351115 0.04541617 -0.036201383 -389.23416 0 1339400 -389.23416 -389.23416 8.222499e-05 3.8170505e-05 7.4394079e-05 0.00013411039 -389.23416 0 1339500 -389.23416 -389.23416 -9.8948463e-09 8.7104269e-07 -1.9225835e-07 -7.0846887e-07 -389.23416 0 Loop time of 0.36062 on 1 procs for 553 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 = -389.229982644 -389.234155595 -389.234155595 Force two-norm initial, final = 0.679741 1.36772e-09 Force max component initial, final = 0.628345 1.03508e-09 Final line search alpha, max atom move = 1 1.03508e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28643 | 0.28643 | 0.28643 | 0.0 | 79.43 Neigh | 0.030992 | 0.030992 | 0.030992 | 0.0 | 8.59 Comm | 0.011752 | 0.011752 | 0.011752 | 0.0 | 3.26 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.11 Other | | 0.03096 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 102 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 : 1339500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339500 -389.13751 -389.13751 242.11629 55.7855 88.602121 581.96126 -389.13751 0 1339600 -389.14211 -389.14211 -1.2502959 -9.0491296 -0.28884311 5.5870851 -389.14211 0 1339700 -389.14214 -389.14214 0.64610948 0.16202778 0.94200018 0.83430048 -389.14214 0 1339800 -389.14214 -389.14214 -0.18651776 -3.338296 0.98166274 1.79708 -389.14214 0 1339900 -389.14214 -389.14214 -0.0050833454 -0.0060590848 -0.0084495664 -0.0007413848 -389.14214 0 1340000 -389.14214 -389.14214 -0.00020570527 0.0018812166 0.0021531019 -0.0046514344 -389.14214 0 1340100 -389.14214 -389.14214 -0.00036393513 -0.00034217165 -0.00038232009 -0.00036731364 -389.14214 0 1340200 -389.14214 -389.14214 -8.7231826e-07 1.078825e-06 3.4762546e-06 -7.1720344e-06 -389.14214 0 1340300 -389.14214 -389.14214 -4.6564338e-08 -4.0668721e-08 -5.1499968e-08 -4.7524325e-08 -389.14214 0 1340400 -389.14214 -389.14214 8.5085793e-09 5.0813024e-09 1.0488864e-08 9.9555717e-09 -389.14214 0 1340490 -389.14214 -389.14214 -6.1628773e-10 -5.6702612e-10 -4.5981134e-10 -8.2202573e-10 -389.14214 0 Loop time of 0.60464 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137509871 -389.142141629 -389.142141629 Force two-norm initial, final = 0.745325 1.46855e-12 Force max component initial, final = 0.691469 9.76598e-13 Final line search alpha, max atom move = 1 9.76598e-13 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50678 | 0.50678 | 0.50678 | 0.0 | 83.82 Neigh | 0.025159 | 0.025159 | 0.025159 | 0.0 | 4.16 Comm | 0.018462 | 0.018462 | 0.018462 | 0.0 | 3.05 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.12 Other | | 0.05332 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1340490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340490 -389.04956 -389.04956 290.98605 142.55156 119.6588 610.7478 -389.04956 0 1340500 -389.05338 -389.05338 -408.31339 -479.15658 -495.46314 -250.32044 -389.05338 0 1340600 -389.05452 -389.05452 -6.6040957 -5.614169 -6.4032685 -7.7948498 -389.05452 0 1340700 -389.05455 -389.05455 -1.2972482 -0.30867843 -2.5190094 -1.0640568 -389.05455 0 1340800 -389.05455 -389.05455 0.042565235 0.031873506 0.03623728 0.059584919 -389.05455 0 1340900 -389.05455 -389.05455 -0.00034717951 -0.0046701992 -0.002340403 0.0059690637 -389.05455 0 1341000 -389.05455 -389.05455 3.4789228e-05 0.00040887668 -1.741473e-05 -0.00028709427 -389.05455 0 1341100 -389.05455 -389.05455 -1.6937936e-06 -1.9394724e-05 2.2036172e-06 1.2109726e-05 -389.05455 0 1341200 -389.05455 -389.05455 -1.9413579e-07 3.0145254e-07 -1.8724597e-07 -6.9661393e-07 -389.05455 0 1341228 -389.05455 -389.05455 -1.5030082e-09 -3.8622758e-09 -1.0938812e-08 1.0292064e-08 -389.05455 0 Loop time of 0.456672 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 = -389.04955694 -389.054548131 -389.054548131 Force two-norm initial, final = 0.797328 6.74686e-11 Force max component initial, final = 0.725939 1.36713e-11 Final line search alpha, max atom move = 1 1.36713e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37549 | 0.37549 | 0.37549 | 0.0 | 82.22 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 5.75 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 3.17 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.03977 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 89 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341228 -388.97535 -388.97535 310.25628 207.69159 132.12728 590.94997 -388.97535 0 1341300 -388.97998 -388.97998 3.0552828 4.4807403 3.6246572 1.0604508 -388.97998 0 1341400 -388.98011 -388.98011 0.10073422 0.46966822 -0.19286351 0.025397946 -388.98011 0 1341500 -388.98012 -388.98012 0.077400615 -0.053433668 -0.027850131 0.31348564 -388.98012 0 1341600 -388.98012 -388.98012 0.15671473 0.26176131 0.11349261 0.094890269 -388.98012 0 1341700 -388.98012 -388.98012 0.011951143 0.0050840351 0.025258743 0.0055106504 -388.98012 0 1341800 -388.98012 -388.98012 0.0013464417 -0.00087891667 0.0017563277 0.0031619141 -388.98012 0 1341900 -388.98012 -388.98012 4.9405898e-05 -0.00046192347 0.00034205078 0.00026809038 -388.98012 0 1342000 -388.98012 -388.98012 -5.8510836e-07 2.3724937e-06 -2.515667e-06 -1.6121517e-06 -388.98012 0 1342023 -388.98012 -388.98012 -1.850239e-08 -9.4560205e-08 2.2602621e-08 1.6450414e-08 -388.98012 0 Loop time of 0.486799 on 1 procs for 795 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 = -388.975352822 -388.980115699 -388.980115699 Force two-norm initial, final = 0.792815 2.35493e-10 Force max component initial, final = 0.702745 1.125e-10 Final line search alpha, max atom move = 1 1.125e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40499 | 0.40499 | 0.40499 | 0.0 | 83.19 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 4.86 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 3.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.04245 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1342023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342023 -388.91797 -388.91797 201.27373 48.984117 83.965049 470.87203 -388.91797 0 1342100 -388.92097 -388.92097 -30.55136 -47.715377 -66.881068 22.942365 -388.92097 0 1342200 -388.92105 -388.92105 0.82239478 0.68673891 0.90871914 0.87172629 -388.92105 0 1342300 -388.92105 -388.92105 1.322159 1.7900616 0.98908188 1.1873334 -388.92105 0 1342400 -388.92105 -388.92105 -0.17641849 -0.518492 0.015528168 -0.026291641 -388.92105 0 1342500 -388.92105 -388.92105 -0.14530038 -0.15476451 -0.28583312 0.0046964758 -388.92105 0 1342600 -388.92105 -388.92105 -0.030893086 -0.0012084856 0.010419182 -0.10188995 -388.92105 0 1342700 -388.92105 -388.92105 -0.010372623 -0.010514906 -0.003188893 -0.01741407 -388.92105 0 1342800 -388.92105 -388.92105 0.0004432643 0.00047177003 0.00054661401 0.00031140887 -388.92105 0 1342900 -388.92105 -388.92105 3.4760766e-05 3.9045865e-05 3.2999415e-05 3.2237018e-05 -388.92105 0 1343000 -388.92105 -388.92105 3.4574754e-07 3.7076437e-07 3.4689673e-07 3.1958153e-07 -388.92105 0 1343100 -388.92105 -388.92105 -1.6874503e-08 -5.1420274e-08 3.7840064e-09 -2.9872397e-09 -388.92105 0 1343144 -388.92105 -388.92105 -6.1953404e-09 -9.6850255e-09 -9.2411272e-09 3.4013154e-10 -388.92105 0 Loop time of 0.687566 on 1 procs for 1121 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917966839 -388.921050428 -388.921050428 Force two-norm initial, final = 0.595624 1.75155e-11 Force max component initial, final = 0.560268 1.15294e-11 Final line search alpha, max atom move = 1 1.15294e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57824 | 0.57824 | 0.57824 | 0.0 | 84.10 Neigh | 0.025624 | 0.025624 | 0.025624 | 0.0 | 3.73 Comm | 0.020899 | 0.020899 | 0.020899 | 0.0 | 3.04 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.13 Other | | 0.06176 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343144 -388.87209 -388.87209 152.83814 25.963493 53.008427 379.54249 -388.87209 0 1343200 -388.8741 -388.8741 4.8176014 6.4304191 6.4711206 1.5512644 -388.8741 0 1343300 -388.87428 -388.87428 -1.7916013 -2.0856535 0.0089062866 -3.2980568 -388.87428 0 1343400 -388.87428 -388.87428 -1.3607505 -1.4988994 -0.84887025 -1.7344818 -388.87428 0 1343500 -388.87428 -388.87428 4.1669615 4.6270161 5.4135303 2.4603382 -388.87428 0 1343600 -388.87428 -388.87428 -0.5244813 -0.38540075 -0.90638534 -0.28165781 -388.87428 0 1343700 -388.87428 -388.87428 -0.22128649 -0.20499107 -0.40766575 -0.051202672 -388.87428 0 1343800 -388.87428 -388.87428 -0.14183394 -0.20705805 -0.015060811 -0.20338297 -388.87428 0 1343900 -388.87428 -388.87428 -0.077292631 -0.078410772 -0.083740923 -0.069726196 -388.87428 0 1344000 -388.87428 -388.87428 -0.010559856 0.0022720082 0.010226759 -0.044178337 -388.87428 0 1344100 -388.87428 -388.87428 -0.00042066818 -0.0048310107 0.0010935026 0.0024755035 -388.87428 0 1344200 -388.87428 -388.87428 -7.1435637e-07 0.00023511565 -0.00021239475 -2.4863971e-05 -388.87428 0 1344300 -388.87428 -388.87428 1.5250868e-06 2.2214944e-06 4.7268566e-06 -2.3730907e-06 -388.87428 0 1344400 -388.87428 -388.87428 -1.5696991e-08 -1.8173452e-08 -9.9484637e-09 -1.8969059e-08 -388.87428 0 1344428 -388.87428 -388.87428 -1.4749769e-09 -1.1383179e-08 -4.1498897e-09 1.1108138e-08 -388.87428 0 Loop time of 0.78299 on 1 procs for 1284 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872091548 -388.874282023 -388.874282023 Force two-norm initial, final = 0.474071 2.16605e-11 Force max component initial, final = 0.451791 1.35562e-11 Final line search alpha, max atom move = 1 1.35562e-11 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65653 | 0.65653 | 0.65653 | 0.0 | 83.85 Neigh | 0.032449 | 0.032449 | 0.032449 | 0.0 | 4.14 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 3.04 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.12 Other | | 0.06905 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344428 -388.84184 -388.84184 192.77295 165.75873 50.596203 361.96391 -388.84184 0 1344500 -388.84353 -388.84353 0.75041842 1.7918585 1.1960573 -0.73666059 -388.84353 0 1344600 -388.84358 -388.84358 -0.31989065 -0.27499367 -0.35424299 -0.33043528 -388.84358 0 1344700 -388.84358 -388.84358 0.78259265 0.71521154 0.64135777 0.99120863 -388.84358 0 1344800 -388.84358 -388.84358 0.019354337 -0.10337444 0.079157327 0.082280123 -388.84358 0 1344867 -388.84358 -388.84358 0.002283165 0.0015236338 0.0040046641 0.0013211972 -388.84358 0 Loop time of 0.293551 on 1 procs for 439 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 = -388.84183927 -388.843583333 -388.843583333 Force two-norm initial, final = 0.48943 2.61661e-05 Force max component initial, final = 0.431041 5.1426e-06 Final line search alpha, max atom move = 1 5.1426e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22379 | 0.22379 | 0.22379 | 0.0 | 76.23 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 12.07 Comm | 0.0099664 | 0.0099664 | 0.0099664 | 0.0 | 3.40 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.12 Other | | 0.02393 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 119 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 : 1344867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344867 -388.82946 -388.82946 122.7068 241.4992 9.6639162 116.95729 -388.82946 0 1344900 -388.82987 -388.82987 -5.9182088 -5.0100098 -6.5568302 -6.1877865 -388.82987 0 1345000 -388.82989 -388.82989 2.8830887 3.6650465 2.1520873 2.8321324 -388.82989 0 1345100 -388.82989 -388.82989 0.39603073 -0.00090017507 0.36368062 0.82531176 -388.82989 0 1345200 -388.82989 -388.82989 0.13129335 0.18491709 0.19628569 0.012677277 -388.82989 0 1345300 -388.8299 -388.8299 0.023195485 -0.14264349 0.13816139 0.074068556 -388.8299 0 1345400 -388.8299 -388.8299 0.00026619016 0.00011804623 0.0001531205 0.00052740377 -388.8299 0 1345425 -388.8299 -388.8299 8.7527745e-05 0.00073020955 -0.00100098 0.00053335365 -388.8299 0 Loop time of 0.340675 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829461849 -388.829895024 -388.829895024 Force two-norm initial, final = 0.325878 2.35623e-06 Force max component initial, final = 0.2877 1.19289e-06 Final line search alpha, max atom move = 1 1.19289e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28977 | 0.28977 | 0.28977 | 0.0 | 85.06 Neigh | 0.008513 | 0.008513 | 0.008513 | 0.0 | 2.50 Comm | 0.010323 | 0.010323 | 0.010323 | 0.0 | 3.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.12 Other | | 0.03158 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1345425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345425 -388.8281 -388.8281 -24.509824 2.0062752 -17.101892 -58.433855 -388.8281 0 1345500 -388.82811 -388.82811 -0.20751992 -0.31994907 0.34533654 -0.64794722 -388.82811 0 1345600 -388.82811 -388.82811 0.011523559 -0.19447406 0.15200462 0.077040119 -388.82811 0 1345700 -388.82811 -388.82811 -0.066558525 -0.072281326 -0.052958236 -0.074436012 -388.82811 0 1345800 -388.82811 -388.82811 0.0008075967 0.016844775 0.0010765601 -0.015498545 -388.82811 0 1345900 -388.82811 -388.82811 0.00011870206 0.00013135253 0.00012962035 9.5133312e-05 -388.82811 0 1346000 -388.82811 -388.82811 1.2237111e-06 -1.7881012e-05 3.0553057e-05 -9.0009112e-06 -388.82811 0 1346100 -388.82811 -388.82811 -4.4031784e-08 -4.2770375e-08 -5.2874653e-08 -3.6450323e-08 -388.82811 0 1346200 -388.82811 -388.82811 1.9590457e-09 3.6486202e-09 1.312177e-10 2.0972993e-09 -388.82811 0 1346259 -388.82811 -388.82811 -1.4605208e-08 -1.4824915e-08 -1.1206732e-09 -2.7870035e-08 -388.82811 0 Loop time of 0.486674 on 1 procs for 834 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 = -388.828095703 -388.828114905 -388.828114905 Force two-norm initial, final = 0.07286 3.84405e-11 Force max component initial, final = 0.0696276 3.32098e-11 Final line search alpha, max atom move = 1 3.32098e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42296 | 0.42296 | 0.42296 | 0.0 | 86.91 Neigh | 0.0024052 | 0.0024052 | 0.0024052 | 0.0 | 0.49 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 2.97 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.13 Other | | 0.0461 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1346259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346259 -388.83671 -388.83671 -133.06155 -156.62191 -42.181919 -200.38082 -388.83671 0 1346300 -388.83715 -388.83715 14.46443 24.486017 6.1517817 12.755493 -388.83715 0 1346400 -388.83721 -388.83721 -0.66125346 -0.37383533 -1.0553091 -0.55461598 -388.83721 0 1346500 -388.83721 -388.83721 -0.0092551232 0.010223991 -0.026213596 -0.011775765 -388.83721 0 1346600 -388.83721 -388.83721 -0.0052280397 0.016324199 0.0056777043 -0.037686023 -388.83721 0 1346700 -388.83721 -388.83721 0.00082220363 0.0009342541 0.00079842212 0.00073393469 -388.83721 0 1346800 -388.83721 -388.83721 8.9299316e-07 1.1821854e-06 4.7964339e-07 1.0171507e-06 -388.83721 0 1346900 -388.83721 -388.83721 -5.3755426e-09 -4.0852253e-09 -3.9951705e-09 -8.046232e-09 -388.83721 0 1346933 -388.83721 -388.83721 -8.1557618e-09 -7.2336361e-09 -1.5209613e-08 -2.0240367e-09 -388.83721 0 Loop time of 0.400748 on 1 procs for 674 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 = -388.836706168 -388.837209048 -388.837209048 Force two-norm initial, final = 0.311794 2.08156e-11 Force max component initial, final = 0.238756 1.81162e-11 Final line search alpha, max atom move = 1 1.81162e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34213 | 0.34213 | 0.34213 | 0.0 | 85.37 Neigh | 0.0088456 | 0.0088456 | 0.0088456 | 0.0 | 2.21 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 3.04 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.13 Other | | 0.03695 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346933 -388.86198 -388.86198 -180.81399 -206.58873 -56.074379 -279.77885 -388.86198 0 1347000 -388.86307 -388.86307 -9.7166882 1.1692502 -21.487253 -8.8320621 -388.86307 0 1347100 -388.86311 -388.86311 -0.82703871 -1.0276794 -0.47134546 -0.98209129 -388.86311 0 1347200 -388.86311 -388.86311 -0.24187351 -0.30103488 -0.44365335 0.019067692 -388.86311 0 1347300 -388.86311 -388.86311 -0.016349746 -0.028960544 -0.035891714 0.015803019 -388.86311 0 1347400 -388.86311 -388.86311 -0.0007066282 0.007279993 -0.0070951812 -0.0023046964 -388.86311 0 1347500 -388.86311 -388.86311 0.00072044017 0.00082425058 0.00073466198 0.00060240795 -388.86311 0 1347514 -388.86311 -388.86311 -0.0017100737 -0.0023799682 -0.0011705525 -0.0015797005 -388.86311 0 Loop time of 0.386594 on 1 procs for 581 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 = -388.861975416 -388.863106407 -388.863106407 Force two-norm initial, final = 0.429843 3.69089e-06 Force max component initial, final = 0.333279 2.83476e-06 Final line search alpha, max atom move = 1 2.83476e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32018 | 0.32018 | 0.32018 | 0.0 | 82.82 Neigh | 0.01756 | 0.01756 | 0.01756 | 0.0 | 4.54 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 3.22 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.03579 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1347514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347514 -388.90194 -388.90194 -135.22233 -69.487479 -56.099481 -280.08003 -388.90194 0 1347600 -388.90313 -388.90313 0.71000464 0.51491474 1.046362 0.56873718 -388.90313 0 1347700 -388.90314 -388.90314 0.13589895 0.13308226 -0.013276058 0.28789065 -388.90314 0 1347800 -388.90314 -388.90314 0.034962387 0.077515086 0.0035794649 0.023792609 -388.90314 0 1347900 -388.90314 -388.90314 0.0053705988 0.054308418 -0.010767661 -0.027428961 -388.90314 0 1348000 -388.90314 -388.90314 -0.0015862304 -0.0019995851 -0.0017034431 -0.001055663 -388.90314 0 1348009 -388.90314 -388.90314 -0.0014982821 -0.001412549 -0.0017539248 -0.0013283724 -388.90314 0 Loop time of 0.309985 on 1 procs for 495 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 = -388.901935957 -388.903138713 -388.903138713 Force two-norm initial, final = 0.36583 3.55811e-06 Force max component initial, final = 0.333537 2.08808e-06 Final line search alpha, max atom move = 1 2.08808e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25033 | 0.25033 | 0.25033 | 0.0 | 80.75 Neigh | 0.022215 | 0.022215 | 0.022215 | 0.0 | 7.17 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 3.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.11 Other | | 0.027 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1348009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348009 -388.95135 -388.95135 -132.50003 -13.470097 -69.097946 -314.93203 -388.95135 0 1348100 -388.95294 -388.95294 -0.79269983 2.954137 3.7389999 -9.0712364 -388.95294 0 1348200 -388.95295 -388.95295 0.85413413 0.24385058 1.4418271 0.87672473 -388.95295 0 1348300 -388.95295 -388.95295 0.39546623 0.18117164 -0.14040198 1.145629 -388.95295 0 1348400 -388.95295 -388.95295 -0.29555584 -0.8370369 -0.094020527 0.044389895 -388.95295 0 1348500 -388.95295 -388.95295 -0.1845825 -0.08424648 -0.45600923 -0.0134918 -388.95295 0 1348600 -388.95295 -388.95295 -0.29363365 -0.61762571 -0.17308193 -0.090193314 -388.95295 0 1348700 -388.95295 -388.95295 -0.036964269 0.00085350501 -0.093430649 -0.018315662 -388.95295 0 1348800 -388.95295 -388.95295 -0.0013941271 -0.0013350685 -0.0017177764 -0.0011295365 -388.95295 0 1348900 -388.95295 -388.95295 -0.0024754574 -0.0020797178 -0.002942532 -0.0024041223 -388.95295 0 1349000 -388.95295 -388.95295 -4.2469619e-05 -0.00014116628 5.6921616e-05 -4.3164192e-05 -388.95295 0 1349046 -388.95295 -388.95295 -1.7483889e-06 -6.7863489e-06 -4.3056628e-06 5.8468449e-06 -388.95295 0 Loop time of 0.623473 on 1 procs for 1037 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951345996 -388.952949006 -388.952949006 Force two-norm initial, final = 0.40478 1.57765e-08 Force max component initial, final = 0.374956 8.07766e-09 Final line search alpha, max atom move = 1 8.07766e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53201 | 0.53201 | 0.53201 | 0.0 | 85.33 Neigh | 0.014459 | 0.014459 | 0.014459 | 0.0 | 2.32 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 3.03 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.13 Other | | 0.05715 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 1349046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349046 -389.0099 -389.0099 -256.9894 -215.93348 -126.19369 -428.84103 -389.0099 0 1349100 -389.0128 -389.0128 8.9615863 3.8352728 5.1353277 17.914159 -389.0128 0 1349200 -389.01289 -389.01289 -1.0149131 -1.0633543 -2.0943788 0.11299388 -389.01289 0 1349300 -389.01289 -389.01289 -0.28535284 -0.11068958 -0.2826278 -0.46274114 -389.01289 0 1349400 -389.01289 -389.01289 -0.8215871 0.68582388 -0.57077842 -2.5798068 -389.01289 0 1349500 -389.01289 -389.01289 0.16367647 0.18934315 0.1427327 0.15895356 -389.01289 0 1349600 -389.01289 -389.01289 -0.010885559 -0.016878305 0.00019807838 -0.01597645 -389.01289 0 1349700 -389.01289 -389.01289 0.0002853268 -0.00084700573 0.00016644736 0.0015365388 -389.01289 0 1349800 -389.01289 -389.01289 -3.9449998e-05 -4.0319489e-05 -4.1628964e-05 -3.6401541e-05 -389.01289 0 1349841 -389.01289 -389.01289 6.1463222e-08 6.0196032e-08 6.3306868e-08 6.0886767e-08 -389.01289 0 Loop time of 0.503959 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009899498 -389.012893099 -389.012893099 Force two-norm initial, final = 0.616181 7.52841e-10 Force max component initial, final = 0.510464 1.39582e-10 Final line search alpha, max atom move = 1 1.39582e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40828 | 0.40828 | 0.40828 | 0.0 | 81.01 Neigh | 0.034686 | 0.034686 | 0.034686 | 0.0 | 6.88 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Other | | 0.04401 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 117 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 : 1349841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349841 -389.08109 -389.08109 -270.72625 -208.77339 -135.64929 -467.75608 -389.08109 0 1349900 -389.08463 -389.08463 -16.582055 -20.424184 -13.120123 -16.201859 -389.08463 0 1350000 -389.08472 -389.08472 -3.1551731 -2.4199204 -8.1721442 1.1265452 -389.08472 0 1350100 -389.08474 -389.08474 -1.7182593 -1.9594609 0.50807339 -3.7033904 -389.08474 0 1350200 -389.08474 -389.08474 0.033864852 0.090528171 -0.01349136 0.024557744 -389.08474 0 1350300 -389.08474 -389.08474 0.0035901423 -0.023724439 0.053889724 -0.019394858 -389.08474 0 1350400 -389.08474 -389.08474 5.0002647e-05 -0.00012703743 0.00029411997 -1.7074596e-05 -389.08474 0 1350500 -389.08474 -389.08474 8.5407654e-06 2.0745164e-05 1.9669753e-06 2.9101569e-06 -389.08474 0 1350600 -389.08474 -389.08474 -3.3411678e-09 1.2063159e-07 -1.2999484e-06 1.1692933e-06 -389.08474 0 1350700 -389.08474 -389.08474 7.035178e-09 1.4769874e-09 2.2113142e-09 1.7417232e-08 -389.08474 0 1350800 -389.08474 -389.08474 5.1410751e-09 8.3483967e-09 -1.4468286e-11 7.089297e-09 -389.08474 0 1350845 -389.08474 -389.08474 -7.6812016e-10 1.8856028e-10 -1.1751982e-09 -1.3177225e-09 -389.08474 0 Loop time of 0.615108 on 1 procs for 1004 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 = -389.08109437 -389.084739847 -389.084739847 Force two-norm initial, final = 0.660977 2.90635e-12 Force max component initial, final = 0.556568 1.56779e-12 Final line search alpha, max atom move = 1 1.56779e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51433 | 0.51433 | 0.51433 | 0.0 | 83.62 Neigh | 0.025747 | 0.025747 | 0.025747 | 0.0 | 4.19 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 3.09 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.05509 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1350845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350845 -389.16 -389.16 -322.6966 -175.3643 -119.65588 -673.06963 -389.16 0 1350900 -389.16573 -389.16573 -12.315106 -18.967781 -8.1609754 -9.8165602 -389.16573 0 1351000 -389.16597 -389.16597 6.5077181 8.5851354 7.7550601 3.1829587 -389.16597 0 1351100 -389.16599 -389.16599 0.8658654 0.64882217 1.0129602 0.93581379 -389.16599 0 1351200 -389.16599 -389.16599 0.056222031 0.075554139 -0.12926432 0.22237628 -389.16599 0 1351300 -389.16599 -389.16599 -0.00058068766 0.0018738042 0.0013654019 -0.0049812691 -389.16599 0 1351332 -389.16599 -389.16599 0.003521637 0.0041627603 0.0048518723 0.0015502785 -389.16599 0 Loop time of 0.312879 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 = -389.159998503 -389.165988345 -389.165988345 Force two-norm initial, final = 0.867935 1.08416e-05 Force max component initial, final = 0.800543 5.76661e-06 Final line search alpha, max atom move = 1 5.76661e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24688 | 0.24688 | 0.24688 | 0.0 | 78.91 Neigh | 0.028569 | 0.028569 | 0.028569 | 0.0 | 9.13 Comm | 0.010362 | 0.010362 | 0.010362 | 0.0 | 3.31 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.12 Other | | 0.02662 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351332 -389.24758 -389.24758 -288.46734 -102.00752 -93.420644 -669.97384 -389.24758 0 1351400 -389.25289 -389.25289 20.699808 6.5095936 11.149205 44.440624 -389.25289 0 1351500 -389.25313 -389.25313 1.9227763 2.7751822 3.6715628 -0.67841626 -389.25313 0 1351600 -389.25314 -389.25314 0.0628035 -0.60974257 0.62372222 0.17443086 -389.25314 0 1351700 -389.25314 -389.25314 -0.10902119 -0.15918526 -0.08919972 -0.078678575 -389.25314 0 1351800 -389.25314 -389.25314 -0.022370385 0.0069834283 -0.10202889 0.027934303 -389.25314 0 1351900 -389.25314 -389.25314 -0.0078215229 0.0023678456 -0.0056439244 -0.02018849 -389.25314 0 1352000 -389.25314 -389.25314 -0.0085425487 -0.010066945 -0.0084312349 -0.0071294662 -389.25314 0 1352100 -389.25314 -389.25314 2.653945e-05 -0.00014925166 -0.00010919358 0.00033806359 -389.25314 0 1352200 -389.25314 -389.25314 6.7484555e-05 0.00012060861 0.00014149724 -5.9652191e-05 -389.25314 0 1352300 -389.25314 -389.25314 1.1611171e-08 8.0106865e-08 -5.2628494e-08 7.355143e-09 -389.25314 0 1352400 -389.25314 -389.25314 -3.4095193e-08 -3.1520278e-08 -3.759633e-08 -3.3168971e-08 -389.25314 0 1352500 -389.25314 -389.25314 6.5834916e-09 1.0920186e-08 3.8887229e-09 4.9415659e-09 -389.25314 0 1352548 -389.25314 -389.25314 -2.135505e-09 2.9749598e-09 -3.001672e-09 -6.3798028e-09 -389.25314 0 Loop time of 0.735974 on 1 procs for 1216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24758243 -389.253138589 -389.253138589 Force two-norm initial, final = 0.843962 1.02056e-11 Force max component initial, final = 0.796406 7.58527e-12 Final line search alpha, max atom move = 1 7.58527e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6157 | 0.6157 | 0.6157 | 0.0 | 83.66 Neigh | 0.02837 | 0.02837 | 0.02837 | 0.0 | 3.85 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 3.14 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.13 Other | | 0.06762 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352548 -389.33104 -389.33104 -221.2968 -60.567009 -66.633333 -536.69007 -389.33104 0 1352600 -389.33492 -389.33492 -10.724343 -20.649197 0.89409411 -12.417925 -389.33492 0 1352700 -389.33503 -389.33503 -0.36820629 0.042264928 -1.249356 0.10247223 -389.33503 0 1352800 -389.33503 -389.33503 -0.0006595714 0.094042807 -0.11041184 0.014390324 -389.33503 0 1352900 -389.33503 -389.33503 0.049358984 -0.14639917 0.24903791 0.045438203 -389.33503 0 1353000 -389.33503 -389.33503 0.034278678 0.090745583 0.072295108 -0.060204655 -389.33503 0 1353100 -389.33503 -389.33503 0.020127297 0.015803103 0.04512014 -0.00054135201 -389.33503 0 1353200 -389.33503 -389.33503 0.025999015 0.032563511 0.026680715 0.018752817 -389.33503 0 1353300 -389.33503 -389.33503 0.00018548002 0.0029459402 0.00031074678 -0.0027002469 -389.33503 0 1353400 -389.33503 -389.33503 0.00016504735 0.00018443042 0.00011634848 0.00019436314 -389.33503 0 1353500 -389.33503 -389.33503 6.2108388e-07 1.4084353e-06 3.7371847e-06 -3.2823684e-06 -389.33503 0 1353600 -389.33503 -389.33503 -2.5646375e-06 -5.0726897e-06 -2.6904425e-06 6.9219833e-08 -389.33503 0 1353700 -389.33503 -389.33503 -1.6989354e-09 -6.8125011e-09 1.1966114e-08 -1.0250419e-08 -389.33503 0 1353731 -389.33503 -389.33503 -6.5618547e-09 -1.8336566e-08 1.0361457e-08 -1.1710454e-08 -389.33503 0 Loop time of 0.699642 on 1 procs for 1183 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331037488 -389.335026413 -389.335026413 Force two-norm initial, final = 0.678871 3.60181e-11 Force max component initial, final = 0.637676 2.17769e-11 Final line search alpha, max atom move = 1 2.17769e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59376 | 0.59376 | 0.59376 | 0.0 | 84.87 Neigh | 0.018243 | 0.018243 | 0.018243 | 0.0 | 2.61 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 3.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.13 Other | | 0.06496 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1353731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353731 -389.39856 -389.39856 -152.82144 -62.102533 -28.582161 -367.77964 -389.39856 0 1353800 -389.401 -389.401 -9.3175654 -12.023608 -2.8191903 -13.109898 -389.401 0 1353900 -389.40103 -389.40103 0.044047402 0.023823614 0.015063307 0.093255285 -389.40103 0 1354000 -389.40103 -389.40103 0.37730887 0.24503885 0.52853202 0.35835574 -389.40103 0 1354100 -389.40103 -389.40103 0.22151867 0.23716974 0.19648131 0.23090497 -389.40103 0 1354200 -389.40103 -389.40103 -0.0026027411 -0.029224657 0.016204689 0.0052117448 -389.40103 0 1354300 -389.40103 -389.40103 -4.3853134e-05 2.1901065e-05 -0.00017801091 2.4550444e-05 -389.40103 0 1354400 -389.40103 -389.40103 -3.7692973e-05 -1.0905004e-05 -8.2486813e-05 -1.9687104e-05 -389.40103 0 1354500 -389.40103 -389.40103 2.11356e-07 2.1762088e-07 2.0200901e-07 2.1443811e-07 -389.40103 0 1354600 -389.40103 -389.40103 -6.1603267e-11 -2.4949732e-09 -2.2548806e-09 4.565044e-09 -389.40103 0 1354641 -389.40103 -389.40103 -5.9264289e-09 -1.1197836e-08 -3.9957903e-09 -2.5856602e-09 -389.40103 0 Loop time of 0.549309 on 1 procs for 910 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 = -389.398563775 -389.401032254 -389.401032254 Force two-norm initial, final = 0.476329 1.53186e-11 Force max component initial, final = 0.43684 1.32964e-11 Final line search alpha, max atom move = 1 1.32964e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4642 | 0.4642 | 0.4642 | 0.0 | 84.51 Neigh | 0.01655 | 0.01655 | 0.01655 | 0.0 | 3.01 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 3.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.05087 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1354641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354641 -389.44198 -389.44198 -63.129396 -27.586282 4.2167165 -166.01862 -389.44198 0 1354700 -389.44292 -389.44292 -4.788208 -4.3680304 -14.179707 4.1831136 -389.44292 0 1354800 -389.44293 -389.44293 0.15209426 -0.2013547 0.50689506 0.15074242 -389.44293 0 1354900 -389.44293 -389.44293 0.20520268 0.62970029 -0.56634874 0.55225649 -389.44293 0 1355000 -389.44293 -389.44293 0.57287293 0.51530309 0.8435571 0.3597586 -389.44293 0 1355100 -389.44293 -389.44293 -0.034639124 -0.030406951 -0.043013994 -0.030496427 -389.44293 0 1355200 -389.44293 -389.44293 -0.025816039 -0.026196357 -0.030565092 -0.020686669 -389.44293 0 1355300 -389.44293 -389.44293 -0.043684931 -0.0098325803 -0.073969653 -0.047252561 -389.44293 0 1355400 -389.44293 -389.44293 0.075224434 0.080613661 0.074814081 0.070245562 -389.44293 0 1355500 -389.44293 -389.44293 0.0030875081 0.002906236 0.0030358954 0.0033203929 -389.44293 0 1355552 -389.44293 -389.44293 1.5825993e-05 1.4768079e-05 2.8982561e-05 3.7273399e-06 -389.44293 0 Loop time of 0.531731 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441979439 -389.442926944 -389.442926944 Force two-norm initial, final = 0.228989 7.26692e-08 Force max component initial, final = 0.197149 3.44123e-08 Final line search alpha, max atom move = 1 3.44123e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45497 | 0.45497 | 0.45497 | 0.0 | 85.56 Neigh | 0.010609 | 0.010609 | 0.010609 | 0.0 | 2.00 Comm | 0.01622 | 0.01622 | 0.01622 | 0.0 | 3.05 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.13 Other | | 0.04908 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1355552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355552 -389.45482 -389.45482 -34.535437 -8.7870589 -33.954864 -60.86439 -389.45482 0 1355600 -389.45488 -389.45488 0.97953512 0.99097976 1.015635 0.93199056 -389.45488 0 1355700 -389.45488 -389.45488 -0.0096007326 -0.062459165 0.040990493 -0.0073335258 -389.45488 0 1355800 -389.45488 -389.45488 -0.060132766 -0.042213501 -0.07231793 -0.065866866 -389.45488 0 1355844 -389.45488 -389.45488 -0.028984963 -0.029479968 -0.032871977 -0.024602944 -389.45488 0 Loop time of 0.174189 on 1 procs for 292 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 = -389.454820536 -389.454880518 -389.454880518 Force two-norm initial, final = 0.0870208 6.75481e-05 Force max component initial, final = 0.0722695 3.90308e-05 Final line search alpha, max atom move = 1 3.90308e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1477 | 0.1477 | 0.1477 | 0.0 | 84.79 Neigh | 0.00495 | 0.00495 | 0.00495 | 0.0 | 2.84 Comm | 0.0052946 | 0.0052946 | 0.0052946 | 0.0 | 3.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.12 Other | | 0.016 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355844 -389.43238 -389.43238 44.534784 72.316378 14.420265 46.867709 -389.43238 0 1355900 -389.43297 -389.43297 -0.58739263 -0.69939265 -0.73523347 -0.32755176 -389.43297 0 1356000 -389.43297 -389.43297 -0.29784225 -0.27660299 -0.28346039 -0.33346338 -389.43297 0 1356100 -389.43297 -389.43297 -0.34231275 -0.068739862 -0.48720581 -0.47099258 -389.43297 0 1356200 -389.43297 -389.43297 -0.017135082 -0.027723032 -0.016678986 -0.0070032263 -389.43297 0 1356300 -389.43297 -389.43297 0.0077742559 0.010427033 0.0074796476 0.0054160876 -389.43297 0 1356352 -389.43297 -389.43297 0.00039692107 0.00033141468 0.00043291203 0.0004264365 -389.43297 0 Loop time of 0.296699 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432383394 -389.432973049 -389.432973049 Force two-norm initial, final = 0.146837 8.37132e-07 Force max component initial, final = 0.0858631 5.14024e-07 Final line search alpha, max atom move = 1 5.14024e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25664 | 0.25664 | 0.25664 | 0.0 | 86.50 Neigh | 0.00284 | 0.00284 | 0.00284 | 0.0 | 0.96 Comm | 0.0088799 | 0.0088799 | 0.0088799 | 0.0 | 2.99 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.14 Other | | 0.02784 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1356352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356352 -389.37621 -389.37621 179.23491 157.21618 50.441795 330.04676 -389.37621 0 1356400 -389.37857 -389.37857 5.0347354 -16.424388 -4.0915618 35.620156 -389.37857 0 1356500 -389.37863 -389.37863 -0.83129072 -1.9101474 -0.44737682 -0.1363479 -389.37863 0 1356600 -389.37863 -389.37863 -0.51629077 -0.45836925 -0.59885878 -0.49164429 -389.37863 0 1356700 -389.37863 -389.37863 0.17097429 0.14247142 0.180332 0.19011946 -389.37863 0 1356800 -389.37863 -389.37863 -0.003083348 -0.020532112 0.017521887 -0.0062398195 -389.37863 0 1356900 -389.37863 -389.37863 0.00012012738 0.00012187083 0.0001044903 0.00013402101 -389.37863 0 1357000 -389.37863 -389.37863 6.0928285e-08 -2.3863073e-06 3.379801e-07 2.231112e-06 -389.37863 0 1357100 -389.37863 -389.37863 1.2618791e-07 -4.9289135e-07 1.7258631e-07 6.9886876e-07 -389.37863 0 1357200 -389.37863 -389.37863 -4.3450551e-09 -4.3719485e-09 -5.3592637e-09 -3.303953e-09 -389.37863 0 1357300 -389.37863 -389.37863 -7.8009182e-09 -8.8288277e-09 -4.4942806e-09 -1.0079646e-08 -389.37863 0 1357305 -389.37863 -389.37863 9.8267521e-10 -3.4048545e-10 -3.235624e-10 3.6120735e-09 -389.37863 0 Loop time of 0.581123 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 = -389.376210031 -389.378631184 -389.378631184 Force two-norm initial, final = 0.480135 4.77847e-12 Force max component initial, final = 0.391891 4.28896e-12 Final line search alpha, max atom move = 1 4.28896e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 83.81 Neigh | 0.021655 | 0.021655 | 0.021655 | 0.0 | 3.73 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 3.11 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.05345 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357305 -389.29595 -389.29595 181.49471 64.871109 9.0419579 470.57106 -389.29595 0 1357400 -389.29962 -389.29962 -1.3688851 3.7893604 5.7412195 -13.637235 -389.29962 0 1357500 -389.29963 -389.29963 0.4941046 0.14749751 0.96874298 0.36607331 -389.29963 0 1357600 -389.29963 -389.29963 0.30302721 0.090859604 0.48869667 0.32952536 -389.29963 0 1357700 -389.29963 -389.29963 -0.52859546 -0.54137738 -0.51520881 -0.5292002 -389.29963 0 1357800 -389.29963 -389.29963 0.0012896911 0.0038599967 0.00054299629 -0.00053391975 -389.29963 0 1357900 -389.29963 -389.29963 0.0026483918 0.0045848668 -0.00077716719 0.0041374758 -389.29963 0 1358000 -389.29963 -389.29963 0.00016364363 0.00020500579 9.3477898e-05 0.00019244718 -389.29963 0 1358076 -389.29963 -389.29963 -5.1811876e-09 -2.7900264e-06 2.23065e-06 5.4383287e-07 -389.29963 0 Loop time of 0.463887 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 = -389.295945128 -389.299633523 -389.299633523 Force two-norm initial, final = 0.61204 7.17695e-09 Force max component initial, final = 0.558869 3.31463e-09 Final line search alpha, max atom move = 1 3.31463e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38758 | 0.38758 | 0.38758 | 0.0 | 83.55 Neigh | 0.018633 | 0.018633 | 0.018633 | 0.0 | 4.02 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 3.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.04224 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1358076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358076 -389.20088 -389.20088 222.42118 36.773374 48.315163 582.17501 -389.20088 0 1358100 -389.2054 -389.2054 6.4329931 5.4990324 -1.7409447 15.540892 -389.2054 0 1358200 -389.2057 -389.2057 0.59127661 0.40125024 0.27860787 1.0939717 -389.2057 0 1358300 -389.20571 -389.20571 -0.7532746 -0.46996724 -0.054057443 -1.7357991 -389.20571 0 1358400 -389.20571 -389.20571 -0.68633568 -0.77188174 -1.2505857 -0.036539575 -389.20571 0 1358500 -389.20571 -389.20571 0.037111658 0.058715414 0.036591333 0.016028227 -389.20571 0 1358600 -389.20571 -389.20571 0.0012072671 0.005052223 -0.00042075411 -0.0010096677 -389.20571 0 1358682 -389.20571 -389.20571 0.0038291577 0.0027963437 0.0049028582 0.003788271 -389.20571 0 Loop time of 0.38487 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200878334 -389.205710506 -389.205710506 Force two-norm initial, final = 0.744041 9.36668e-06 Force max component initial, final = 0.691575 5.82609e-06 Final line search alpha, max atom move = 1 5.82609e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30975 | 0.30975 | 0.30975 | 0.0 | 80.48 Neigh | 0.027962 | 0.027962 | 0.027962 | 0.0 | 7.27 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 3.25 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.03409 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 88 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 : 1358682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358682 -389.10049 -389.10049 257.25453 47.901088 78.345955 645.51654 -389.10049 0 1358700 -389.10534 -389.10534 -8.6538995 34.905871 -90.418417 29.550847 -389.10534 0 1358800 -389.10595 -389.10595 -0.22610368 1.8461859 -3.660071 1.135574 -389.10595 0 1358900 -389.10597 -389.10597 1.0008668 2.6712456 -0.71768051 1.0490354 -389.10597 0 1359000 -389.10597 -389.10597 0.28963571 0.46444746 -0.01651971 0.42097939 -389.10597 0 1359100 -389.10597 -389.10597 -0.00042282024 0.013352747 -0.014938882 0.00031767422 -389.10597 0 1359200 -389.10597 -389.10597 0.0061139578 0.0056148733 0.0068965987 0.0058304015 -389.10597 0 1359217 -389.10597 -389.10597 -0.0007714748 0.00017268143 -0.0018364352 -0.00065067061 -389.10597 0 Loop time of 0.340589 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100487145 -389.105967732 -389.105967732 Force two-norm initial, final = 0.821355 2.86367e-06 Force max component initial, final = 0.767049 2.18309e-06 Final line search alpha, max atom move = 1 2.18309e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27082 | 0.27082 | 0.27082 | 0.0 | 79.51 Neigh | 0.028325 | 0.028325 | 0.028325 | 0.0 | 8.32 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.12 Other | | 0.02963 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1359217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359217 -389.00369 -389.00369 322.23229 148.64779 121.4041 696.64498 -389.00369 0 1359300 -389.00977 -389.00977 1.7596896 1.6556025 9.6135354 -5.990069 -389.00977 0 1359400 -389.00988 -389.00988 -2.1408232 -6.1060933 1.403626 -1.7200021 -389.00988 0 1359500 -389.00988 -389.00988 -1.4363181 -1.5141688 0.13684842 -2.9316339 -389.00988 0 1359600 -389.00988 -389.00988 -0.26201724 1.4504406 -2.031206 -0.20528629 -389.00988 0 1359700 -389.00988 -389.00988 0.2260087 0.20322661 0.1830955 0.29170399 -389.00988 0 1359800 -389.00988 -389.00988 0.20714217 0.19004195 0.2382704 0.19311415 -389.00988 0 1359900 -389.00988 -389.00988 0.21353608 0.12422488 0.18335337 0.33303 -389.00988 0 1360000 -389.00988 -389.00988 0.17366357 0.27168305 0.039938936 0.20936874 -389.00988 0 1360100 -389.00988 -389.00988 0.086499136 0.12489879 0.041782968 0.092815653 -389.00988 0 1360200 -389.00988 -389.00988 0.011363578 0.03595922 -0.020050201 0.018181716 -389.00988 0 1360300 -389.00988 -389.00988 0.013851249 0.015928639 0.0094496608 0.016175448 -389.00988 0 1360400 -389.00988 -389.00988 -7.2333217e-06 0.00034584451 -0.00051658441 0.00014903994 -389.00988 0 1360500 -389.00988 -389.00988 -7.4863598e-05 -9.21997e-05 -5.3071981e-05 -7.9319112e-05 -389.00988 0 1360600 -389.00988 -389.00988 8.8099493e-09 2.6267363e-07 -5.0734298e-07 2.7109919e-07 -389.00988 0 1360698 -389.00988 -389.00988 -1.174309e-08 -1.2972575e-08 -9.5938031e-09 -1.2662893e-08 -389.00988 0 Loop time of 0.908711 on 1 procs for 1481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003689883 -389.009882931 -389.009882931 Force two-norm initial, final = 0.901166 2.90402e-11 Force max component initial, final = 0.828117 1.54291e-11 Final line search alpha, max atom move = 1 1.54291e-11 Iterations, force evaluations = 1481 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76884 | 0.76884 | 0.76884 | 0.0 | 84.61 Neigh | 0.026884 | 0.026884 | 0.026884 | 0.0 | 2.96 Comm | 0.027744 | 0.027744 | 0.027744 | 0.0 | 3.05 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.13 Other | | 0.08385 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1360698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360698 -389.06677 -389.06677 -144.69729 -28.961013 -36.389063 -368.7418 -389.06677 0 1360700 -389.06688 -389.06688 -45.651005 -71.020035 -71.636388 5.7034086 -389.06688 0 1360800 -389.06874 -389.06874 -4.7962522 -8.783062 -7.2593447 1.6536499 -389.06874 0 1360900 -389.06875 -389.06875 0.68520948 0.28889397 0.88664059 0.88009386 -389.06875 0 1361000 -389.06875 -389.06875 0.56948634 0.19577944 1.3722396 0.14044002 -389.06875 0 1361100 -389.06875 -389.06875 0.37731606 0.16561381 0.63041096 0.33592341 -389.06875 0 1361200 -389.06875 -389.06875 0.16871679 0.26470822 0.19971506 0.041727085 -389.06875 0 1361300 -389.06875 -389.06875 0.11270243 0.2225972 0.029398911 0.086111183 -389.06875 0 1361400 -389.06875 -389.06875 0.11436425 0.11174025 0.1219491 0.1094034 -389.06875 0 1361499 -389.06875 -389.06875 0.00012287586 -0.0003081546 0.00095113388 -0.00027435171 -389.06875 0 Loop time of 0.482666 on 1 procs for 801 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 = -389.06676739 -389.068754433 -389.068754433 Force two-norm initial, final = 0.462929 6.8505e-06 Force max component initial, final = 0.438563 1.89709e-06 Final line search alpha, max atom move = 1 1.89709e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4023 | 0.4023 | 0.4023 | 0.0 | 83.35 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 4.50 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 3.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.04293 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361499 -388.98113 -388.98113 339.55523 212.88898 156.58941 649.18729 -388.98113 0 1361500 -388.98132 -388.98132 -153.78537 -230.75955 -267.09056 36.494006 -388.98132 0 1361600 -388.98659 -388.98659 -54.994678 -46.093267 12.365283 -131.25605 -388.98659 0 1361700 -388.98669 -388.98669 -0.15824388 0.059558438 -0.077471575 -0.45681851 -388.98669 0 1361800 -388.98669 -388.98669 -1.1393987 -0.62173153 -1.1211097 -1.675355 -388.98669 0 1361900 -388.98669 -388.98669 0.027554325 0.034595142 0.012523994 0.03554384 -388.98669 0 1362000 -388.98669 -388.98669 0.00025599906 -0.0007232542 0.00016446134 0.00132679 -388.98669 0 1362100 -388.98669 -388.98669 0.00071421687 0.00028889023 0.00096400128 0.0008897591 -388.98669 0 1362200 -388.98669 -388.98669 1.010835e-05 -6.7984947e-06 1.6156804e-05 2.096674e-05 -388.98669 0 1362300 -388.98669 -388.98669 3.9527942e-08 3.1176193e-07 1.625393e-07 -3.557174e-07 -388.98669 0 1362399 -388.98669 -388.98669 9.1506315e-09 2.4609014e-08 -1.6713578e-08 1.9556459e-08 -388.98669 0 Loop time of 0.562601 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.981129977 -388.986687564 -388.986687564 Force two-norm initial, final = 0.868932 4.25315e-11 Force max component initial, final = 0.771892 2.92751e-11 Final line search alpha, max atom move = 1 2.92751e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46418 | 0.46418 | 0.46418 | 0.0 | 82.51 Neigh | 0.029386 | 0.029386 | 0.029386 | 0.0 | 5.22 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 3.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.12 Other | | 0.05044 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 102 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 : 1362399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362399 -388.91683 -388.91683 287.5683 165.88934 123.63779 573.17778 -388.91683 0 1362400 -388.91698 -388.91698 -142.73628 -216.7007 -242.832 31.323865 -388.91698 0 1362500 -388.92122 -388.92122 -5.1079528 11.848173 10.073318 -37.24535 -388.92122 0 1362600 -388.92128 -388.92128 1.2960225 0.045992783 1.7583449 2.0837299 -388.92128 0 1362700 -388.92128 -388.92128 0.025087909 -0.0027287704 0.01972688 0.058265617 -388.92128 0 1362800 -388.92128 -388.92128 0.020434004 -0.061959946 0.12427412 -0.0010121577 -388.92128 0 1362900 -388.92128 -388.92128 0.0091648292 -0.027920328 0.023188421 0.032226395 -388.92128 0 1363000 -388.92128 -388.92128 0.0048767827 -0.007567673 0.012388368 0.0098096527 -388.92128 0 1363100 -388.92128 -388.92128 0.0069011886 0.008796241 0.0047718193 0.0071355053 -388.92128 0 1363200 -388.92128 -388.92128 -4.1184516e-08 4.616985e-06 -3.2460907e-08 -4.7080776e-06 -388.92128 0 1363300 -388.92128 -388.92128 9.2998507e-09 5.246478e-09 1.9610117e-08 3.0429572e-09 -388.92128 0 1363400 -388.92128 -388.92128 4.5175914e-09 7.0425584e-09 4.5190963e-09 1.9911195e-09 -388.92128 0 1363500 -388.92128 -388.92128 -5.6244324e-09 -2.5445143e-09 -6.3651562e-09 -7.9636268e-09 -388.92128 0 1363600 -388.92128 -388.92128 -5.4926285e-10 -3.296466e-09 2.6869099e-09 -1.0382324e-09 -388.92128 0 1363638 -388.92128 -388.92128 -2.8666162e-09 -2.8148724e-09 -3.8355181e-09 -1.9494582e-09 -388.92128 0 Loop time of 0.770594 on 1 procs for 1239 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916830393 -388.921284444 -388.921284444 Force two-norm initial, final = 0.752632 6.19553e-12 Force max component initial, final = 0.681916 4.56631e-12 Final line search alpha, max atom move = 1 4.56631e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63801 | 0.63801 | 0.63801 | 0.0 | 82.79 Neigh | 0.03779 | 0.03779 | 0.03779 | 0.0 | 4.90 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 3.14 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.12 Other | | 0.0694 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 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 : 1363638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363638 -388.86601 -388.86601 178.77439 27.896787 69.969271 438.45711 -388.86601 0 1363700 -388.86876 -388.86876 2.6550028 1.2285962 2.7363493 4.000063 -388.86876 0 1363800 -388.8689 -388.8689 0.13278184 0.23061094 0.14187881 0.025855784 -388.8689 0 1363900 -388.8689 -388.8689 -0.34896997 -1.1024835 0.03077619 0.024797368 -388.8689 0 1364000 -388.8689 -388.8689 0.0047534283 -0.037854234 0.025769555 0.026344964 -388.8689 0 1364100 -388.8689 -388.8689 -0.16853368 -0.22075951 -0.12988851 -0.15495302 -388.8689 0 1364200 -388.8689 -388.8689 -0.14043292 -0.10080406 -0.1600838 -0.16041089 -388.8689 0 1364300 -388.8689 -388.8689 -0.058356973 -0.070666357 -0.065769782 -0.038634781 -388.8689 0 1364400 -388.8689 -388.8689 -0.00030796874 0.00038392042 -0.00010725739 -0.0012005693 -388.8689 0 1364465 -388.8689 -388.8689 3.8076649e-05 4.9332446e-05 -4.4253303e-05 0.0001091508 -388.8689 0 Loop time of 0.503555 on 1 procs for 827 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 = -388.866006083 -388.868904226 -388.868904226 Force two-norm initial, final = 0.549444 6.28051e-07 Force max component initial, final = 0.521926 1.29901e-07 Final line search alpha, max atom move = 1 1.29901e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41515 | 0.41515 | 0.41515 | 0.0 | 82.44 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 5.42 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 3.16 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04448 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 1364465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364465 -388.82907 -388.82907 194.21162 125.31389 61.156742 396.16423 -388.82907 0 1364500 -388.83087 -388.83087 11.927598 0.46524183 6.6480819 28.669469 -388.83087 0 1364600 -388.83113 -388.83113 0.26180371 0.58110504 -1.1388595 1.3431655 -388.83113 0 1364700 -388.83115 -388.83115 -1.0351572 -0.93879804 -0.57409373 -1.5925798 -388.83115 0 1364800 -388.83115 -388.83115 -0.68391815 -0.80811683 -0.25924888 -0.98438873 -388.83115 0 1364900 -388.83115 -388.83115 0.03209703 0.045368988 0.13182374 -0.080901638 -388.83115 0 1365000 -388.83115 -388.83115 -0.0018204224 -0.002080733 -0.0014384615 -0.0019420728 -388.83115 0 1365023 -388.83115 -388.83115 0.004618505 0.0069106675 0.0034199886 0.0035248588 -388.83115 0 Loop time of 0.35456 on 1 procs for 558 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 = -388.829074494 -388.831146737 -388.831146737 Force two-norm initial, final = 0.514293 1.02364e-05 Force max component initial, final = 0.471798 8.23256e-06 Final line search alpha, max atom move = 1 8.23256e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27951 | 0.27951 | 0.27951 | 0.0 | 78.83 Neigh | 0.032329 | 0.032329 | 0.032329 | 0.0 | 9.12 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 3.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.11 Other | | 0.0303 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 1365023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365023 -388.80855 -388.80855 151.10475 255.68019 24.325043 173.30901 -388.80855 0 1365100 -388.80937 -388.80937 2.2906498 3.7395892 1.8795187 1.2528417 -388.80937 0 1365200 -388.80939 -388.80939 0.88871837 0.44374402 0.86370915 1.358702 -388.80939 0 1365300 -388.80939 -388.80939 0.21073006 0.04570146 0.13641844 0.45007028 -388.80939 0 1365378 -388.80939 -388.80939 0.004764581 -0.030172415 0.011118635 0.033347523 -388.80939 0 Loop time of 0.227115 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808553716 -388.809386453 -388.809386453 Force two-norm initial, final = 0.378479 0.000104836 Force max component initial, final = 0.304614 3.97356e-05 Final line search alpha, max atom move = 1 3.97356e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18979 | 0.18979 | 0.18979 | 0.0 | 83.57 Neigh | 0.0081804 | 0.0081804 | 0.0081804 | 0.0 | 3.60 Comm | 0.0071869 | 0.0071869 | 0.0071869 | 0.0 | 3.16 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.14 Other | | 0.02159 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1365378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365378 -388.80267 -388.80267 29.887536 76.571524 0.27607519 12.81501 -388.80267 0 1365400 -388.80272 -388.80272 3.5664571 1.7412211 5.7372671 3.2208832 -388.80272 0 1365500 -388.80273 -388.80273 0.51258338 0.3127868 0.58054158 0.64442174 -388.80273 0 1365600 -388.80273 -388.80273 0.42095454 0.56352749 0.46354418 0.23579194 -388.80273 0 1365700 -388.80273 -388.80273 0.23187181 0.40432363 0.12389481 0.16739698 -388.80273 0 1365800 -388.80273 -388.80273 0.024035342 0.025399955 0.022571719 0.024134351 -388.80273 0 1365900 -388.80273 -388.80273 -0.00078044118 -0.00085425703 -0.00071510116 -0.00077196536 -388.80273 0 1366000 -388.80273 -388.80273 7.5359815e-08 4.628052e-07 -8.4569997e-07 6.0897422e-07 -388.80273 0 1366100 -388.80273 -388.80273 -8.3396517e-08 -2.7397565e-07 2.3079798e-08 7.0630259e-10 -388.80273 0 1366200 -388.80273 -388.80273 -4.1863943e-09 -7.4276847e-09 -3.9023316e-09 -1.2291667e-09 -388.80273 0 1366261 -388.80273 -388.80273 3.3697251e-09 6.9918909e-09 6.2022675e-09 -3.0849831e-09 -388.80273 0 Loop time of 0.510512 on 1 procs for 883 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 = -388.802671208 -388.802726985 -388.802726985 Force two-norm initial, final = 0.0959472 1.18751e-11 Force max component initial, final = 0.0912535 8.33222e-12 Final line search alpha, max atom move = 1 8.33222e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44501 | 0.44501 | 0.44501 | 0.0 | 87.17 Neigh | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.23 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 2.98 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.13 Other | | 0.04829 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14313 ave 14313 max 14313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14313 Ave neighs/atom = 123.388 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 : 1366261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366261 -388.80573 -388.80573 -49.9437 -4.5659005 -32.412992 -112.85221 -388.80573 0 1366300 -388.80583 -388.80583 -1.7288098 -10.473511 4.4912264 0.79585535 -388.80583 0 1366400 -388.80585 -388.80585 -0.413625 -2.0850005 0.91095284 -0.066827335 -388.80585 0 1366500 -388.80585 -388.80585 -0.017358537 0.034925983 -0.20848624 0.12148465 -388.80585 0 1366600 -388.80585 -388.80585 0.0014300078 0.0012399185 0.00051180219 0.0025383027 -388.80585 0 1366601 -388.80585 -388.80585 -9.030835e-05 -1.3103869e-05 0.00015596163 -0.00041378281 -388.80585 0 Loop time of 0.210888 on 1 procs for 340 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 = -388.80572937 -388.805850371 -388.805850371 Force two-norm initial, final = 0.141691 1.30653e-06 Force max component initial, final = 0.134498 4.93169e-07 Final line search alpha, max atom move = 1 4.93169e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17732 | 0.17732 | 0.17732 | 0.0 | 84.08 Neigh | 0.0071437 | 0.0071437 | 0.0071437 | 0.0 | 3.39 Comm | 0.0065238 | 0.0065238 | 0.0065238 | 0.0 | 3.09 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.13 Other | | 0.01956 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366601 -388.82213 -388.82213 -210.58408 -289.78853 -62.991096 -278.97262 -388.82213 0 1366700 -388.8233 -388.8233 -4.4768119 -3.8470199 -8.5772404 -1.0061754 -388.8233 0 1366800 -388.82331 -388.82331 -2.5659852 -1.6423882 -4.5543899 -1.5011776 -388.82331 0 1366900 -388.82331 -388.82331 -1.5516388 -1.0377344 -4.1512633 0.53408115 -388.82331 0 1367000 -388.82331 -388.82331 2.3582017 3.2275863 3.5431325 0.3038862 -388.82331 0 1367100 -388.82331 -388.82331 0.56835568 1.1077382 0.088337236 0.50899158 -388.82331 0 1367200 -388.82331 -388.82331 0.54225396 0.81643249 0.44417935 0.36615005 -388.82331 0 1367300 -388.82331 -388.82331 0.56384985 0.95539714 0.1229807 0.61317171 -388.82331 0 1367400 -388.82332 -388.82332 0.038291965 0.04129039 0.030828198 0.042757308 -388.82332 0 1367500 -388.82332 -388.82332 -2.8950262e-05 -1.423235e-05 -0.00030034075 0.00022772232 -388.82332 0 1367600 -388.82332 -388.82332 -3.8510253e-06 -3.8696533e-06 -4.8082784e-06 -2.8751443e-06 -388.82332 0 1367700 -388.82332 -388.82332 -2.1589422e-06 -2.2529795e-06 -2.4985624e-06 -1.7252849e-06 -388.82332 0 1367800 -388.82332 -388.82332 2.5802222e-09 1.6136889e-08 2.7614145e-09 -1.1157637e-08 -388.82332 0 1367900 -388.82332 -388.82332 1.1128955e-08 1.6342783e-08 9.4608568e-09 7.5832245e-09 -388.82332 0 1367906 -388.82332 -388.82332 1.9753912e-09 1.6147385e-09 -3.7054265e-09 8.0168616e-09 -388.82332 0 Loop time of 0.818156 on 1 procs for 1305 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.822129021 -388.823315097 -388.823315097 Force two-norm initial, final = 0.492627 1.1678e-11 Force max component initial, final = 0.345337 9.55243e-12 Final line search alpha, max atom move = 1 9.55243e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69291 | 0.69291 | 0.69291 | 0.0 | 84.69 Neigh | 0.028106 | 0.028106 | 0.028106 | 0.0 | 3.44 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 2.97 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.13 Other | | 0.07161 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367906 -388.85623 -388.85623 -171.99428 -155.26565 -63.876163 -296.84103 -388.85623 0 1368000 -388.85757 -388.85757 4.6811804 6.8313184 8.2880078 -1.0757849 -388.85757 0 1368100 -388.85758 -388.85758 -0.25156485 1.5253966 -0.79570128 -1.4843899 -388.85758 0 1368200 -388.85758 -388.85758 0.009026224 0.0036174545 0.01356341 0.0098978072 -388.85758 0 1368300 -388.85758 -388.85758 0.29010802 0.26092969 0.29104989 0.31834448 -388.85758 0 1368400 -388.85758 -388.85758 0.00017643967 0.00074438174 0.00034899125 -0.00056405399 -388.85758 0 1368499 -388.85758 -388.85758 0.00021894448 0.00018570365 0.00028857866 0.00018255112 -388.85758 0 Loop time of 0.370236 on 1 procs for 593 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 = -388.856230721 -388.85758155 -388.85758155 Force two-norm initial, final = 0.419657 4.67367e-07 Force max component initial, final = 0.353609 3.43631e-07 Final line search alpha, max atom move = 1 3.43631e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30412 | 0.30412 | 0.30412 | 0.0 | 82.14 Neigh | 0.021097 | 0.021097 | 0.021097 | 0.0 | 5.70 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.20 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.12 Other | | 0.03262 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1368499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368499 -388.90252 -388.90252 -142.50184 -46.865216 -68.569657 -312.07064 -388.90252 0 1368500 -388.90256 -388.90256 68.550713 124.67347 113.76469 -32.786017 -388.90256 0 1368600 -388.90408 -388.90408 -18.562279 -23.581965 -15.28797 -16.816903 -388.90408 0 1368700 -388.90408 -388.90408 -2.4574796 -2.1502848 -3.2547671 -1.9673869 -388.90408 0 1368800 -388.90408 -388.90408 0.089665366 0.046892594 0.089190241 0.13291326 -388.90408 0 1368900 -388.90408 -388.90408 0.0017760981 -0.004235443 -0.00040419138 0.0099679285 -388.90408 0 1368993 -388.90408 -388.90408 1.0461614e-07 7.2172928e-06 -2.8682571e-05 2.1779127e-05 -388.90408 0 Loop time of 0.30136 on 1 procs for 494 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 = -388.902515648 -388.90408132 -388.90408132 Force two-norm initial, final = 0.403472 4.62245e-08 Force max component initial, final = 0.371642 3.4148e-08 Final line search alpha, max atom move = 1 3.4148e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24809 | 0.24809 | 0.24809 | 0.0 | 82.33 Neigh | 0.016887 | 0.016887 | 0.016887 | 0.0 | 5.60 Comm | 0.0094352 | 0.0094352 | 0.0094352 | 0.0 | 3.13 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.13 Other | | 0.02648 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1368993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368993 -388.95722 -388.95722 -176.51868 -69.091349 -89.76732 -370.69738 -388.95722 0 1369000 -388.95884 -388.95884 -23.035301 -16.438967 -17.646114 -35.020821 -388.95884 0 1369100 -388.95951 -388.95951 -14.461243 -17.234133 -14.76437 -11.385226 -388.95951 0 1369200 -388.95952 -388.95952 -0.020289176 0.19700326 -0.091892684 -0.16597811 -388.95952 0 1369300 -388.95952 -388.95952 -0.066758972 -0.024676946 -0.046402775 -0.12919719 -388.95952 0 1369400 -388.95952 -388.95952 -0.0082577853 0.026337301 -0.02574551 -0.025365147 -388.95952 0 1369446 -388.95952 -388.95952 -0.0008901381 0.0032094233 0.0058336855 -0.011713523 -388.95952 0 Loop time of 0.289216 on 1 procs for 453 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 = -388.957216439 -388.959519305 -388.959519305 Force two-norm initial, final = 0.48543 1.70731e-05 Force max component initial, final = 0.441354 1.39465e-05 Final line search alpha, max atom move = 1 1.39465e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2302 | 0.2302 | 0.2302 | 0.0 | 79.59 Neigh | 0.02453 | 0.02453 | 0.02453 | 0.0 | 8.48 Comm | 0.0094159 | 0.0094159 | 0.0094159 | 0.0 | 3.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.13 Other | | 0.02463 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1369446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369446 -389.02341 -389.02341 -295.14955 -262.31372 -142.71421 -480.42072 -389.02341 0 1369500 -389.02707 -389.02707 31.482954 -28.173887 78.664032 43.958716 -389.02707 0 1369600 -389.0272 -389.0272 1.196798 1.228169 6.8054305 -4.4432054 -389.0272 0 1369700 -389.02721 -389.02721 0.064635712 -0.44914456 -0.015845567 0.65889727 -389.02721 0 1369800 -389.02721 -389.02721 -0.31803425 0.28850378 -0.12955385 -1.1130527 -389.02721 0 1369900 -389.02721 -389.02721 -0.011962702 -0.097297235 0.014094856 0.047314272 -389.02721 0 1370000 -389.02721 -389.02721 -0.053009775 -0.064422614 -0.020766107 -0.073840603 -389.02721 0 1370100 -389.02721 -389.02721 -0.019613242 -0.01421304 -0.020063054 -0.024563633 -389.02721 0 1370101 -389.02721 -389.02721 0.0055551213 0.012801365 0.0035332107 0.00033078785 -389.02721 0 Loop time of 0.420711 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023405943 -389.027206328 -389.027206328 Force two-norm initial, final = 0.701628 2.48763e-05 Force max component initial, final = 0.571818 1.52328e-05 Final line search alpha, max atom move = 1 1.52328e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33437 | 0.33437 | 0.33437 | 0.0 | 79.48 Neigh | 0.036058 | 0.036058 | 0.036058 | 0.0 | 8.57 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 3.26 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.03595 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370101 -389.10121 -389.10121 -264.52033 -182.02104 -126.32632 -485.21364 -389.10121 0 1370200 -389.1057 -389.1057 -0.93527856 -4.2319668 -3.326018 4.7521491 -389.1057 0 1370300 -389.10574 -389.10574 0.26945616 0.59486043 -0.13712065 0.3506287 -389.10574 0 1370400 -389.10575 -389.10575 0.2039832 -0.24687072 0.25886727 0.59995305 -389.10575 0 1370500 -389.10575 -389.10575 -0.14069624 0.04043196 -0.28901607 -0.1735046 -389.10575 0 1370600 -389.10575 -389.10575 0.0073689717 -0.013892948 0.012199838 0.023800025 -389.10575 0 1370628 -389.10575 -389.10575 -0.00059772079 -0.0027566018 -0.0067893528 0.0077527921 -389.10575 0 Loop time of 0.346926 on 1 procs for 527 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 = -389.101207762 -389.105745948 -389.105745948 Force two-norm initial, final = 0.668327 1.83895e-05 Force max component initial, final = 0.577265 9.22369e-06 Final line search alpha, max atom move = 1 9.22369e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27047 | 0.27047 | 0.27047 | 0.0 | 77.96 Neigh | 0.034914 | 0.034914 | 0.034914 | 0.0 | 10.06 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 3.34 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.12 Other | | 0.02946 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370628 -389.1879 -389.1879 -321.88879 -139.80329 -95.820302 -730.04278 -389.1879 0 1370700 -389.19423 -389.19423 -7.5211947 -58.680053 -6.0079957 42.124464 -389.19423 0 1370800 -389.19439 -389.19439 -0.075852882 -0.084501769 -0.041994131 -0.10106275 -389.19439 0 1370900 -389.19439 -389.19439 -1.8036834 -0.73838237 -2.4064651 -2.2662026 -389.19439 0 1371000 -389.19439 -389.19439 0.0060839267 0.010196641 0.011559294 -0.0035041556 -389.19439 0 1371100 -389.19439 -389.19439 3.9439474e-05 0.00033388685 -0.00010788602 -0.00010768241 -389.19439 0 1371200 -389.19439 -389.19439 8.750433e-07 3.4699443e-06 5.0998516e-06 -5.9446661e-06 -389.19439 0 1371300 -389.19439 -389.19439 3.0984523e-08 1.9502327e-09 2.4957238e-07 -1.5856904e-07 -389.19439 0 1371400 -389.19439 -389.19439 -2.9802344e-08 -2.7124835e-08 -6.2832771e-08 5.5057343e-10 -389.19439 0 1371500 -389.19439 -389.19439 2.1693586e-09 -7.8089178e-10 1.5148348e-08 -7.8593802e-09 -389.19439 0 1371553 -389.19439 -389.19439 -3.0179919e-09 -1.3018443e-08 5.2484886e-09 -1.2840213e-09 -389.19439 0 Loop time of 0.568361 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187897103 -389.19438684 -389.19438684 Force two-norm initial, final = 0.920919 1.77882e-11 Force max component initial, final = 0.868108 1.5471e-11 Final line search alpha, max atom move = 1 1.5471e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 82.93 Neigh | 0.027487 | 0.027487 | 0.027487 | 0.0 | 4.84 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.14 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.12 Other | | 0.05084 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371553 -389.27904 -389.27904 -258.65262 -74.352958 -70.440617 -631.16429 -389.27904 0 1371600 -389.284 -389.284 -22.952998 -38.8174 -19.552768 -10.488826 -389.284 0 1371700 -389.28418 -389.28418 -2.3063886 -1.6744922 0.023709907 -5.2683833 -389.28418 0 1371800 -389.28418 -389.28418 -0.67753066 -0.87344191 -1.332063 0.17291292 -389.28418 0 1371900 -389.28418 -389.28418 -0.88480372 -1.4925275 -0.63406344 -0.52782027 -389.28418 0 1372000 -389.28418 -389.28418 0.0020515848 -0.014174038 -0.0026363702 0.022965162 -389.28418 0 1372100 -389.28418 -389.28418 0.0053709616 0.010076552 0.02915985 -0.023123517 -389.28418 0 1372200 -389.28418 -389.28418 0.013615212 0.017695499 0.015171678 0.0079784591 -389.28418 0 1372300 -389.28418 -389.28418 -0.00011419941 -0.00011140294 -0.00011068846 -0.00012050682 -389.28418 0 1372400 -389.28418 -389.28418 -8.5947519e-07 -8.646789e-07 -1.0083279e-06 -7.0541873e-07 -389.28418 0 1372500 -389.28418 -389.28418 -1.4686074e-09 -3.673543e-09 4.2052504e-09 -4.9375298e-09 -389.28418 0 1372558 -389.28418 -389.28418 -2.7402876e-09 -1.2681221e-09 -3.9724574e-09 -2.9802834e-09 -389.28418 0 Loop time of 0.61839 on 1 procs for 1005 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279036007 -389.28417937 -389.28417937 Force two-norm initial, final = 0.793125 6.2919e-12 Force max component initial, final = 0.750117 4.71888e-12 Final line search alpha, max atom move = 1 4.71888e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51805 | 0.51805 | 0.51805 | 0.0 | 83.77 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 4.08 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 3.09 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.13 Other | | 0.055 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1372558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372558 -389.36033 -389.36033 -193.36188 -56.29983 -41.666662 -482.11916 -389.36033 0 1372600 -389.36378 -389.36378 9.377938 6.1356245 12.75254 9.2456499 -389.36378 0 1372700 -389.36388 -389.36388 0.024950862 0.62605192 -0.30576863 -0.2454307 -389.36388 0 1372800 -389.36388 -389.36388 -1.1994971 -1.1308821 -1.4138136 -1.0537955 -389.36388 0 1372900 -389.36388 -389.36388 0.00076818568 0.020874013 0.0020642758 -0.020633732 -389.36388 0 1373000 -389.36388 -389.36388 0.004398475 0.0072943351 0.0040902384 0.0018108515 -389.36388 0 1373100 -389.36388 -389.36388 0.0087137881 0.0065607912 0.010290274 0.0092902989 -389.36388 0 1373200 -389.36388 -389.36388 0.00039936193 0.0010208971 -0.0013394122 0.0015166009 -389.36388 0 1373300 -389.36388 -389.36388 -4.9215124e-07 1.6952478e-05 -1.6659683e-05 -1.7692488e-06 -389.36388 0 1373363 -389.36388 -389.36388 -5.5097682e-07 1.1175333e-07 -2.2879921e-06 5.2330829e-07 -389.36388 0 Loop time of 0.493045 on 1 procs for 805 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 = -389.360330296 -389.363880051 -389.363880051 Force two-norm initial, final = 0.612778 3.84002e-09 Force max component initial, final = 0.572754 2.71724e-09 Final line search alpha, max atom move = 1 2.71724e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41712 | 0.41712 | 0.41712 | 0.0 | 84.60 Neigh | 0.016212 | 0.016212 | 0.016212 | 0.0 | 3.29 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 3.03 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.04403 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1373363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373363 -389.42177 -389.42177 -120.13277 -51.920276 -6.5890981 -301.88892 -389.42177 0 1373400 -389.42364 -389.42364 -2.6045228 29.933163 -55.236235 17.489504 -389.42364 0 1373500 -389.42373 -389.42373 -0.13634862 0.11242697 -0.40132874 -0.1201441 -389.42373 0 1373600 -389.42373 -389.42373 1.260699 0.33580405 0.94089534 2.5053977 -389.42373 0 1373700 -389.42373 -389.42373 0.13982694 0.15501986 0.15904052 0.10542044 -389.42373 0 1373800 -389.42373 -389.42373 0.12833088 0.11836364 0.12979861 0.13683041 -389.42373 0 1373811 -389.42373 -389.42373 -0.0022244337 -0.0045708492 0.0021996006 -0.0043020525 -389.42373 0 Loop time of 0.284435 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 = -389.421774538 -389.42372984 -389.42372984 Force two-norm initial, final = 0.396018 1.70562e-05 Force max component initial, final = 0.358541 5.42725e-06 Final line search alpha, max atom move = 1 5.42725e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23146 | 0.23146 | 0.23146 | 0.0 | 81.38 Neigh | 0.01917 | 0.01917 | 0.01917 | 0.0 | 6.74 Comm | 0.0089457 | 0.0089457 | 0.0089457 | 0.0 | 3.15 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.12 Other | | 0.02444 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 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 : 1373811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373811 -389.45524 -389.45524 -60.574939 -41.667091 -45.672489 -94.385237 -389.45524 0 1373900 -389.45581 -389.45581 -0.75601218 -1.1347263 -0.59560559 -0.53770466 -389.45581 0 1374000 -389.45581 -389.45581 0.21256613 0.098408511 0.36866216 0.17062771 -389.45581 0 1374100 -389.45581 -389.45581 0.18040865 0.45110536 -0.13383576 0.22395634 -389.45581 0 1374200 -389.45581 -389.45581 -0.0032208782 -0.063361966 0.015859494 0.037839838 -389.45581 0 1374294 -389.45581 -389.45581 0.00030191441 0.0022234914 -0.0028121868 0.0014944386 -389.45581 0 Loop time of 0.292657 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455235881 -389.455812531 -389.455812531 Force two-norm initial, final = 0.161875 4.62587e-06 Force max component initial, final = 0.112078 3.33911e-06 Final line search alpha, max atom move = 1 3.33911e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24483 | 0.24483 | 0.24483 | 0.0 | 83.66 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 4.33 Comm | 0.0089471 | 0.0089471 | 0.0089471 | 0.0 | 3.06 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.12 Other | | 0.02579 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1374294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374294 -389.45504 -389.45504 -20.089302 27.035762 -14.624514 -72.679155 -389.45504 0 1374300 -389.45509 -389.45509 10.017478 22.497132 19.219008 -11.663707 -389.45509 0 1374400 -389.4551 -389.4551 0.05461244 0.054307441 0.073772225 0.035757656 -389.4551 0 1374500 -389.4551 -389.4551 0.027114068 -0.0053730682 -0.016428657 0.10314393 -389.4551 0 1374600 -389.4551 -389.4551 0.00032500829 -0.0012934917 0.0016315874 0.0006369292 -389.4551 0 1374700 -389.4551 -389.4551 -0.0021610287 -0.0021928827 -0.002271893 -0.0020183102 -389.4551 0 1374706 -389.4551 -389.4551 1.499751e-05 -0.00011110667 0.00012095047 3.514873e-05 -389.4551 0 Loop time of 0.242361 on 1 procs for 412 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.4550358 -389.455101673 -389.455101673 Force two-norm initial, final = 0.0981538 8.1886e-07 Force max component initial, final = 0.0862948 1.47115e-07 Final line search alpha, max atom move = 0.5 7.35575e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20829 | 0.20829 | 0.20829 | 0.0 | 85.94 Neigh | 0.0046971 | 0.0046971 | 0.0046971 | 0.0 | 1.94 Comm | 0.007174 | 0.007174 | 0.007174 | 0.0 | 2.96 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.12 Other | | 0.02183 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1374706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374706 -389.41887 -389.41887 115.7326 133.7946 39.994099 173.40909 -389.41887 0 1374800 -389.42012 -389.42012 -0.38036551 -1.5086825 0.99702545 -0.62943951 -389.42012 0 1374900 -389.42012 -389.42012 -0.017663173 -0.043240433 0.016023352 -0.025772438 -389.42012 0 1375000 -389.42012 -389.42012 -0.0009806957 0.0027719469 0.001125399 -0.006839433 -389.42012 0 1375100 -389.42012 -389.42012 -0.00045721426 -0.00043376476 -0.00062893416 -0.00030894384 -389.42012 0 1375200 -389.42012 -389.42012 -2.6041604e-07 -3.1011906e-07 -1.3078642e-07 -3.4034265e-07 -389.42012 0 1375300 -389.42012 -389.42012 -1.9020965e-09 -4.8690787e-09 7.2361494e-09 -8.0733601e-09 -389.42012 0 1375302 -389.42012 -389.42012 -1.8735482e-09 -1.7421618e-09 4.8620198e-09 -8.7405027e-09 -389.42012 0 Loop time of 0.358911 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 = -389.418865025 -389.420119828 -389.420119828 Force two-norm initial, final = 0.301612 1.29369e-11 Force max component initial, final = 0.205888 1.03781e-11 Final line search alpha, max atom move = 1 1.03781e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30621 | 0.30621 | 0.30621 | 0.0 | 85.32 Neigh | 0.0090375 | 0.0090375 | 0.0090375 | 0.0 | 2.52 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 3.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.13 Other | | 0.03236 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1375302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375302 -389.35343 -389.35343 151.35679 87.173808 -1.1496327 368.04618 -389.35343 0 1375400 -389.35613 -389.35613 -0.47132809 0.3775956 0.079198772 -1.8707786 -389.35613 0 1375500 -389.35614 -389.35614 -0.40470937 -0.061960108 -0.47293776 -0.67923025 -389.35614 0 1375600 -389.35614 -389.35614 -0.0028559848 -0.045884185 0.031556664 0.0057595662 -389.35614 0 1375640 -389.35614 -389.35614 -0.00020562501 0.0010762156 -0.00051285167 -0.001180239 -389.35614 0 Loop time of 0.227612 on 1 procs for 338 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353429273 -389.35614139 -389.35614139 Force two-norm initial, final = 0.494124 3.9734e-06 Force max component initial, final = 0.437041 1.40136e-06 Final line search alpha, max atom move = 1 1.40136e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17811 | 0.17811 | 0.17811 | 0.0 | 78.25 Neigh | 0.02206 | 0.02206 | 0.02206 | 0.0 | 9.69 Comm | 0.0076282 | 0.0076282 | 0.0076282 | 0.0 | 3.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.12 Other | | 0.01949 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1375640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375640 -389.26817 -389.26817 200.69441 48.945515 44.039762 509.09796 -389.26817 0 1375700 -389.27216 -389.27216 -30.5836 -36.289773 -85.837169 30.376142 -389.27216 0 1375800 -389.2722 -389.2722 -0.18299185 -0.18672438 -0.081563891 -0.28068727 -389.2722 0 1375900 -389.2722 -389.2722 -1.0770782 -1.6035098 -1.8015656 0.17384092 -389.2722 0 1376000 -389.2722 -389.2722 -0.12391762 0.25559118 -0.3199376 -0.30740643 -389.2722 0 1376100 -389.2722 -389.2722 -0.0093006525 0.035980433 -0.024553777 -0.039328614 -389.2722 0 1376200 -389.2722 -389.2722 -0.013296268 -0.024373846 -0.0042058881 -0.011309069 -389.2722 0 1376300 -389.2722 -389.2722 -0.027737851 -0.010368922 -0.033056262 -0.03978837 -389.2722 0 1376400 -389.2722 -389.2722 2.0104836e-05 0.0001561328 -0.00013985475 4.4036455e-05 -389.2722 0 1376493 -389.2722 -389.2722 2.8687628e-08 -3.4448052e-07 -3.2195428e-07 7.5249769e-07 -389.2722 0 Loop time of 0.521804 on 1 procs for 853 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 = -389.268169026 -389.272198905 -389.272198905 Force two-norm initial, final = 0.657199 6.07974e-09 Force max component initial, final = 0.604651 1.57776e-09 Final line search alpha, max atom move = 1 1.57776e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43839 | 0.43839 | 0.43839 | 0.0 | 84.01 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.77 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.09 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.04685 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376493 -389.17222 -389.17222 236.69853 36.888535 74.799752 598.4073 -389.17222 0 1376500 -389.17588 -389.17588 -56.157091 -75.086088 -63.765485 -29.619699 -389.17588 0 1376600 -389.17712 -389.17712 13.85672 -23.01508 33.029285 31.555955 -389.17712 0 1376700 -389.17715 -389.17715 0.20048695 1.5278385 0.51586915 -1.4422468 -389.17715 0 1376800 -389.17715 -389.17715 0.38873504 1.0951778 0.44826358 -0.37723626 -389.17715 0 1376900 -389.17716 -389.17716 1.4956855 1.2601753 1.2357308 1.9911504 -389.17716 0 1377000 -389.17716 -389.17716 -0.0027326315 -0.00045509851 -0.0051199861 -0.0026228098 -389.17716 0 1377100 -389.17716 -389.17716 -3.4090117e-05 0.00019057623 -0.00033823574 4.5389156e-05 -389.17716 0 1377200 -389.17716 -389.17716 -1.6378193e-08 8.6532227e-09 -4.9986272e-08 -7.8015302e-09 -389.17716 0 1377300 -389.17716 -389.17716 -1.2622515e-09 -4.1923019e-09 -2.8920585e-09 3.2976058e-09 -389.17716 0 1377330 -389.17716 -389.17716 5.0832853e-08 4.4481456e-08 4.5099899e-08 6.2917202e-08 -389.17716 0 Loop time of 0.538689 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172222885 -389.177155656 -389.177155656 Force two-norm initial, final = 0.765001 1.06468e-10 Force max component initial, final = 0.710909 7.47341e-11 Final line search alpha, max atom move = 1 7.47341e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43138 | 0.43138 | 0.43138 | 0.0 | 80.08 Neigh | 0.042376 | 0.042376 | 0.042376 | 0.0 | 7.87 Comm | 0.017446 | 0.017446 | 0.017446 | 0.0 | 3.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.11 Other | | 0.04676 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 135 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 : 1377330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377330 -389.07454 -389.07454 276.31699 77.793391 105.49862 645.65896 -389.07454 0 1377400 -389.07986 -389.07986 -0.66385177 4.800675 -3.3276034 -3.4646269 -389.07986 0 1377500 -389.07995 -389.07995 4.4038298 10.003527 0.062803372 3.1451587 -389.07995 0 1377600 -389.07995 -389.07995 -0.19680394 -0.095787523 0.024232047 -0.51885636 -389.07995 0 1377700 -389.07995 -389.07995 -0.10625065 -0.076023906 -0.1046779 -0.13805013 -389.07995 0 1377800 -389.07995 -389.07995 0.0029572476 0.00016100998 0.0091667935 -0.00045606057 -389.07995 0 1377813 -389.07995 -389.07995 -5.5952762e-05 -0.00014827836 -4.5914245e-05 2.6334315e-05 -389.07995 0 Loop time of 0.307372 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074535696 -389.079953849 -389.079953849 Force two-norm initial, final = 0.827018 4.44237e-07 Force max component initial, final = 0.767294 1.76301e-07 Final line search alpha, max atom move = 1 1.76301e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24546 | 0.24546 | 0.24546 | 0.0 | 79.86 Neigh | 0.025672 | 0.025672 | 0.025672 | 0.0 | 8.35 Comm | 0.0099206 | 0.0099206 | 0.0099206 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.12 Other | | 0.02588 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377813 -388.98437 -388.98437 345.73071 199.56145 148.23302 689.39765 -388.98437 0 1377900 -388.99043 -388.99043 0.61146344 13.756214 -12.447493 0.52566909 -388.99043 0 1378000 -388.99052 -388.99052 -0.44120428 -3.7080491 2.6026591 -0.21822285 -388.99052 0 1378100 -388.99052 -388.99052 0.0088314619 0.027643769 0.030503809 -0.031653192 -388.99052 0 1378200 -388.99052 -388.99052 -0.0050559452 -0.0086830452 0.0012453556 -0.0077301458 -388.99052 0 1378300 -388.99052 -388.99052 -1.246375e-05 -1.2251761e-05 -1.1950779e-05 -1.318871e-05 -388.99052 0 1378400 -388.99052 -388.99052 3.2804722e-09 -2.5170607e-08 1.9948937e-08 1.5063087e-08 -388.99052 0 1378500 -388.99052 -388.99052 -2.1735499e-10 -1.1140892e-09 8.0255764e-10 -3.4053344e-10 -388.99052 0 1378600 -388.99052 -388.99052 -2.237344e-10 -1.1939669e-10 -4.7807675e-10 -7.3729748e-11 -388.99052 0 1378669 -388.99052 -388.99052 1.8307124e-10 4.3583089e-10 -2.2160922e-10 3.3499204e-10 -388.99052 0 Loop time of 0.52754 on 1 procs for 856 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 = -388.984369767 -388.990518103 -388.990518103 Force two-norm initial, final = 0.910252 1.17547e-12 Force max component initial, final = 0.819615 5.1843e-13 Final line search alpha, max atom move = 1 5.1843e-13 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44345 | 0.44345 | 0.44345 | 0.0 | 84.06 Neigh | 0.020398 | 0.020398 | 0.020398 | 0.0 | 3.87 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 3.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.04688 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1378669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378669 -388.91194 -388.91194 366.56236 268.79788 160.18805 670.70115 -388.91194 0 1378700 -388.91722 -388.91722 -44.142829 -62.661597 1.0195987 -70.786489 -388.91722 0 1378800 -388.91795 -388.91795 9.5550426 -1.9004646 23.292938 7.2726545 -388.91795 0 1378900 -388.91797 -388.91797 -0.18344614 -0.6277866 0.32481192 -0.24736373 -388.91797 0 1379000 -388.91797 -388.91797 -0.38980934 -0.46812655 -0.37626392 -0.32503753 -388.91797 0 1379100 -388.91797 -388.91797 -0.006216153 -0.0064162079 -0.0099484804 -0.0022837706 -388.91797 0 1379200 -388.91797 -388.91797 0.0010930449 0.00096694397 0.0009448797 0.0013673109 -388.91797 0 1379300 -388.91797 -388.91797 -3.2248754e-06 9.2798865e-06 1.5341273e-05 -3.4295785e-05 -388.91797 0 1379400 -388.91797 -388.91797 1.8736519e-08 1.6104737e-08 1.7884371e-08 2.222045e-08 -388.91797 0 1379500 -388.91797 -388.91797 2.4142499e-08 2.9402205e-08 2.1674502e-08 2.1350789e-08 -388.91797 0 1379592 -388.91797 -388.91797 -1.2597042e-08 -1.0749424e-08 -1.6421126e-08 -1.0620577e-08 -388.91797 0 Loop time of 0.580036 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 = -388.911941342 -388.917974306 -388.917974306 Force two-norm initial, final = 0.912051 3.54455e-11 Force max component initial, final = 0.797854 1.95504e-11 Final line search alpha, max atom move = 1 1.95504e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47864 | 0.47864 | 0.47864 | 0.0 | 82.52 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 5.42 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 3.11 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.12 Other | | 0.05108 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379592 -388.85654 -388.85654 220.66101 59.739853 89.720832 512.52235 -388.85654 0 1379600 -388.8586 -388.8586 57.326413 55.800353 57.593017 58.585869 -388.8586 0 1379700 -388.86043 -388.86043 5.5660097 3.5926085 6.0095114 7.0959092 -388.86043 0 1379800 -388.86049 -388.86049 -0.031340575 -0.0362387 0.016520641 -0.074303666 -388.86049 0 1379900 -388.86049 -388.86049 -0.41265248 -0.61439115 0.22612417 -0.84969046 -388.86049 0 1380000 -388.86049 -388.86049 -0.030086169 0.0014867197 0.058313941 -0.15005917 -388.86049 0 1380100 -388.86049 -388.86049 -0.00025106513 -0.00010052074 0.00027541682 -0.00092809147 -388.86049 0 1380200 -388.86049 -388.86049 -5.0698845e-05 4.1952885e-05 -0.00020143693 7.3875135e-06 -388.86049 0 1380250 -388.86049 -388.86049 -7.0011859e-05 7.4795322e-05 9.9521057e-06 -0.00029478301 -388.86049 0 Loop time of 0.414267 on 1 procs for 658 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 = -388.856538759 -388.860487982 -388.860487982 Force two-norm initial, final = 0.646684 3.72573e-07 Force max component initial, final = 0.6101 3.50823e-07 Final line search alpha, max atom move = 1 3.50823e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33794 | 0.33794 | 0.33794 | 0.0 | 81.57 Neigh | 0.026703 | 0.026703 | 0.026703 | 0.0 | 6.45 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 3.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.13 Other | | 0.03588 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380250 -388.81432 -388.81432 194.9834 103.86058 69.452124 411.63749 -388.81432 0 1380300 -388.81649 -388.81649 -4.3798297 -1.139061 -7.7491514 -4.2512769 -388.81649 0 1380400 -388.81664 -388.81664 1.1585635 1.3309976 1.8206022 0.32409069 -388.81664 0 1380500 -388.81665 -388.81665 0.75125119 0.80304419 0.91920431 0.53150507 -388.81665 0 1380600 -388.81665 -388.81665 0.15190634 0.036630616 0.1964699 0.22261851 -388.81665 0 1380700 -388.81665 -388.81665 -0.11278213 -0.14547751 -0.037645393 -0.1552235 -388.81665 0 1380800 -388.81665 -388.81665 -0.032771698 0.027565572 -0.085685963 -0.040194704 -388.81665 0 1380900 -388.81665 -388.81665 -0.10001308 -0.15979632 -0.082847976 -0.05739493 -388.81665 0 1381000 -388.81665 -388.81665 0.0030004444 0.0034470138 0.0032069231 0.0023473964 -388.81665 0 1381047 -388.81665 -388.81665 -1.1232462e-05 0.0041840238 0.0011091585 -0.0053268797 -388.81665 0 Loop time of 0.475601 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 = -388.81432036 -388.816647196 -388.816647196 Force two-norm initial, final = 0.529803 8.84436e-06 Force max component initial, final = 0.490278 6.34406e-06 Final line search alpha, max atom move = 1 6.34406e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40291 | 0.40291 | 0.40291 | 0.0 | 84.72 Neigh | 0.015023 | 0.015023 | 0.015023 | 0.0 | 3.16 Comm | 0.014484 | 0.014484 | 0.014484 | 0.0 | 3.05 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.04242 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381047 -388.78587 -388.78587 160.03534 221.84116 38.070621 220.19425 -388.78587 0 1381100 -388.78703 -388.78703 15.637366 23.10064 7.6663616 16.145096 -388.78703 0 1381200 -388.7871 -388.7871 -0.43255357 -0.20833251 -0.57409342 -0.51523479 -388.7871 0 1381300 -388.7871 -388.7871 0.07120118 0.18689792 0.022606085 0.0040995335 -388.7871 0 1381400 -388.7871 -388.7871 -0.0028955212 -0.040913789 0.072396894 -0.040169669 -388.7871 0 1381401 -388.7871 -388.7871 0.0059809881 0.016235439 -0.013895116 0.015602642 -388.7871 0 Loop time of 0.230695 on 1 procs for 354 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 = -388.785865808 -388.787096816 -388.787096816 Force two-norm initial, final = 0.388523 6.52003e-05 Force max component initial, final = 0.264325 1.93463e-05 Final line search alpha, max atom move = 1 1.93463e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18939 | 0.18939 | 0.18939 | 0.0 | 82.10 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 5.53 Comm | 0.007273 | 0.007273 | 0.007273 | 0.0 | 3.15 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.11 Other | | 0.02094 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1381401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381401 -388.7739 -388.7739 117.76885 221.2101 23.781787 108.31467 -388.7739 0 1381500 -388.77431 -388.77431 -0.82509085 -2.5924915 0.61669177 -0.49947284 -388.77431 0 1381600 -388.77432 -388.77432 0.063064287 0.045276564 0.035060538 0.10885576 -388.77432 0 1381700 -388.77432 -388.77432 0.020702799 -0.013313504 -0.0045429311 0.079964832 -388.77432 0 1381800 -388.77432 -388.77432 0.003941536 -0.0078684782 0.010386275 0.009306811 -388.77432 0 1381801 -388.77432 -388.77432 -0.0015953969 -0.0027261793 0.0051790162 -0.0072390276 -388.77432 0 Loop time of 0.245724 on 1 procs for 400 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77389862 -388.7743171 -388.7743171 Force two-norm initial, final = 0.300546 1.41244e-05 Force max component initial, final = 0.263661 8.62933e-06 Final line search alpha, max atom move = 1 8.62933e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20767 | 0.20767 | 0.20767 | 0.0 | 84.51 Neigh | 0.0079002 | 0.0079002 | 0.0079002 | 0.0 | 3.22 Comm | 0.0075011 | 0.0075011 | 0.0075011 | 0.0 | 3.05 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.12 Other | | 0.02229 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14309 ave 14309 max 14309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14309 Ave neighs/atom = 123.353 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 : 1381801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381801 -388.77261 -388.77261 -26.387215 1.818654 -16.56644 -64.413859 -388.77261 0 1381900 -388.77263 -388.77263 2.5222923 2.8772788 1.7871508 2.9024473 -388.77263 0 1382000 -388.77263 -388.77263 1.1893638 1.6994636 0.070401343 1.7982265 -388.77263 0 1382100 -388.77263 -388.77263 1.3978835 0.43260653 1.5121787 2.2488652 -388.77263 0 1382200 -388.77263 -388.77263 0.054128686 -0.010905505 0.16921869 0.0040728701 -388.77263 0 1382300 -388.77263 -388.77263 0.00038013 -0.00014819694 0.0020798597 -0.00079127274 -388.77263 0 1382342 -388.77263 -388.77263 0.0023920066 0.0030060445 0.0013179358 0.0028520397 -388.77263 0 Loop time of 0.316122 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772608077 -388.77263454 -388.77263454 Force two-norm initial, final = 0.0796066 5.22228e-06 Force max component initial, final = 0.0767921 3.58342e-06 Final line search alpha, max atom move = 1 3.58342e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27234 | 0.27234 | 0.27234 | 0.0 | 86.15 Neigh | 0.0043406 | 0.0043406 | 0.0043406 | 0.0 | 1.37 Comm | 0.0095253 | 0.0095253 | 0.0095253 | 0.0 | 3.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.14 Other | | 0.0294 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382342 -388.78112 -388.78112 -137.54565 -156.62269 -59.590969 -196.4233 -388.78112 0 1382400 -388.78167 -388.78167 18.348498 10.46811 13.527436 31.049947 -388.78167 0 1382500 -388.78171 -388.78171 -0.22996885 -2.4039301 -1.2343207 2.9483443 -388.78171 0 1382600 -388.78171 -388.78171 0.23304517 0.17544808 -0.061086202 0.58477363 -388.78171 0 1382700 -388.78171 -388.78171 -0.024241028 -0.037679413 -0.022968247 -0.012075424 -388.78171 0 1382800 -388.78171 -388.78171 -0.024681308 -0.010980596 -0.048688423 -0.014374905 -388.78171 0 1382900 -388.78171 -388.78171 -0.00012885991 0.00047928782 0.00036171786 -0.0012275854 -388.78171 0 1383000 -388.78171 -388.78171 -4.1476573e-05 -4.6108524e-05 -4.6749137e-05 -3.1572058e-05 -388.78171 0 1383100 -388.78171 -388.78171 -8.4063614e-07 2.1915609e-06 -5.7764067e-06 1.0629373e-06 -388.78171 0 1383200 -388.78171 -388.78171 1.3822846e-09 6.4167259e-09 -1.1358414e-09 -1.1340306e-09 -388.78171 0 1383215 -388.78171 -388.78171 -1.7605446e-08 -1.2420917e-08 -2.360168e-08 -1.6793741e-08 -388.78171 0 Loop time of 0.525397 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781124497 -388.781706516 -388.781706516 Force two-norm initial, final = 0.312416 4.06578e-11 Force max component initial, final = 0.234157 2.81254e-11 Final line search alpha, max atom move = 1 2.81254e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44423 | 0.44423 | 0.44423 | 0.0 | 84.55 Neigh | 0.015342 | 0.015342 | 0.015342 | 0.0 | 2.92 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.13 Other | | 0.04884 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 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 : 1383215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383215 -388.80659 -388.80659 -213.05115 -252.92895 -76.832972 -309.39153 -388.80659 0 1383300 -388.80812 -388.80812 -1.2265645 -18.943299 7.1006051 8.1630005 -388.80812 0 1383400 -388.80817 -388.80817 -0.4230916 -0.4152953 -2.3792943 1.5253148 -388.80817 0 1383500 -388.80817 -388.80817 -0.7309747 -0.89865916 -0.25385756 -1.0404074 -388.80817 0 1383600 -388.80817 -388.80817 0.23720699 0.33364201 0.2623124 0.11566655 -388.80817 0 1383700 -388.80817 -388.80817 0.017297037 0.018780492 0.017100625 0.016009995 -388.80817 0 1383800 -388.80817 -388.80817 0.00034724789 0.00037564097 0.00029524263 0.00037086005 -388.80817 0 1383900 -388.80817 -388.80817 3.6027539e-07 -5.4730506e-06 4.5148173e-06 2.0390594e-06 -388.80817 0 1384000 -388.80817 -388.80817 4.2931987e-07 2.0812718e-07 7.7954538e-07 3.0028706e-07 -388.80817 0 1384100 -388.80817 -388.80817 -5.20218e-09 -1.0819393e-09 1.0220136e-08 -2.4744737e-08 -388.80817 0 1384117 -388.80817 -388.80817 8.5328086e-09 1.4987908e-08 8.8907572e-09 1.71976e-09 -388.80817 0 Loop time of 0.555698 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 = -388.806588436 -388.808173357 -388.808173357 Force two-norm initial, final = 0.49565 2.14098e-11 Force max component initial, final = 0.368725 1.78592e-11 Final line search alpha, max atom move = 1 1.78592e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45578 | 0.45578 | 0.45578 | 0.0 | 82.02 Neigh | 0.032559 | 0.032559 | 0.032559 | 0.0 | 5.86 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 3.16 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.13 Other | | 0.04893 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384117 -388.84819 -388.84819 -174.81193 -124.1978 -74.468028 -325.76998 -388.84819 0 1384200 -388.8499 -388.8499 1.7412226 0.7667147 3.8871728 0.56978021 -388.8499 0 1384300 -388.84993 -388.84993 -0.48523272 0.28404759 -0.94190633 -0.79783943 -388.84993 0 1384400 -388.84993 -388.84993 -0.30547005 0.41299036 -0.92580537 -0.40359513 -388.84993 0 1384500 -388.84993 -388.84993 0.97216684 1.3727786 0.59789333 0.94582859 -388.84993 0 1384600 -388.84993 -388.84993 -0.0069520509 -0.004905897 -0.0079901702 -0.0079600856 -388.84993 0 1384700 -388.84993 -388.84993 -0.00027929277 -0.00038741696 -0.00023156997 -0.00021889139 -388.84993 0 1384800 -388.84993 -388.84993 -2.7590855e-05 -2.595018e-05 -3.0994037e-05 -2.5828349e-05 -388.84993 0 1384900 -388.84993 -388.84993 -6.0570717e-08 -5.9289584e-08 -7.569059e-08 -4.6731977e-08 -388.84993 0 1384937 -388.84993 -388.84993 -7.6365119e-08 1.5102153e-09 -1.5525613e-08 -2.1507996e-07 -388.84993 0 Loop time of 0.487282 on 1 procs for 820 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 = -388.848190174 -388.849930161 -388.849930161 Force two-norm initial, final = 0.441602 2.57577e-10 Force max component initial, final = 0.388094 2.56232e-10 Final line search alpha, max atom move = 1 2.56232e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41222 | 0.41222 | 0.41222 | 0.0 | 84.60 Neigh | 0.015165 | 0.015165 | 0.015165 | 0.0 | 3.11 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 3.05 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.13 Other | | 0.04428 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 1384937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384937 -388.90035 -388.90035 -165.79421 -58.544668 -83.390803 -355.44716 -388.90035 0 1385000 -388.90241 -388.90241 -36.775841 -36.124746 -32.349306 -41.853471 -388.90241 0 1385100 -388.90246 -388.90246 0.43157387 -0.28058273 1.537612 0.037692277 -388.90246 0 1385200 -388.90246 -388.90246 -0.078027491 -0.073029584 0.011827652 -0.17288054 -388.90246 0 1385300 -388.90246 -388.90246 0.0015172283 0.040723643 -0.0022847803 -0.033887178 -388.90246 0 1385400 -388.90246 -388.90246 0.00013514662 0.00033428592 -0.0042686059 0.0043397599 -388.90246 0 1385500 -388.90246 -388.90246 -2.6342221e-05 -3.1573924e-06 -8.4174225e-05 8.3049543e-06 -388.90246 0 1385590 -388.90246 -388.90246 1.6524412e-05 1.9099166e-05 1.5686293e-05 1.4787776e-05 -388.90246 0 Loop time of 0.395315 on 1 procs for 653 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 = -388.900345433 -388.902460952 -388.902460952 Force two-norm initial, final = 0.462513 3.46973e-08 Force max component initial, final = 0.423319 2.27393e-08 Final line search alpha, max atom move = 1 2.27393e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32733 | 0.32733 | 0.32733 | 0.0 | 82.80 Neigh | 0.020087 | 0.020087 | 0.020087 | 0.0 | 5.08 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 3.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.13 Other | | 0.03497 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1385590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385590 -388.9613 -388.9613 -250.91313 -184.30986 -120.9872 -447.44232 -388.9613 0 1385600 -388.96375 -388.96375 135.79448 80.412235 34.06948 292.90173 -388.96375 0 1385700 -388.96466 -388.96466 -1.7267718 -2.113079 -2.6966449 -0.3705914 -388.96466 0 1385800 -388.96467 -388.96467 -0.52206869 -0.11900946 -0.61240003 -0.83479658 -388.96467 0 1385900 -388.96467 -388.96467 -1.0579289 -0.59238136 -0.75073631 -1.8306689 -388.96467 0 1386000 -388.96467 -388.96467 -0.62122945 -0.073282195 -1.2937796 -0.49662656 -388.96467 0 1386100 -388.96467 -388.96467 -0.24115308 0.010537615 -0.47970093 -0.25429593 -388.96467 0 1386200 -388.96467 -388.96467 -0.15770494 0.051639379 -0.30881964 -0.21593455 -388.96467 0 1386300 -388.96467 -388.96467 0.0017160616 -0.059579075 -0.096831473 0.16155873 -388.96467 0 1386400 -388.96467 -388.96467 -5.7189846e-05 0.00055966029 0.0012597065 -0.0019909363 -388.96467 0 1386462 -388.96467 -388.96467 0.00015056559 0.00015347573 0.00011958423 0.0001786368 -388.96467 0 Loop time of 0.546473 on 1 procs for 872 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 = -388.961295395 -388.96467456 -388.96467456 Force two-norm initial, final = 0.620896 4.32619e-07 Force max component initial, final = 0.53273 2.12675e-07 Final line search alpha, max atom move = 1 2.12675e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4485 | 0.4485 | 0.4485 | 0.0 | 82.07 Neigh | 0.032431 | 0.032431 | 0.032431 | 0.0 | 5.93 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 2.99 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.04837 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1386462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386462 -389.03586 -389.03586 -300.3248 -252.99184 -135.02564 -512.95692 -389.03586 0 1386500 -389.04003 -389.04003 -2.8575402 4.4487936 -5.952789 -7.0686251 -389.04003 0 1386600 -389.04026 -389.04026 0.76557608 1.517885 0.65794285 0.12090044 -389.04026 0 1386700 -389.04026 -389.04026 0.24872371 0.043655268 0.039730672 0.66278519 -389.04026 0 1386800 -389.04026 -389.04026 0.37318068 0.37458727 0.28839854 0.45655622 -389.04026 0 1386900 -389.04026 -389.04026 0.042287056 0.038971176 0.058722055 0.029167938 -389.04026 0 1387000 -389.04026 -389.04026 0.023312244 0.010412638 0.030080507 0.029443586 -389.04026 0 1387100 -389.04026 -389.04026 -0.0014336894 -0.016338475 0.0064831558 0.0055542513 -389.04026 0 1387165 -389.04026 -389.04026 -0.00088194678 -0.001218018 -0.0018413438 0.00041352144 -389.04026 0 Loop time of 0.419686 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035856516 -389.040259748 -389.040259748 Force two-norm initial, final = 0.73142 3.82418e-06 Force max component initial, final = 0.610481 2.19028e-06 Final line search alpha, max atom move = 1 2.19028e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35206 | 0.35206 | 0.35206 | 0.0 | 83.89 Neigh | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.95 Comm | 0.012931 | 0.012931 | 0.012931 | 0.0 | 3.08 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03749 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 57 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 : 1387165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387165 -389.12064 -389.12064 -329.20294 -190.1685 -102.36133 -695.07899 -389.12064 0 1387200 -389.1268 -389.1268 -12.283107 17.240207 -14.826596 -39.262931 -389.1268 0 1387300 -389.12724 -389.12724 4.2207826 21.375684 -5.2602606 -3.4530755 -389.12724 0 1387400 -389.12729 -389.12729 -1.0871152 -0.91081737 -1.1833452 -1.167183 -389.12729 0 1387500 -389.12729 -389.12729 -0.20228206 -0.1896985 -0.56829988 0.15115222 -389.12729 0 1387600 -389.12729 -389.12729 0.059498513 0.10420279 -0.1300741 0.20436684 -389.12729 0 1387700 -389.12729 -389.12729 0.059560586 0.055837803 0.31578897 -0.19294502 -389.12729 0 1387800 -389.12729 -389.12729 0.12133419 0.12196578 0.1326354 0.10940139 -389.12729 0 1387900 -389.12729 -389.12729 0.0099485307 -0.027815221 0.033917239 0.023743574 -389.12729 0 1387909 -389.12729 -389.12729 0.0049823537 0.0030537765 -0.0039372849 0.01583057 -389.12729 0 Loop time of 0.478667 on 1 procs for 744 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 = -389.120640522 -389.127293911 -389.127293911 Force two-norm initial, final = 0.896376 3.3193e-05 Force max component initial, final = 0.826847 1.88345e-05 Final line search alpha, max atom move = 1 1.88345e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37968 | 0.37968 | 0.37968 | 0.0 | 79.32 Neigh | 0.040915 | 0.040915 | 0.040915 | 0.0 | 8.55 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.29 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.12 Other | | 0.04161 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387909 -389.21594 -389.21594 -290.64286 -96.637824 -69.327212 -705.96353 -389.21594 0 1388000 -389.22213 -389.22213 8.5009304 11.488277 6.370934 7.6435806 -389.22213 0 1388100 -389.2222 -389.2222 0.016887591 -0.36224583 0.34494588 0.067962719 -389.2222 0 1388200 -389.2222 -389.2222 -0.47507761 -0.39757935 -0.4330754 -0.59457806 -389.2222 0 1388300 -389.2222 -389.2222 -0.57898642 -0.91532212 -0.35185205 -0.46978508 -389.2222 0 1388400 -389.2222 -389.2222 -0.48738009 -0.22953088 -0.3830197 -0.84958969 -389.2222 0 1388500 -389.2222 -389.2222 -0.070328747 -0.075659587 -0.066080267 -0.069246386 -389.2222 0 1388600 -389.2222 -389.2222 -0.10624166 -0.10629397 -0.10402593 -0.10840507 -389.2222 0 1388700 -389.2222 -389.2222 0.0006473386 -6.5921011e-05 1.7062098e-05 0.0019908747 -389.2222 0 1388800 -389.2222 -389.2222 -2.4763742e-06 -1.8810388e-05 -1.6347393e-05 2.7728658e-05 -389.2222 0 1388819 -389.2222 -389.2222 4.0575292e-06 1.5062515e-05 -5.8795903e-05 5.5905975e-05 -389.2222 0 Loop time of 0.570468 on 1 procs for 910 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 = -389.215942849 -389.222196739 -389.222196739 Force two-norm initial, final = 0.884043 1.23705e-07 Force max component initial, final = 0.839284 6.98572e-08 Final line search alpha, max atom move = 1 6.98572e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46628 | 0.46628 | 0.46628 | 0.0 | 81.74 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 5.88 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.21 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05144 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388819 -389.30886 -389.30886 -228.66612 -55.830577 -42.481831 -587.68597 -389.30886 0 1388900 -389.31352 -389.31352 -2.5385311 -2.8941889 -7.5493683 2.8279639 -389.31352 0 1389000 -389.31362 -389.31362 -0.25669623 0.19533268 0.92865892 -1.8940803 -389.31362 0 1389100 -389.31362 -389.31362 0.12823417 0.050020837 0.2006612 0.13402047 -389.31362 0 1389200 -389.31362 -389.31362 0.14513928 -0.050847198 0.19465645 0.29160858 -389.31362 0 1389300 -389.31362 -389.31362 0.00053474361 0.00057865702 0.00046526267 0.00056031114 -389.31362 0 1389400 -389.31362 -389.31362 7.8130728e-06 2.9628028e-05 4.1412418e-06 -1.0330051e-05 -389.31362 0 1389500 -389.31362 -389.31362 -2.3537561e-08 -1.2792334e-06 4.465021e-06 -3.2564002e-06 -389.31362 0 1389516 -389.31362 -389.31362 2.022678e-06 2.3445153e-06 1.9240992e-06 1.7994194e-06 -389.31362 0 Loop time of 0.432357 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308861728 -389.313624124 -389.313624124 Force two-norm initial, final = 0.738887 4.19763e-09 Force max component initial, final = 0.698334 2.78457e-09 Final line search alpha, max atom move = 1 2.78457e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35067 | 0.35067 | 0.35067 | 0.0 | 81.11 Neigh | 0.028521 | 0.028521 | 0.028521 | 0.0 | 6.60 Comm | 0.014018 | 0.014018 | 0.014018 | 0.0 | 3.24 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.12 Other | | 0.0385 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1389516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389516 -389.38749 -389.38749 -168.09318 -58.639617 -18.24364 -427.39629 -389.38749 0 1389600 -389.3906 -389.3906 -12.693841 -24.169146 -3.9855976 -9.9267798 -389.3906 0 1389700 -389.39063 -389.39063 -0.45243769 0.020044633 -0.88495097 -0.49240673 -389.39063 0 1389800 -389.39063 -389.39063 0.83598018 0.29644312 1.5464186 0.66507882 -389.39063 0 1389900 -389.39063 -389.39063 -0.027582508 -0.029550033 0.027194263 -0.080391755 -389.39063 0 1390000 -389.39063 -389.39063 -0.00072581482 0.0014035888 -0.0019645573 -0.0016164759 -389.39063 0 1390025 -389.39063 -389.39063 0.0050247756 0.0059710027 0.0050231013 0.0040802229 -389.39063 0 Loop time of 0.317878 on 1 procs for 509 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 = -389.387488201 -389.390633385 -389.390633385 Force two-norm initial, final = 0.548794 1.12427e-05 Force max component initial, final = 0.507691 7.0903e-06 Final line search alpha, max atom move = 1 7.0903e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25806 | 0.25806 | 0.25806 | 0.0 | 81.18 Neigh | 0.02093 | 0.02093 | 0.02093 | 0.0 | 6.58 Comm | 0.010282 | 0.010282 | 0.010282 | 0.0 | 3.23 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.12 Other | | 0.02815 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1390025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390025 -389.44179 -389.44179 -140.30225 -92.785078 -64.682138 -263.43952 -389.44179 0 1390100 -389.44348 -389.44348 -0.86421512 -0.71386586 -0.58712281 -1.2916567 -389.44348 0 1390200 -389.44349 -389.44349 1.9779074 2.2340687 1.836668 1.8629855 -389.44349 0 1390300 -389.44349 -389.44349 -0.00014979208 -0.003105101 -0.0020599383 0.004715663 -389.44349 0 1390400 -389.44349 -389.44349 0.00015331559 0.00069753991 -0.00082218802 0.00058459486 -389.44349 0 1390500 -389.44349 -389.44349 -1.8325561e-07 -4.793499e-07 2.5311924e-06 -2.6016093e-06 -389.44349 0 1390600 -389.44349 -389.44349 2.6549847e-08 3.0277785e-08 2.6418171e-08 2.2953586e-08 -389.44349 0 1390601 -389.44349 -389.44349 -2.7907285e-09 -4.3413813e-10 -2.7774742e-09 -5.1605733e-09 -389.44349 0 Loop time of 0.358295 on 1 procs for 576 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 = -389.441790692 -389.443493311 -389.443493311 Force two-norm initial, final = 0.370762 1.91382e-11 Force max component initial, final = 0.312856 6.12884e-12 Final line search alpha, max atom move = 1 6.12884e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28915 | 0.28915 | 0.28915 | 0.0 | 80.70 Neigh | 0.02588 | 0.02588 | 0.02588 | 0.0 | 7.22 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 3.23 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.12 Other | | 0.03119 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390601 -389.46507 -389.46507 -7.6253428 20.69015 -16.608427 -26.957752 -389.46507 0 1390700 -389.46525 -389.46525 0.25940607 0.26813118 0.2566208 0.25346621 -389.46525 0 1390800 -389.46525 -389.46525 0.29342008 0.41738669 0.1156661 0.34720746 -389.46525 0 1390900 -389.46525 -389.46525 0.29266454 0.0075488258 0.23886154 0.63158325 -389.46525 0 1391000 -389.46525 -389.46525 -0.037103472 -0.024530405 -0.032511663 -0.054268347 -389.46525 0 1391100 -389.46525 -389.46525 -0.00022861763 -0.00084332408 0.0001497625 7.7086938e-06 -389.46525 0 1391200 -389.46525 -389.46525 -9.3857714e-07 5.3180041e-06 3.4928001e-06 -1.1626536e-05 -389.46525 0 1391300 -389.46525 -389.46525 -4.2416378e-08 -5.0109684e-08 -3.1136196e-08 -4.6003254e-08 -389.46525 0 1391301 -389.46525 -389.46525 1.801549e-08 1.6504189e-08 2.5819351e-08 1.1722932e-08 -389.46525 0 Loop time of 0.422731 on 1 procs for 700 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 = -389.465074194 -389.465247741 -389.465247741 Force two-norm initial, final = 0.0702003 6.77165e-11 Force max component initial, final = 0.032008 3.06573e-11 Final line search alpha, max atom move = 1 3.06573e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36203 | 0.36203 | 0.36203 | 0.0 | 85.64 Neigh | 0.0074069 | 0.0074069 | 0.0074069 | 0.0 | 1.75 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.14 Other | | 0.03974 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 20 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 : 1391301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391301 -389.45211 -389.45211 8.606511 70.360055 8.6034343 -53.143956 -389.45211 0 1391400 -389.4524 -389.4524 -1.3698871 -1.7367412 -1.7469002 -0.62601982 -389.4524 0 1391500 -389.4524 -389.4524 -0.78721568 -1.0753624 -1.1084587 -0.17782593 -389.4524 0 1391600 -389.4524 -389.4524 -0.64867962 -0.38432845 -1.1012842 -0.46042623 -389.4524 0 1391700 -389.4524 -389.4524 0.12282908 0.18211925 0.01763036 0.16873764 -389.4524 0 1391800 -389.4524 -389.4524 0.091910691 0.0057132446 0.17625719 0.093761636 -389.4524 0 1391900 -389.4524 -389.4524 0.014591361 0.036156407 0.011014916 -0.0033972403 -389.4524 0 1391927 -389.4524 -389.4524 -0.03308157 -0.068808813 0.018170771 -0.048606668 -389.4524 0 Loop time of 0.362652 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 = -389.452113932 -389.452403296 -389.452403296 Force two-norm initial, final = 0.127625 0.000107902 Force max component initial, final = 0.0835408 8.16922e-05 Final line search alpha, max atom move = 1 8.16922e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31263 | 0.31263 | 0.31263 | 0.0 | 86.21 Neigh | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 1.39 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 2.99 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.14 Other | | 0.03352 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1391927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391927 -389.40586 -389.40586 98.070939 86.882209 -18.261952 225.59256 -389.40586 0 1392000 -389.40742 -389.40742 3.5542564 4.3323195 3.5385621 2.7918876 -389.40742 0 1392100 -389.40743 -389.40743 -0.063338756 0.67432555 -1.0874636 0.22312177 -389.40743 0 1392200 -389.40743 -389.40743 -0.010036554 0.0042402888 -0.014005031 -0.020344919 -389.40743 0 1392209 -389.40743 -389.40743 0.030993234 0.0091127547 0.032687666 0.05117928 -389.40743 0 Loop time of 0.170789 on 1 procs for 282 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 = -389.405857507 -389.407429325 -389.407429325 Force two-norm initial, final = 0.32957 7.30618e-05 Force max component initial, final = 0.267853 6.0764e-05 Final line search alpha, max atom move = 1 6.0764e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14052 | 0.14052 | 0.14052 | 0.0 | 82.28 Neigh | 0.0095751 | 0.0095751 | 0.0095751 | 0.0 | 5.61 Comm | 0.0053556 | 0.0053556 | 0.0053556 | 0.0 | 3.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.14 Other | | 0.01505 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1392209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392209 -389.3346 -389.3346 172.60758 70.449052 35.60297 411.77072 -389.3346 0 1392300 -389.33765 -389.33765 -3.5483335 -8.9756855 -2.5314094 0.86209443 -389.33765 0 1392400 -389.33767 -389.33767 -0.63385154 -0.35370234 -1.1136614 -0.43419092 -389.33767 0 1392500 -389.33767 -389.33767 -0.43470441 -0.84033712 0.021628101 -0.4854042 -389.33767 0 1392600 -389.33767 -389.33767 0.051614865 0.096682082 -0.015243615 0.073406128 -389.33767 0 1392700 -389.33767 -389.33767 -0.013364528 -0.026981839 -0.013040229 -7.1515991e-05 -389.33767 0 1392709 -389.33767 -389.33767 -0.014818403 -0.015173463 -0.019318196 -0.0099635497 -389.33767 0 Loop time of 0.323729 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334602298 -389.337670491 -389.337670491 Force two-norm initial, final = 0.542999 3.16027e-05 Force max component initial, final = 0.488969 2.29455e-05 Final line search alpha, max atom move = 1 2.29455e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25744 | 0.25744 | 0.25744 | 0.0 | 79.52 Neigh | 0.026144 | 0.026144 | 0.026144 | 0.0 | 8.08 Comm | 0.010888 | 0.010888 | 0.010888 | 0.0 | 3.36 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.11 Other | | 0.0288 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 1392709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392709 -389.24725 -389.24725 211.76444 37.21869 73.818548 524.25607 -389.24725 0 1392800 -389.25133 -389.25133 2.140977 -0.11764814 7.1499579 -0.60937875 -389.25133 0 1392900 -389.25137 -389.25137 1.5538571 2.0740513 1.5099899 1.0775301 -389.25137 0 1393000 -389.25138 -389.25138 0.78274252 0.99693378 0.92310243 0.42819133 -389.25138 0 1393100 -389.25138 -389.25138 0.0061563433 0.026915645 -0.0040283795 -0.0044182355 -389.25138 0 1393200 -389.25138 -389.25138 0.016156668 -0.034920933 0.02959746 0.053793477 -389.25138 0 1393300 -389.25138 -389.25138 0.0013335299 0.020445112 0.01134501 -0.027789533 -389.25138 0 1393400 -389.25138 -389.25138 0.0085246147 0.0085956791 0.0102706 0.0067075653 -389.25138 0 1393490 -389.25138 -389.25138 9.7855975e-07 -2.6199025e-06 1.7976161e-06 3.7579656e-06 -389.25138 0 Loop time of 0.469007 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247249051 -389.251375463 -389.251375463 Force two-norm initial, final = 0.676476 1.09857e-07 Force max component initial, final = 0.622682 2.03593e-08 Final line search alpha, max atom move = 1 2.03593e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39431 | 0.39431 | 0.39431 | 0.0 | 84.07 Neigh | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.54 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.11 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.04278 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1393490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393490 -389.15269 -389.15269 247.0708 43.785625 100.95286 596.47393 -389.15269 0 1393500 -389.15666 -389.15666 89.399143 -2.040874 -22.205516 292.44382 -389.15666 0 1393600 -389.15749 -389.15749 -20.868599 9.1055361 -7.7213989 -63.989934 -389.15749 0 1393700 -389.15751 -389.15751 -1.1468521 -0.87251566 -0.9235483 -1.6444923 -389.15751 0 1393800 -389.15751 -389.15751 -0.34502096 -0.53606054 -0.26396382 -0.23503852 -389.15751 0 1393900 -389.15751 -389.15751 -0.085357659 -0.27452059 -0.014427234 0.032874843 -389.15751 0 1394000 -389.15751 -389.15751 -0.25793123 -0.099111342 -0.47205935 -0.20262301 -389.15751 0 1394046 -389.15751 -389.15751 -0.044010189 -0.075379397 -0.037360906 -0.019290265 -389.15751 0 Loop time of 0.352517 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152686739 -389.15750754 -389.15750754 Force two-norm initial, final = 0.765588 0.000102932 Force max component initial, final = 0.70866 8.95988e-05 Final line search alpha, max atom move = 1 8.95988e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28091 | 0.28091 | 0.28091 | 0.0 | 79.69 Neigh | 0.028821 | 0.028821 | 0.028821 | 0.0 | 8.18 Comm | 0.011582 | 0.011582 | 0.011582 | 0.0 | 3.29 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03068 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1394046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394046 -389.05969 -389.05969 294.84597 116.24566 133.64233 634.64991 -389.05969 0 1394100 -389.06477 -389.06477 -9.3023706 -9.9679079 -10.310348 -7.6288558 -389.06477 0 1394200 -389.06495 -389.06495 -4.220043 -4.1020659 -1.7275583 -6.8305047 -389.06495 0 1394300 -389.06495 -389.06495 0.067304175 0.1002148 0.019954806 0.081742916 -389.06495 0 1394400 -389.06495 -389.06495 -0.011602301 -0.011812691 -0.01375429 -0.0092399216 -389.06495 0 1394404 -389.06495 -389.06495 -0.076796088 -0.10280872 -0.064270238 -0.063309306 -389.06495 0 Loop time of 0.247886 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059691131 -389.064950972 -389.064950972 Force two-norm initial, final = 0.824274 0.000162895 Force max component initial, final = 0.754279 0.000122247 Final line search alpha, max atom move = 1 0.000122247 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18457 | 0.18457 | 0.18457 | 0.0 | 74.46 Neigh | 0.034139 | 0.034139 | 0.034139 | 0.0 | 13.77 Comm | 0.0086854 | 0.0086854 | 0.0086854 | 0.0 | 3.50 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.12 Other | | 0.02013 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 118 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 : 1394404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394404 -389.12388 -389.12388 -148.65819 -18.288831 -65.105424 -362.58032 -389.12388 0 1394500 -389.12584 -389.12584 -18.506373 -9.7383417 -27.565832 -18.214944 -389.12584 0 1394600 -389.12586 -389.12586 -0.3947681 -0.42522218 -0.37433317 -0.38474895 -389.12586 0 1394700 -389.12586 -389.12586 0.024754271 0.27655473 -0.033686932 -0.16860499 -389.12586 0 1394728 -389.12586 -389.12586 -0.017766688 -0.081124704 -0.037300613 0.065125254 -389.12586 0 Loop time of 0.217052 on 1 procs for 324 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 = -389.123880868 -389.125858563 -389.125858563 Force two-norm initial, final = 0.460741 0.000134023 Force max component initial, final = 0.431123 9.64249e-05 Final line search alpha, max atom move = 1 9.64249e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16698 | 0.16698 | 0.16698 | 0.0 | 76.93 Neigh | 0.023928 | 0.023928 | 0.023928 | 0.0 | 11.02 Comm | 0.0075269 | 0.0075269 | 0.0075269 | 0.0 | 3.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.11 Other | | 0.01832 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1394728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394728 -389.04163 -389.04163 270.6411 145.31259 105.02195 561.58877 -389.04163 0 1394800 -389.04577 -389.04577 -14.668805 -0.84903075 -16.216816 -26.940569 -389.04577 0 1394900 -389.04584 -389.04584 -10.043198 -7.6401685 -12.962721 -9.5267053 -389.04584 0 1395000 -389.04584 -389.04584 0.39251379 0.44971176 -0.052059231 0.77988884 -389.04584 0 1395100 -389.04585 -389.04585 1.063603 1.8939132 1.4190008 -0.12210497 -389.04585 0 1395200 -389.04585 -389.04585 0.46150654 0.22742835 0.26345102 0.89364025 -389.04585 0 1395300 -389.04585 -389.04585 0.055072902 0.035548341 0.038926455 0.090743911 -389.04585 0 1395400 -389.04585 -389.04585 0.010252833 0.020685188 0.0055166904 0.0045566221 -389.04585 0 1395500 -389.04585 -389.04585 -4.0472806e-05 0.00013763332 -1.9060588e-05 -0.00023999115 -389.04585 0 1395600 -389.04585 -389.04585 -3.9770943e-05 -3.5087582e-05 -3.9800163e-05 -4.4425085e-05 -389.04585 0 1395693 -389.04585 -389.04585 -1.9973425e-10 4.3837309e-09 -4.4419551e-09 -5.4097862e-10 -389.04585 0 Loop time of 0.577782 on 1 procs for 965 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 = -389.041626462 -389.045845516 -389.045845516 Force two-norm initial, final = 0.734974 6.87397e-11 Force max component initial, final = 0.667561 1.32564e-11 Final line search alpha, max atom move = 1 1.32564e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48638 | 0.48638 | 0.48638 | 0.0 | 84.18 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 3.59 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 3.05 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.13 Other | | 0.05217 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 71 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 : 1395693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395693 -388.97676 -388.97676 265.38178 183.0397 94.355622 518.75003 -388.97676 0 1395700 -388.97888 -388.97888 3.800209 4.136151 -2.5430906 9.8075666 -388.97888 0 1395800 -388.98035 -388.98035 -1.8260532 -3.5911408 -6.1353755 4.2483568 -388.98035 0 1395900 -388.98038 -388.98038 -1.0033026 -0.47299162 3.0991488 -5.636065 -388.98038 0 1396000 -388.98038 -388.98038 -0.050720646 0.030246862 0.014072934 -0.19648174 -388.98038 0 1396100 -388.98038 -388.98038 0.10796583 0.11460255 0.050879801 0.15841515 -388.98038 0 1396200 -388.98038 -388.98038 0.030247087 0.04672893 0.030641804 0.013370527 -388.98038 0 1396300 -388.98038 -388.98038 0.052300007 0.02547407 0.07712207 0.05430388 -388.98038 0 1396400 -388.98038 -388.98038 0.0072592327 -0.012803427 0.021770824 0.012810301 -388.98038 0 1396500 -388.98038 -388.98038 4.2065744e-05 -0.00023677036 -0.0035071482 0.0038701158 -388.98038 0 1396600 -388.98038 -388.98038 -7.7702792e-06 -4.1265402e-05 0.00015215825 -0.00013420369 -388.98038 0 1396700 -388.98038 -388.98038 -1.271684e-07 -1.7710739e-07 -5.1889151e-07 3.144937e-07 -388.98038 0 1396786 -388.98038 -388.98038 -2.3675756e-08 -2.525795e-08 -1.913698e-08 -2.6632338e-08 -388.98038 0 Loop time of 0.660567 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976764646 -388.980377613 -388.980377613 Force two-norm initial, final = 0.690669 1.22587e-10 Force max component initial, final = 0.616925 3.16711e-11 Final line search alpha, max atom move = 1 3.16711e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55172 | 0.55172 | 0.55172 | 0.0 | 83.52 Neigh | 0.027769 | 0.027769 | 0.027769 | 0.0 | 4.20 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 3.12 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.13 Other | | 0.05947 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396786 -388.92588 -388.92588 120.97261 -32.250245 27.543939 367.62413 -388.92588 0 1396800 -388.92737 -388.92737 -140.28859 -63.797098 -128.73868 -228.32998 -388.92737 0 1396900 -388.9278 -388.9278 -14.834868 -13.848135 0.37070719 -31.027176 -388.9278 0 1397000 -388.92781 -388.92781 0.56638278 0.012860135 0.55662199 1.1296662 -388.92781 0 1397100 -388.92781 -388.92781 0.43763157 0.65300984 0.35780524 0.30207965 -388.92781 0 1397200 -388.92781 -388.92781 -0.39216711 -0.41493401 -0.62869964 -0.13286768 -388.92781 0 1397300 -388.92781 -388.92781 -0.021247971 -0.0082003614 -0.060325742 0.0047821909 -388.92781 0 1397400 -388.92781 -388.92781 -0.040953135 -0.00642741 -0.0558193 -0.060612695 -388.92781 0 1397500 -388.92781 -388.92781 0.00031756218 -0.11371553 -0.016257057 0.13092528 -388.92781 0 1397562 -388.92781 -388.92781 -0.00036724749 -0.0039119618 0.00061472724 0.002195492 -388.92781 0 Loop time of 0.481953 on 1 procs for 776 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 = -388.925879238 -388.927810738 -388.927810738 Force two-norm initial, final = 0.458906 1.21442e-05 Force max component initial, final = 0.43741 4.65651e-06 Final line search alpha, max atom move = 1 4.65651e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39815 | 0.39815 | 0.39815 | 0.0 | 82.61 Neigh | 0.024346 | 0.024346 | 0.024346 | 0.0 | 5.05 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 3.16 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.13 Other | | 0.04348 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1397562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397562 -388.88686 -388.88686 130.92809 54.23669 17.842637 320.70495 -388.88686 0 1397600 -388.88817 -388.88817 54.520946 34.153432 71.730635 57.67877 -388.88817 0 1397700 -388.88839 -388.88839 -0.32253345 -0.53410453 -0.095904199 -0.33759162 -388.88839 0 1397800 -388.8884 -388.8884 0.36404654 0.20506484 0.57276568 0.31430911 -388.8884 0 1397900 -388.8884 -388.8884 0.00096867359 -0.035452314 0.019804134 0.018554201 -388.8884 0 1398000 -388.8884 -388.8884 9.585663e-05 0.0022564528 -0.0056271997 0.0036583168 -388.8884 0 1398100 -388.8884 -388.8884 0.00083382548 0.00094624701 0.00097862067 0.00057660876 -388.8884 0 1398200 -388.8884 -388.8884 1.3352109e-07 1.493878e-06 -6.6982002e-07 -4.2349468e-07 -388.8884 0 1398300 -388.8884 -388.8884 1.6871152e-07 2.6976953e-07 2.331031e-07 3.2619443e-09 -388.8884 0 1398400 -388.8884 -388.8884 -4.607463e-09 -5.1111116e-09 -4.2432528e-09 -4.4680247e-09 -388.8884 0 1398424 -388.8884 -388.8884 2.0433652e-08 3.1958406e-08 1.3229189e-08 1.6113361e-08 -388.8884 0 Loop time of 0.5453 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886859923 -388.888397129 -388.888397129 Force two-norm initial, final = 0.401269 4.56188e-11 Force max component initial, final = 0.381702 3.80502e-11 Final line search alpha, max atom move = 1 3.80502e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43676 | 0.43676 | 0.43676 | 0.0 | 80.10 Neigh | 0.019503 | 0.019503 | 0.019503 | 0.0 | 3.58 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.93 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.13 Other | | 0.07223 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1398424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398424 -388.86502 -388.86502 195.82108 229.07149 27.187537 331.20423 -388.86502 0 1398500 -388.86658 -388.86658 -3.4805258 -4.6439728 -4.7720494 -1.0255554 -388.86658 0 1398600 -388.86663 -388.86663 0.77115533 0.95248867 1.0413715 0.31960579 -388.86663 0 1398700 -388.86663 -388.86663 0.62742888 0.23649449 0.23344999 1.4123422 -388.86663 0 1398800 -388.86664 -388.86664 0.0559787 0.61079952 0.48224885 -0.92511227 -388.86664 0 1398900 -388.86664 -388.86664 -0.0024231466 -0.0093134258 -0.0027354013 0.0047793872 -388.86664 0 1398984 -388.86664 -388.86664 -0.0013896714 -0.0025238086 0.0081670931 -0.0098122986 -388.86664 0 Loop time of 0.355083 on 1 procs for 560 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.865017759 -388.866635442 -388.866635442 Force two-norm initial, final = 0.489268 1.55865e-05 Force max component initial, final = 0.39434 1.16831e-05 Final line search alpha, max atom move = 1 1.16831e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28533 | 0.28533 | 0.28533 | 0.0 | 80.36 Neigh | 0.026368 | 0.026368 | 0.026368 | 0.0 | 7.43 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 3.26 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.12 Other | | 0.03131 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398984 -388.86071 -388.86071 27.698251 83.810275 -11.22852 10.512998 -388.86071 0 1399000 -388.86076 -388.86076 -2.7541149 -1.1874839 -5.7448627 -1.3299981 -388.86076 0 1399100 -388.86076 -388.86076 -0.16333903 0.09245726 -0.37422828 -0.20824607 -388.86076 0 1399200 -388.86076 -388.86076 0.028501437 0.029711968 0.0077085848 0.048083757 -388.86076 0 1399300 -388.86076 -388.86076 -0.0013586799 -0.00102837 0.0036702445 -0.0067179144 -388.86076 0 1399400 -388.86076 -388.86076 -1.0410412e-05 -3.1005476e-05 -1.9197474e-06 1.6939874e-06 -388.86076 0 1399500 -388.86076 -388.86076 -1.0273792e-07 -1.4628759e-07 -1.1225825e-07 -4.9667936e-08 -388.86076 0 1399600 -388.86076 -388.86076 1.0752851e-09 -1.0753531e-09 -2.6818354e-09 6.9830439e-09 -388.86076 0 1399680 -388.86076 -388.86076 5.2601284e-10 -1.4199172e-09 7.6173175e-10 2.2362239e-09 -388.86076 0 Loop time of 0.402829 on 1 procs for 696 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 = -388.860707941 -388.860757196 -388.860757196 Force two-norm initial, final = 0.104409 5.39452e-12 Force max component initial, final = 0.0998309 2.66385e-12 Final line search alpha, max atom move = 1 2.66385e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35192 | 0.35192 | 0.35192 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.14 Other | | 0.0383 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399680 -388.86439 -388.86439 -58.767864 -32.920003 -24.528109 -118.85548 -388.86439 0 1399700 -388.86449 -388.86449 12.165886 22.088889 7.1473654 7.261404 -388.86449 0 1399800 -388.86452 -388.86452 0.080025159 0.38335177 0.11997991 -0.26325619 -388.86452 0 1399900 -388.86452 -388.86452 -0.031327971 -0.053923275 0.14874977 -0.18881041 -388.86452 0 1400000 -388.86452 -388.86452 -0.0094004426 0.054906742 -0.060121519 -0.022986551 -388.86452 0 1400100 -388.86452 -388.86452 0.003832184 0.0090548872 -0.050274849 0.052716513 -388.86452 0 1400106 -388.86452 -388.86452 0.019270177 0.01200939 -0.00010700329 0.045908145 -388.86452 0 Loop time of 0.259755 on 1 procs for 426 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864385829 -388.864521434 -388.864521434 Force two-norm initial, final = 0.151935 5.68361e-05 Force max component initial, final = 0.141582 5.46869e-05 Final line search alpha, max atom move = 1 5.46869e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21905 | 0.21905 | 0.21905 | 0.0 | 84.33 Neigh | 0.0084789 | 0.0084789 | 0.0084789 | 0.0 | 3.26 Comm | 0.0079744 | 0.0079744 | 0.0079744 | 0.0 | 3.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.13 Other | | 0.02384 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 1400106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400106 -388.882 -388.882 -181.62593 -250.28 -35.155014 -259.44278 -388.882 0 1400200 -388.8829 -388.8829 9.4146981 7.9599665 4.2510893 16.033038 -388.8829 0 1400300 -388.88293 -388.88293 -1.7005374 -2.4541058 -0.42525614 -2.2222502 -388.88293 0 1400400 -388.88293 -388.88293 0.19703985 -0.18752097 0.31801181 0.4606287 -388.88293 0 1400500 -388.88293 -388.88293 0.16288029 0.15468376 -0.34959747 0.68355459 -388.88293 0 1400600 -388.88293 -388.88293 -0.085669688 -0.08452691 -0.095343753 -0.0771384 -388.88293 0 1400625 -388.88293 -388.88293 0.0066514929 0.0089399537 0.0049146702 0.0060998547 -388.88293 0 Loop time of 0.355272 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.88200468 -388.882931164 -388.882931164 Force two-norm initial, final = 0.439054 1.77708e-05 Force max component initial, final = 0.309015 1.06475e-05 Final line search alpha, max atom move = 1 1.06475e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26901 | 0.26901 | 0.26901 | 0.0 | 75.72 Neigh | 0.046134 | 0.046134 | 0.046134 | 0.0 | 12.99 Comm | 0.010641 | 0.010641 | 0.010641 | 0.0 | 3.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.12 Other | | 0.02899 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1400625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400625 -388.91559 -388.91559 -120.60591 -89.499732 -27.009133 -245.30886 -388.91559 0 1400700 -388.91647 -388.91647 -0.77144165 5.7990722 -10.657879 2.544482 -388.91647 0 1400800 -388.91648 -388.91648 -1.6697728 -3.8899877 -0.44442679 -0.67490379 -388.91648 0 1400900 -388.91648 -388.91648 -0.30541408 0.1213553 -0.19724599 -0.84035154 -388.91648 0 1401000 -388.91648 -388.91648 -0.0019276671 -0.13477544 0.04990369 0.079088752 -388.91648 0 1401100 -388.91648 -388.91648 0.0074840168 0.018151936 0.01073591 -0.006435795 -388.91648 0 1401169 -388.91648 -388.91648 -0.00015097157 -0.0046985198 -9.2107917e-05 0.004337713 -388.91648 0 Loop time of 0.342545 on 1 procs for 544 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 = -388.915588653 -388.916481789 -388.916481789 Force two-norm initial, final = 0.325369 8.22076e-06 Force max component initial, final = 0.292091 5.59376e-06 Final line search alpha, max atom move = 1 5.59376e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2807 | 0.2807 | 0.2807 | 0.0 | 81.95 Neigh | 0.02028 | 0.02028 | 0.02028 | 0.0 | 5.92 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 3.16 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.13 Other | | 0.03019 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1401169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401169 -388.95986 -388.95986 -96.260428 6.4234884 -30.473241 -264.73153 -388.95986 0 1401200 -388.96092 -388.96092 -19.034919 -33.790408 2.4704428 -25.784791 -388.96092 0 1401300 -388.96099 -388.96099 -2.6452539 -5.5876883 0.50017187 -2.8482453 -388.96099 0 1401400 -388.96099 -388.96099 1.0893308 0.7575439 0.82159749 1.688851 -388.96099 0 1401500 -388.96099 -388.96099 0.28627367 0.95991873 0.052861561 -0.15395929 -388.96099 0 1401600 -388.96099 -388.96099 0.18098106 0.21663732 0.28175907 0.044546784 -388.96099 0 1401700 -388.96099 -388.96099 0.17062631 -0.025744977 0.16755398 0.37006993 -388.96099 0 1401800 -388.96099 -388.96099 0.059251013 0.083393221 0.1290849 -0.034725079 -388.96099 0 1401900 -388.96099 -388.96099 -0.0021808485 -4.866319e-05 -0.0022058827 -0.0042879997 -388.96099 0 1402000 -388.96099 -388.96099 -5.6696692e-05 -0.00016583021 -2.1465471e-05 1.7205606e-05 -388.96099 0 1402100 -388.96099 -388.96099 -4.8294683e-07 -8.0210113e-07 -8.5476011e-08 -5.6126334e-07 -388.96099 0 1402200 -388.96099 -388.96099 -2.2245323e-07 -4.511737e-07 -9.866763e-08 -1.1751835e-07 -388.96099 0 1402264 -388.96099 -388.96099 2.1776952e-08 3.7450517e-08 3.5588145e-08 -7.7078063e-09 -388.96099 0 Loop time of 0.656821 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959857031 -388.960989274 -388.960989274 Force two-norm initial, final = 0.334873 6.27268e-11 Force max component initial, final = 0.315152 4.45731e-11 Final line search alpha, max atom move = 1 4.45731e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56009 | 0.56009 | 0.56009 | 0.0 | 85.27 Neigh | 0.016263 | 0.016263 | 0.016263 | 0.0 | 2.48 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.99 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.12 Other | | 0.05982 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1402264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402264 -389.01245 -389.01245 -185.99256 -129.2225 -70.767173 -357.98802 -389.01245 0 1402300 -389.01445 -389.01445 -2.5782275 -2.3626165 2.1663375 -7.5384036 -389.01445 0 1402400 -389.01456 -389.01456 -1.0305733 7.1622504 -11.442457 1.1884867 -389.01456 0 1402500 -389.01457 -389.01457 0.066300603 -0.061299246 0.12190814 0.13829292 -389.01457 0 1402600 -389.01457 -389.01457 0.082439598 0.095685906 0.10886311 0.042769778 -389.01457 0 1402700 -389.01457 -389.01457 6.9043929e-05 -0.0008831441 0.0083007952 -0.0072105193 -389.01457 0 1402800 -389.01457 -389.01457 -0.0077890772 -0.0074855156 -0.010492627 -0.0053890891 -389.01457 0 1402900 -389.01457 -389.01457 3.8818798e-05 2.3515366e-05 4.6540041e-05 4.6400988e-05 -389.01457 0 1403000 -389.01457 -389.01457 -5.9925311e-07 8.7237426e-07 -1.235477e-06 -1.4346566e-06 -389.01457 0 1403100 -389.01457 -389.01457 -2.4609981e-08 -1.6874589e-08 5.3701931e-08 -1.1065729e-07 -389.01457 0 1403175 -389.01457 -389.01457 -4.8486805e-09 -1.1454596e-08 -3.8978854e-09 8.0643974e-10 -389.01457 0 Loop time of 0.556961 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012447113 -389.01456542 -389.01456542 Force two-norm initial, final = 0.483535 1.8051e-11 Force max component initial, final = 0.426095 1.36308e-11 Final line search alpha, max atom move = 1 1.36308e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46654 | 0.46654 | 0.46654 | 0.0 | 83.77 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 4.05 Comm | 0.016889 | 0.016889 | 0.016889 | 0.0 | 3.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.12 Other | | 0.05011 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403175 -389.0772 -389.0772 -235.75337 -195.52269 -91.954058 -419.78336 -389.0772 0 1403200 -389.07991 -389.07991 42.170834 3.4603813 79.834865 43.217255 -389.07991 0 1403300 -389.08017 -389.08017 -17.269323 -20.01087 -10.787561 -21.009539 -389.08017 0 1403400 -389.08018 -389.08018 1.7905104 2.3664284 0.21479755 2.7903053 -389.08018 0 1403500 -389.08018 -389.08018 0.48298162 1.171725 -0.16275887 0.43997873 -389.08018 0 1403600 -389.08018 -389.08018 -0.17397219 0.14584516 -0.5092946 -0.15846711 -389.08018 0 1403700 -389.08018 -389.08018 0.2977624 0.5891614 0.15842899 0.14569681 -389.08018 0 1403800 -389.08018 -389.08018 -0.0020801839 -0.044965136 0.093000737 -0.054276153 -389.08018 0 1403900 -389.08018 -389.08018 -0.18211867 -0.19007009 -0.20794619 -0.14833971 -389.08018 0 1404000 -389.08018 -389.08018 0.00027474838 0.0002783359 0.00031410707 0.00023180217 -389.08018 0 1404100 -389.08018 -389.08018 2.77154e-05 2.9140068e-05 -1.4747839e-06 5.5480915e-05 -389.08018 0 1404200 -389.08018 -389.08018 8.1189743e-07 7.2165172e-07 1.2812876e-06 4.3275296e-07 -389.08018 0 1404297 -389.08018 -389.08018 -4.3733045e-09 -4.7890689e-10 -3.9498435e-09 -8.6911632e-09 -389.08018 0 Loop time of 0.663987 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077201756 -389.080176194 -389.080176194 Force two-norm initial, final = 0.589235 1.6124e-11 Force max component initial, final = 0.499491 1.03406e-11 Final line search alpha, max atom move = 1 1.03406e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57081 | 0.57081 | 0.57081 | 0.0 | 85.97 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 1.76 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.99 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.13 Other | | 0.06052 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1404297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404297 -389.15018 -389.15018 -241.61605 -154.81634 -89.645601 -480.38622 -389.15018 0 1404300 -389.15053 -389.15053 293.93835 215.42724 140.62115 525.76665 -389.15053 0 1404400 -389.15428 -389.15428 -9.3289635 -31.335411 13.974682 -10.626161 -389.15428 0 1404500 -389.15435 -389.15435 -1.5711429 1.986355 0.44112885 -7.1409125 -389.15435 0 1404600 -389.15435 -389.15435 -0.91476378 -0.56000642 -1.8164966 -0.36778836 -389.15435 0 1404700 -389.15435 -389.15435 -0.016369065 -0.0078553939 -0.023633118 -0.017618684 -389.15435 0 1404800 -389.15435 -389.15435 -0.00614595 -0.0057183488 -0.0038396566 -0.0088798445 -389.15435 0 1404900 -389.15435 -389.15435 -3.4879024e-05 -8.1085463e-05 0.00018537308 -0.00020892469 -389.15435 0 1405000 -389.15435 -389.15435 -2.1270508e-07 2.6937504e-06 -9.0822788e-07 -2.4236377e-06 -389.15435 0 1405088 -389.15435 -389.15435 -5.3624712e-08 -6.3276991e-08 -4.3815413e-08 -5.3781732e-08 -389.15435 0 Loop time of 0.475622 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150182714 -389.154350649 -389.154350649 Force two-norm initial, final = 0.64021 1.26699e-10 Force max component initial, final = 0.571391 7.52316e-11 Final line search alpha, max atom move = 1 7.52316e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40141 | 0.40141 | 0.40141 | 0.0 | 84.40 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 3.36 Comm | 0.014526 | 0.014526 | 0.014526 | 0.0 | 3.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04301 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1405088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405088 -389.23068 -389.23068 -290.12244 -128.49219 -67.552214 -674.3229 -389.23068 0 1405100 -389.23494 -389.23494 73.79632 59.121387 -148.82194 311.08951 -389.23494 0 1405200 -389.23619 -389.23619 -4.8785948 -13.133327 3.9817984 -5.4842554 -389.23619 0 1405300 -389.23627 -389.23627 1.4754356 1.9885801 1.3716241 1.0661024 -389.23627 0 1405400 -389.23627 -389.23627 -0.47443401 -0.38572085 -0.54151712 -0.49606406 -389.23627 0 1405411 -389.23627 -389.23627 0.038194111 0.038359634 0.052010888 0.02421181 -389.23627 0 Loop time of 0.219057 on 1 procs for 323 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 = -389.230683723 -389.236271902 -389.236271902 Force two-norm initial, final = 0.847837 0.000112759 Force max component initial, final = 0.801685 6.17958e-05 Final line search alpha, max atom move = 1 6.17958e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16382 | 0.16382 | 0.16382 | 0.0 | 74.78 Neigh | 0.029495 | 0.029495 | 0.029495 | 0.0 | 13.46 Comm | 0.0076084 | 0.0076084 | 0.0076084 | 0.0 | 3.47 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.11 Other | | 0.01784 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1405411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405411 -389.31247 -389.31247 -221.81789 -72.246426 -36.951386 -556.25586 -389.31247 0 1405500 -389.31652 -389.31652 8.3455934 14.517357 0.62229711 9.8971264 -389.31652 0 1405600 -389.31658 -389.31658 0.25547436 -0.5063457 1.0363607 0.23640811 -389.31658 0 1405700 -389.31658 -389.31658 -1.2819115 -0.44566082 -2.497484 -0.90258955 -389.31658 0 1405800 -389.31658 -389.31658 -0.011565536 0.0009224408 -0.014229775 -0.021389274 -389.31658 0 1405900 -389.31658 -389.31658 0.0055065593 0.0061970711 0.0054826516 0.0048399553 -389.31658 0 1406000 -389.31658 -389.31658 4.2865349e-07 1.4219033e-06 9.5787367e-07 -1.0938165e-06 -389.31658 0 1406100 -389.31658 -389.31658 -1.0427978e-07 -5.0925589e-09 -1.3682501e-07 -1.7092177e-07 -389.31658 0 1406200 -389.31658 -389.31658 -7.2625803e-08 -7.6647329e-08 -8.1266275e-08 -5.9963804e-08 -389.31658 0 1406253 -389.31658 -389.31658 1.0403683e-08 6.8272972e-10 1.1972381e-08 1.8555938e-08 -389.31658 0 Loop time of 0.520539 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312469713 -389.316579368 -389.316579368 Force two-norm initial, final = 0.697897 3.99143e-11 Force max component initial, final = 0.660981 2.20533e-11 Final line search alpha, max atom move = 1 2.20533e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44037 | 0.44037 | 0.44037 | 0.0 | 84.60 Neigh | 0.016462 | 0.016462 | 0.016462 | 0.0 | 3.16 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.0471 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14365 Ave neighs/atom = 123.836 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406253 -389.38162 -389.38162 -148.76169 -59.602773 6.6694505 -393.35175 -389.38162 0 1406300 -389.38407 -389.38407 1.9689612 32.415323 -28.248912 1.7404722 -389.38407 0 1406400 -389.38418 -389.38418 -0.34303375 -1.1385974 0.40393763 -0.29444152 -389.38418 0 1406500 -389.38418 -389.38418 0.74315405 2.9485334 -2.16788 1.4488088 -389.38418 0 1406587 -389.38418 -389.38418 -0.023029819 -0.010656458 0.014236101 -0.072669099 -389.38418 0 Loop time of 0.22474 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381621689 -389.384182182 -389.384182182 Force two-norm initial, final = 0.502261 9.20599e-05 Force max component initial, final = 0.46724 8.63316e-05 Final line search alpha, max atom move = 1 8.63316e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17159 | 0.17159 | 0.17159 | 0.0 | 76.35 Neigh | 0.02696 | 0.02696 | 0.02696 | 0.0 | 12.00 Comm | 0.0076427 | 0.0076427 | 0.0076427 | 0.0 | 3.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.11 Other | | 0.01824 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1406587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406587 -389.42885 -389.42885 -70.57015 -41.40219 33.690283 -203.99854 -389.42885 0 1406600 -389.42988 -389.42988 4.8419055 40.369155 2.6735791 -28.517017 -389.42988 0 1406700 -389.43 -389.43 2.5336659 4.5466884 2.6053561 0.44895328 -389.43 0 1406800 -389.43001 -389.43001 -0.95417988 -0.8756251 -0.65879572 -1.3281188 -389.43001 0 1406900 -389.43002 -389.43002 -0.079533395 -0.4428178 0.44830864 -0.24409103 -389.43002 0 1407000 -389.43002 -389.43002 0.070136778 0.080801495 0.12673093 0.0028779121 -389.43002 0 1407100 -389.43002 -389.43002 0.0008422255 0.00091106412 0.00074471251 0.00087089987 -389.43002 0 1407200 -389.43002 -389.43002 -2.4175332e-07 -4.9035695e-07 -1.1113112e-06 8.7640817e-07 -389.43002 0 1407287 -389.43002 -389.43002 -3.2000707e-07 1.6635631e-06 1.2111795e-06 -3.8347638e-06 -389.43002 0 Loop time of 0.426021 on 1 procs for 700 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 = -389.428849074 -389.43001581 -389.43001581 Force two-norm initial, final = 0.278146 5.21161e-09 Force max component initial, final = 0.242261 4.55448e-09 Final line search alpha, max atom move = 1 4.55448e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36159 | 0.36159 | 0.36159 | 0.0 | 84.88 Neigh | 0.012619 | 0.012619 | 0.012619 | 0.0 | 2.96 Comm | 0.012902 | 0.012902 | 0.012902 | 0.0 | 3.03 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.13 Other | | 0.03823 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1407287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407287 -389.44879 -389.44879 5.1734114 20.560456 10.354815 -15.395037 -389.44879 0 1407300 -389.44891 -389.44891 -4.6768424 -7.9606307 -4.0765355 -1.993361 -389.44891 0 1407400 -389.44891 -389.44891 -0.44239595 -0.082952175 -0.30935577 -0.93487989 -389.44891 0 1407500 -389.44891 -389.44891 -0.33276939 -0.79484057 -0.010275595 -0.193192 -389.44891 0 1407600 -389.44891 -389.44891 -0.25632931 -0.045374093 -0.59529045 -0.12832339 -389.44891 0 1407700 -389.44891 -389.44891 0.027612997 0.0055801657 0.064487317 0.012771508 -389.44891 0 1407800 -389.44891 -389.44891 8.405042e-06 -5.5595029e-05 -0.00015569316 0.00023650331 -389.44891 0 1407900 -389.44891 -389.44891 8.6305932e-07 -1.1520276e-05 6.9536131e-06 7.155841e-06 -389.44891 0 1407957 -389.44891 -389.44891 -5.6618969e-08 -3.7930158e-07 3.1566436e-08 1.7787824e-07 -389.44891 0 Loop time of 0.396656 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 = -389.448788717 -389.448912941 -389.448912941 Force two-norm initial, final = 0.0553424 6.27377e-10 Force max component initial, final = 0.0244138 4.5037e-10 Final line search alpha, max atom move = 1 4.5037e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34364 | 0.34364 | 0.34364 | 0.0 | 86.64 Neigh | 0.0045917 | 0.0045917 | 0.0045917 | 0.0 | 1.16 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 2.93 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03619 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 16 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 : 1407957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407957 -389.436 -389.436 -20.690543 8.4243408 -12.899224 -57.596745 -389.436 0 1408000 -389.43626 -389.43626 0.5243939 0.31397495 0.72174731 0.53745946 -389.43626 0 1408100 -389.43626 -389.43626 -0.0094501108 -0.27699711 0.019707324 0.22893945 -389.43626 0 1408200 -389.43626 -389.43626 -0.035984128 -0.037160033 -0.041308223 -0.029484127 -389.43626 0 1408300 -389.43626 -389.43626 -0.00056655638 0.00036437832 0.00085309235 -0.0029171398 -389.43626 0 1408400 -389.43626 -389.43626 3.7685511e-06 5.3807803e-06 2.5940708e-06 3.3308023e-06 -389.43626 0 1408500 -389.43626 -389.43626 3.9227339e-08 4.2016937e-08 3.0613623e-08 4.5051459e-08 -389.43626 0 1408548 -389.43626 -389.43626 -8.8730625e-10 -2.4865773e-09 1.2306862e-09 -1.4060277e-09 -389.43626 0 Loop time of 0.350436 on 1 procs for 591 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 = -389.435998121 -389.43625685 -389.43625685 Force two-norm initial, final = 0.0984684 4.36772e-12 Force max component initial, final = 0.0683909 2.95241e-12 Final line search alpha, max atom move = 1 2.95241e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30293 | 0.30293 | 0.30293 | 0.0 | 86.44 Neigh | 0.0045431 | 0.0045431 | 0.0045431 | 0.0 | 1.30 Comm | 0.0102 | 0.0102 | 0.0102 | 0.0 | 2.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03225 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1408548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408548 -389.38812 -389.38812 155.84743 144.2242 52.187889 271.13021 -389.38812 0 1408600 -389.39001 -389.39001 2.7304717 7.4769313 -0.50508248 1.2195662 -389.39001 0 1408700 -389.39003 -389.39003 0.1192123 -1.0671682 1.2789018 0.1459033 -389.39003 0 1408800 -389.39003 -389.39003 0.26803726 0.31751495 0.24047523 0.24612161 -389.39003 0 1408826 -389.39003 -389.39003 -0.0026578288 0.00066566711 -0.0012841053 -0.0073550481 -389.39003 0 Loop time of 0.176803 on 1 procs for 278 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388116209 -389.390028666 -389.390028666 Force two-norm initial, final = 0.410176 3.33101e-05 Force max component initial, final = 0.321931 8.73327e-06 Final line search alpha, max atom move = 1 8.73327e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14103 | 0.14103 | 0.14103 | 0.0 | 79.77 Neigh | 0.014923 | 0.014923 | 0.014923 | 0.0 | 8.44 Comm | 0.0057423 | 0.0057423 | 0.0057423 | 0.0 | 3.25 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.11 Other | | 0.01487 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1408826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408826 -389.31164 -389.31164 223.84968 145.50688 53.576727 472.46543 -389.31164 0 1408900 -389.31537 -389.31537 -1.1558404 1.9983465 1.277592 -6.7434596 -389.31537 0 1409000 -389.3154 -389.3154 0.1580934 -0.066451455 0.62022568 -0.079494027 -389.3154 0 1409100 -389.31541 -389.31541 -0.0030531058 0.023152455 -0.03399243 0.0016806575 -389.31541 0 1409200 -389.31541 -389.31541 0.014516616 0.014960888 0.014294236 0.014294724 -389.31541 0 1409283 -389.31541 -389.31541 0.00012328889 -6.4361325e-05 0.00039054106 4.3686938e-05 -389.31541 0 Loop time of 0.297821 on 1 procs for 457 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 = -389.31163544 -389.315406832 -389.315406832 Force two-norm initial, final = 0.637919 1.2187e-06 Force max component initial, final = 0.561089 4.6393e-07 Final line search alpha, max atom move = 1 4.6393e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24138 | 0.24138 | 0.24138 | 0.0 | 81.05 Neigh | 0.020038 | 0.020038 | 0.020038 | 0.0 | 6.73 Comm | 0.0095735 | 0.0095735 | 0.0095735 | 0.0 | 3.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.11 Other | | 0.02642 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1409283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409283 -389.21722 -389.21722 210.56429 42.730414 17.321641 571.6408 -389.21722 0 1409300 -389.2215 -389.2215 -165.49193 -222.10299 -261.57539 -12.797397 -389.2215 0 1409400 -389.222 -389.222 -2.2181233 -3.3144962 -5.071263 1.7313895 -389.222 0 1409500 -389.22201 -389.22201 -0.27520177 -0.17650189 -0.60045444 -0.04864898 -389.22201 0 1409600 -389.22201 -389.22201 -0.97841785 -1.0386104 -1.0209822 -0.87566096 -389.22201 0 1409700 -389.22201 -389.22201 -0.12588819 -0.27551797 -0.014883783 -0.087262822 -389.22201 0 1409800 -389.22201 -389.22201 -0.048371144 -0.057048748 -0.073769597 -0.014295088 -389.22201 0 1409900 -389.22201 -389.22201 -0.024601298 -0.047008835 -0.042915469 0.016120411 -389.22201 0 1410000 -389.22201 -389.22201 0.00027330166 -0.0069298654 -0.0041640911 0.011913861 -389.22201 0 1410100 -389.22201 -389.22201 0.00014700709 0.0027638181 -0.00018148497 -0.0021413119 -389.22201 0 1410200 -389.22201 -389.22201 7.0265903e-05 9.4207743e-05 9.3686134e-05 2.2903833e-05 -389.22201 0 1410300 -389.22201 -389.22201 1.8900658e-05 1.8386646e-05 1.7841675e-05 2.0473655e-05 -389.22201 0 1410344 -389.22201 -389.22201 4.6322278e-05 4.4474429e-05 4.5955279e-05 4.8537127e-05 -389.22201 0 Loop time of 0.64133 on 1 procs for 1061 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 = -389.217222264 -389.222007003 -389.222007003 Force two-norm initial, final = 0.731277 9.57368e-08 Force max component initial, final = 0.679054 5.76471e-08 Final line search alpha, max atom move = 1 5.76471e-08 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 84.57 Neigh | 0.02024 | 0.02024 | 0.02024 | 0.0 | 3.16 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 3.04 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.13 Other | | 0.05822 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410344 -389.11447 -389.11447 247.64524 36.893514 51.822901 654.21929 -389.11447 0 1410400 -389.12003 -389.12003 -2.7055455 -5.8870638 1.9783871 -4.2079598 -389.12003 0 1410500 -389.12015 -389.12015 -1.7067639 -1.4339061 -2.7477624 -0.93862324 -389.12015 0 1410600 -389.12015 -389.12015 -0.71385194 -0.43530445 -0.52499545 -1.1812559 -389.12015 0 1410700 -389.12015 -389.12015 -1.2102574 -1.5444948 -1.8261192 -0.26015819 -389.12015 0 1410800 -389.12015 -389.12015 -0.013887454 -0.014937001 -0.014633818 -0.012091543 -389.12015 0 1410852 -389.12015 -389.12015 -0.00030995066 -0.00073507721 -0.00037707649 0.00018230172 -389.12015 0 Loop time of 0.333398 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114466688 -389.120154648 -389.120154648 Force two-norm initial, final = 0.829777 6.76368e-06 Force max component initial, final = 0.777365 2.04618e-06 Final line search alpha, max atom move = 1 2.04618e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26575 | 0.26575 | 0.26575 | 0.0 | 79.71 Neigh | 0.02764 | 0.02764 | 0.02764 | 0.0 | 8.29 Comm | 0.010822 | 0.010822 | 0.010822 | 0.0 | 3.25 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.13 Other | | 0.02867 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410852 -389.01283 -389.01283 303.75447 111.45 93.382082 706.43134 -389.01283 0 1410900 -389.01881 -389.01881 -21.106211 -68.266483 -7.2447637 12.192614 -389.01881 0 1411000 -389.01918 -389.01918 -0.20884643 2.8291697 -3.4709591 0.015250112 -389.01918 0 1411100 -389.01919 -389.01919 0.55767003 0.87979301 -0.57188441 1.3651015 -389.01919 0 1411200 -389.01919 -389.01919 0.18217294 0.16213969 0.11571896 0.26866017 -389.01919 0 1411300 -389.01919 -389.01919 0.0097245943 0.0097813083 0.0086527509 0.010739724 -389.01919 0 1411400 -389.01919 -389.01919 0.00016552928 0.00031567391 0.00011809347 6.2820461e-05 -389.01919 0 1411500 -389.01919 -389.01919 4.2957187e-07 4.0289133e-07 6.4489635e-07 2.4092792e-07 -389.01919 0 1411599 -389.01919 -389.01919 9.0368601e-09 1.0123798e-08 6.9655409e-09 1.0021242e-08 -389.01919 0 Loop time of 0.470628 on 1 procs for 747 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 = -389.012826545 -389.019187237 -389.019187237 Force two-norm initial, final = 0.902014 3.10846e-11 Force max component initial, final = 0.839707 1.20405e-11 Final line search alpha, max atom move = 1 1.20405e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39465 | 0.39465 | 0.39465 | 0.0 | 83.86 Neigh | 0.018366 | 0.018366 | 0.018366 | 0.0 | 3.90 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.12 Other | | 0.04248 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 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 : 1411599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411599 -388.92253 -388.92253 381.44309 252.29198 141.3249 750.7124 -388.92253 0 1411600 -388.92278 -388.92278 -186.89988 -265.79704 -330.6745 35.771902 -388.92278 0 1411700 -388.92992 -388.92992 -1.6364769 -3.8235257 -0.23831717 -0.84758794 -388.92992 0 1411800 -388.92998 -388.92998 6.3672251 5.6998208 9.1378324 4.264022 -388.92998 0 1411900 -388.92998 -388.92998 -1.0536687 -0.19062363 -0.54991077 -2.4204717 -388.92998 0 1412000 -388.92998 -388.92998 -0.00018518787 -0.0019128324 0.00142329 -6.6021138e-05 -388.92998 0 1412018 -388.92998 -388.92998 -0.0071106719 -0.031127544 0.03623818 -0.026442651 -388.92998 0 Loop time of 0.277706 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 = -388.922531171 -388.929981951 -388.929981951 Force two-norm initial, final = 0.995606 6.70661e-05 Force max component initial, final = 0.892784 4.31331e-05 Final line search alpha, max atom move = 1 4.31331e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21578 | 0.21578 | 0.21578 | 0.0 | 77.70 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 10.58 Comm | 0.0092256 | 0.0092256 | 0.0092256 | 0.0 | 3.32 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.10 Other | | 0.02295 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412018 -388.85378 -388.85378 348.53098 215.17756 137.70387 692.71151 -388.85378 0 1412100 -388.86045 -388.86045 -23.248115 -39.468284 -21.346221 -8.9298385 -388.86045 0 1412200 -388.86068 -388.86068 12.570746 17.586807 12.615272 7.5101574 -388.86068 0 1412300 -388.86069 -388.86069 -1.5857409 -1.8454022 -1.0155233 -1.8962972 -388.86069 0 1412400 -388.86069 -388.86069 0.34992846 0.24056397 0.37813404 0.43108735 -388.86069 0 1412500 -388.86069 -388.86069 -0.08462536 -0.081675801 -0.098393411 -0.073806868 -388.86069 0 1412600 -388.86069 -388.86069 -0.0094471649 -0.12298984 0.029846636 0.064801711 -388.86069 0 1412700 -388.86069 -388.86069 -0.1042108 -0.1173679 -0.075254429 -0.12001006 -388.86069 0 1412800 -388.86069 -388.86069 -0.00016122456 0.00084507942 -0.0011296983 -0.00019905484 -388.86069 0 1412900 -388.86069 -388.86069 -3.5647932e-06 2.447793e-05 -4.5504198e-05 1.0331889e-05 -388.86069 0 1413000 -388.86069 -388.86069 -7.4558169e-07 -1.330644e-06 4.7380097e-08 -9.5348115e-07 -388.86069 0 1413100 -388.86069 -388.86069 -2.6027036e-08 1.7314775e-08 8.379471e-08 -1.7919059e-07 -388.86069 0 1413200 -388.86069 -388.86069 5.090091e-09 5.2285353e-09 3.9058876e-09 6.1358501e-09 -388.86069 0 1413259 -388.86069 -388.86069 4.8170593e-09 7.7316945e-09 4.9251512e-09 1.794332e-09 -388.86069 0 Loop time of 0.802079 on 1 procs for 1241 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.853776873 -388.860688854 -388.860688854 Force two-norm initial, final = 0.909649 1.18859e-11 Force max component initial, final = 0.824401 9.20892e-12 Final line search alpha, max atom move = 1 9.20892e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67534 | 0.67534 | 0.67534 | 0.0 | 84.20 Neigh | 0.034345 | 0.034345 | 0.034345 | 0.0 | 4.28 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 2.92 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.12 Other | | 0.06782 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413259 -388.80243 -388.80243 245.90989 113.17029 96.593508 527.96587 -388.80243 0 1413300 -388.80593 -388.80593 -2.0962864 19.084883 5.0108154 -30.384558 -388.80593 0 1413400 -388.80617 -388.80617 -0.49687048 -0.53944242 -0.26309401 -0.68807503 -388.80617 0 1413500 -388.80618 -388.80618 -1.6330411 -0.60531883 -1.1772806 -3.1165237 -388.80618 0 1413600 -388.80618 -388.80618 -0.34844165 -0.73503555 -0.31833355 0.0080441578 -388.80618 0 1413700 -388.80618 -388.80618 0.35360882 0.17849123 0.38686524 0.49546999 -388.80618 0 1413800 -388.80618 -388.80618 0.2953267 0.18706009 0.31786704 0.38105298 -388.80618 0 1413900 -388.80618 -388.80618 0.18012696 0.35217936 -0.009090969 0.19729251 -388.80618 0 1414000 -388.80618 -388.80618 -0.0060556694 0.00082698852 0.022106505 -0.041100502 -388.80618 0 1414100 -388.80618 -388.80618 -0.0010963223 0.00035857044 -0.002043569 -0.0016039682 -388.80618 0 1414200 -388.80618 -388.80618 -0.00092365478 0.011829669 -0.021336339 0.0067357058 -388.80618 0 1414300 -388.80618 -388.80618 -0.0022563365 -0.0029624227 -0.0014541012 -0.0023524856 -388.80618 0 1414400 -388.80618 -388.80618 3.258469e-05 3.2400524e-05 3.4619196e-05 3.073435e-05 -388.80618 0 1414500 -388.80618 -388.80618 -1.6412576e-08 -3.6408496e-08 -2.9827043e-08 1.6997812e-08 -388.80618 0 1414600 -388.80618 -388.80618 -1.3676357e-09 1.7764225e-09 -4.4444045e-09 -1.4349251e-09 -388.80618 0 1414614 -388.80618 -388.80618 -6.1678628e-09 -8.7616064e-09 -7.9333803e-09 -1.8086016e-09 -388.80618 0 Loop time of 0.834055 on 1 procs for 1355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80243107 -388.806181346 -388.806181346 Force two-norm initial, final = 0.676486 1.50504e-11 Force max component initial, final = 0.628823 1.04403e-11 Final line search alpha, max atom move = 1 1.04403e-11 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70411 | 0.70411 | 0.70411 | 0.0 | 84.42 Neigh | 0.027898 | 0.027898 | 0.027898 | 0.0 | 3.34 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 3.03 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.12 Other | | 0.07554 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414614 -388.76121 -388.76121 177.48879 161.3326 59.134713 311.99905 -388.76121 0 1414700 -388.76331 -388.76331 -27.236781 -29.084292 -13.401454 -39.224597 -388.76331 0 1414800 -388.76336 -388.76336 -0.90091551 -0.5969395 -0.34948782 -1.7563192 -388.76336 0 1414900 -388.76337 -388.76337 -0.59813654 -0.89192398 -0.84361834 -0.05886729 -388.76337 0 1415000 -388.76337 -388.76337 -0.47380332 -0.54863933 -0.40709173 -0.46567891 -388.76337 0 1415100 -388.76337 -388.76337 -0.0095771544 -0.012180579 -0.053600298 0.037049413 -388.76337 0 1415200 -388.76337 -388.76337 -0.00031665641 -0.00036829391 -0.00040610103 -0.00017557429 -388.76337 0 1415265 -388.76337 -388.76337 0.00012002378 6.9172094e-05 0.00012547277 0.00016542647 -388.76337 0 Loop time of 0.411531 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.761208765 -388.763367463 -388.763367463 Force two-norm initial, final = 0.445272 3.50551e-07 Force max component initial, final = 0.371775 1.97122e-07 Final line search alpha, max atom move = 1 1.97122e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33791 | 0.33791 | 0.33791 | 0.0 | 82.11 Neigh | 0.023816 | 0.023816 | 0.023816 | 0.0 | 5.79 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.13 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.12 Other | | 0.03632 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1415265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415265 -388.73419 -388.73419 195.13836 279.12655 56.37918 249.90934 -388.73419 0 1415300 -388.73574 -388.73574 -10.469092 -2.2924985 -19.880964 -9.2338146 -388.73574 0 1415400 -388.73589 -388.73589 -0.20133541 1.1171723 -0.84062302 -0.88055552 -388.73589 0 1415500 -388.73589 -388.73589 0.050141508 0.086879324 0.1105765 -0.047031298 -388.73589 0 1415600 -388.7359 -388.7359 0.26387081 0.10442037 0.40497822 0.28221384 -388.7359 0 1415700 -388.7359 -388.7359 0.0064142784 0.011600662 0.003016622 0.0046255512 -388.7359 0 1415800 -388.7359 -388.7359 4.4030857e-06 1.399469e-05 1.3277701e-05 -1.4063134e-05 -388.7359 0 1415900 -388.7359 -388.7359 2.3011389e-05 2.2362492e-05 2.7488262e-05 1.9183411e-05 -388.7359 0 1416000 -388.7359 -388.7359 -1.8332202e-06 -2.491972e-06 -1.4838106e-06 -1.523878e-06 -388.7359 0 1416100 -388.7359 -388.7359 1.0199488e-09 -3.8658896e-10 8.6985061e-10 2.5765848e-09 -388.7359 0 1416141 -388.7359 -388.7359 -4.5060298e-09 -5.0695824e-09 -4.3062667e-09 -4.1422402e-09 -388.7359 0 Loop time of 0.547828 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734191414 -388.735895091 -388.735895091 Force two-norm initial, final = 0.464351 9.75022e-12 Force max component initial, final = 0.332733 6.04412e-12 Final line search alpha, max atom move = 1 6.04412e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45782 | 0.45782 | 0.45782 | 0.0 | 83.57 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 4.05 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05011 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416141 -388.72416 -388.72416 104.58306 191.95696 29.603456 92.188764 -388.72416 0 1416200 -388.72454 -388.72454 -1.1236794 -0.64563691 -0.633117 -2.0922844 -388.72454 0 1416300 -388.72456 -388.72456 -0.096102554 0.12699817 -0.33326871 -0.082037124 -388.72456 0 1416400 -388.72456 -388.72456 -0.056345746 0.015480565 -0.16831796 -0.016199846 -388.72456 0 1416500 -388.72456 -388.72456 0.29824753 0.30111972 0.33974534 0.25387752 -388.72456 0 1416600 -388.72456 -388.72456 -0.0020352036 -0.0038538228 -0.00088188575 -0.0013699022 -388.72456 0 1416659 -388.72456 -388.72456 -0.00010656651 -7.6845725e-05 0.00066457149 -0.0009074253 -388.72456 0 Loop time of 0.304783 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724160301 -388.724558275 -388.724558275 Force two-norm initial, final = 0.261507 3.06055e-06 Force max component initial, final = 0.228924 1.08228e-06 Final line search alpha, max atom move = 1 1.08228e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25973 | 0.25973 | 0.25973 | 0.0 | 85.22 Neigh | 0.0070417 | 0.0070417 | 0.0070417 | 0.0 | 2.31 Comm | 0.0092244 | 0.0092244 | 0.0092244 | 0.0 | 3.03 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.13 Other | | 0.02831 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 1416659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416659 -388.72294 -388.72294 -24.192488 1.406592 -19.355729 -54.628328 -388.72294 0 1416700 -388.72296 -388.72296 3.4471983 8.5410594 3.5315195 -1.7309839 -388.72296 0 1416800 -388.72296 -388.72296 -0.06108984 -0.10523834 -0.0056931003 -0.072338076 -388.72296 0 1416900 -388.72296 -388.72296 0.00023150519 0.00078658919 0.0001861349 -0.00027820851 -388.72296 0 1417000 -388.72296 -388.72296 2.9925799e-06 -6.4584703e-05 -0.00011788133 0.00019144377 -388.72296 0 1417100 -388.72296 -388.72296 9.2029236e-10 1.3776153e-07 -1.1694378e-07 -1.8056879e-08 -388.72296 0 1417200 -388.72296 -388.72296 -4.4949888e-10 -5.7275214e-10 -1.5934557e-09 8.1771123e-10 -388.72296 0 1417205 -388.72296 -388.72296 -2.7490891e-09 -3.025627e-09 -1.9126681e-09 -3.3089722e-09 -388.72296 0 Loop time of 0.324803 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.722937755 -388.722962511 -388.722962511 Force two-norm initial, final = 0.0693881 6.91609e-12 Force max component initial, final = 0.0651635 3.94724e-12 Final line search alpha, max atom move = 1 3.94724e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27824 | 0.27824 | 0.27824 | 0.0 | 85.67 Neigh | 0.0053706 | 0.0053706 | 0.0053706 | 0.0 | 1.65 Comm | 0.0098987 | 0.0098987 | 0.0098987 | 0.0 | 3.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.13 Other | | 0.03077 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417205 -388.73075 -388.73075 -132.51745 -148.46414 -67.902543 -181.18568 -388.73075 0 1417300 -388.73141 -388.73141 13.727968 20.557479 11.211496 9.4149274 -388.73141 0 1417400 -388.73142 -388.73142 0.21098112 0.64149214 0.87603699 -0.88458575 -388.73142 0 1417500 -388.73142 -388.73142 0.8490859 0.42137357 -0.43179311 2.5576772 -388.73142 0 1417600 -388.73142 -388.73142 0.048956675 0.074311982 -0.0090939379 0.08165198 -388.73142 0 1417700 -388.73142 -388.73142 -0.02074791 -0.018898307 -0.027537398 -0.015808025 -388.73142 0 1417800 -388.73142 -388.73142 -7.0699914e-06 4.0527925e-05 -6.2993103e-06 -5.5438589e-05 -388.73142 0 1417830 -388.73142 -388.73142 -7.7227968e-06 -2.0728057e-05 -2.8456213e-06 4.0528786e-07 -388.73142 0 Loop time of 0.381734 on 1 procs for 625 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 = -388.730747572 -388.731417777 -388.731417777 Force two-norm initial, final = 0.295348 1.35562e-07 Force max component initial, final = 0.216115 2.9995e-08 Final line search alpha, max atom move = 1 2.9995e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31825 | 0.31825 | 0.31825 | 0.0 | 83.37 Neigh | 0.016528 | 0.016528 | 0.016528 | 0.0 | 4.33 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 3.10 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.12 Other | | 0.03457 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1417830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417830 -388.75498 -388.75498 -240.17008 -302.17932 -95.875504 -322.4554 -388.75498 0 1417900 -388.75708 -388.75708 -41.242965 -23.560662 -47.692525 -52.475708 -388.75708 0 1418000 -388.75713 -388.75713 0.058266239 -1.5403187 0.084974047 1.6301434 -388.75713 0 1418100 -388.75713 -388.75713 -0.81691702 -1.7822134 -0.34433867 -0.32419901 -388.75713 0 1418200 -388.75713 -388.75713 -1.7132929 -2.0786128 -1.7057502 -1.3555157 -388.75713 0 1418300 -388.75713 -388.75713 0.15941534 0.19489634 0.33524617 -0.051896499 -388.75713 0 1418382 -388.75713 -388.75713 0.0050095607 0.007438874 0.0028450169 0.0047447913 -388.75713 0 Loop time of 0.340935 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 = -388.754983222 -388.757129331 -388.757129331 Force two-norm initial, final = 0.549937 1.24572e-05 Force max component initial, final = 0.384498 8.86803e-06 Final line search alpha, max atom move = 1 8.86803e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27768 | 0.27768 | 0.27768 | 0.0 | 81.45 Neigh | 0.022055 | 0.022055 | 0.022055 | 0.0 | 6.47 Comm | 0.010856 | 0.010856 | 0.010856 | 0.0 | 3.18 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.02987 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418382 -388.79684 -388.79684 -210.13775 -180.13938 -91.536207 -358.73765 -388.79684 0 1418400 -388.7988 -388.7988 -9.5961467 -2.4392727 -10.438188 -15.910979 -388.7988 0 1418500 -388.79924 -388.79924 -1.7152919 3.1390438 -7.0344361 -1.2504835 -388.79924 0 1418600 -388.79927 -388.79927 -0.14250719 -0.1069986 -0.17551096 -0.14501199 -388.79927 0 1418700 -388.79927 -388.79927 -0.81445324 -0.28294798 -1.2404346 -0.91997715 -388.79927 0 1418800 -388.79927 -388.79927 -0.18195123 -0.26284822 -0.014791812 -0.26821366 -388.79927 0 1418900 -388.79927 -388.79927 0.034785114 0.048576741 0.015281776 0.040496826 -388.79927 0 1419000 -388.79927 -388.79927 0.00057987549 0.00060236752 0.00061688499 0.00052037397 -388.79927 0 1419052 -388.79927 -388.79927 1.1333109e-05 -4.5630958e-05 -2.350867e-06 8.1981153e-05 -388.79927 0 Loop time of 0.417359 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 = -388.796835119 -388.799269336 -388.799269336 Force two-norm initial, final = 0.50844 1.73751e-07 Force max component initial, final = 0.427551 9.77074e-08 Final line search alpha, max atom move = 1 9.77074e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34229 | 0.34229 | 0.34229 | 0.0 | 82.01 Neigh | 0.02394 | 0.02394 | 0.02394 | 0.0 | 5.74 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.13 Other | | 0.0372 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1419052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419052 -388.85082 -388.85082 -191.60045 -98.862607 -91.086352 -384.85239 -388.85082 0 1419100 -388.8534 -388.8534 -3.4900068 -9.5983483 2.2240663 -3.0957384 -388.8534 0 1419200 -388.85352 -388.85352 2.2843506 4.7769915 5.2092563 -3.1331961 -388.85352 0 1419300 -388.85352 -388.85352 -1.669038 -2.6998394 0.88395946 -3.191234 -388.85352 0 1419400 -388.85352 -388.85352 -0.90269382 -0.94257366 -0.25290894 -1.5125989 -388.85352 0 1419500 -388.85352 -388.85352 0.035384502 0.036415986 0.037839813 0.031897708 -388.85352 0 1419523 -388.85352 -388.85352 -0.070265212 -0.098098291 -0.073773335 -0.03892401 -388.85352 0 Loop time of 0.291297 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850818824 -388.85352382 -388.85352382 Force two-norm initial, final = 0.508938 0.000155381 Force max component initial, final = 0.458491 0.000116828 Final line search alpha, max atom move = 1 0.000116828 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23751 | 0.23751 | 0.23751 | 0.0 | 81.54 Neigh | 0.018661 | 0.018661 | 0.018661 | 0.0 | 6.41 Comm | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 3.18 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.13 Other | | 0.02541 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1419523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419523 -388.91434 -388.91434 -222.4361 -129.25157 -93.780942 -444.27579 -388.91434 0 1419600 -388.91793 -388.91793 -1.2869976 -2.1628097 -0.67829131 -1.0198917 -388.91793 0 1419700 -388.91797 -388.91797 0.87445728 1.5689424 0.83458447 0.21984494 -388.91797 0 1419800 -388.91797 -388.91797 0.65275385 1.2748761 0.81675604 -0.13337055 -388.91797 0 1419900 -388.91797 -388.91797 0.19493298 0.30695881 0.045849963 0.23199016 -388.91797 0 1420000 -388.91797 -388.91797 -0.013767504 0.14535322 -0.050427825 -0.13622791 -388.91797 0 1420100 -388.91797 -388.91797 -0.0014467581 0.00035485817 -0.0016494246 -0.0030457078 -388.91797 0 1420154 -388.91797 -388.91797 -8.3509399e-05 -8.9254183e-05 -6.466522e-05 -9.6608793e-05 -388.91797 0 Loop time of 0.401677 on 1 procs for 631 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 = -388.914341044 -388.917967992 -388.917967992 Force two-norm initial, final = 0.590818 1.86509e-07 Force max component initial, final = 0.529097 1.15053e-07 Final line search alpha, max atom move = 1 1.15053e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3236 | 0.3236 | 0.3236 | 0.0 | 80.56 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 4.62 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 3.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.04661 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1420154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420154 -388.9915 -388.9915 -318.70213 -289.12054 -125.25473 -541.73113 -388.9915 0 1420200 -388.99639 -388.99639 -23.2732 -20.865693 -20.436007 -28.517898 -388.99639 0 1420300 -388.9966 -388.9966 1.7104692 -0.62135326 4.156021 1.5967399 -388.9966 0 1420400 -388.9966 -388.9966 0.26003915 -0.12201584 0.58405107 0.31808221 -388.9966 0 1420500 -388.9966 -388.9966 0.14092447 0.14361381 0.27570286 0.0034567484 -388.9966 0 1420600 -388.9966 -388.9966 0.10453204 0.13656204 0.11025012 0.066783971 -388.9966 0 1420700 -388.9966 -388.9966 0.1313391 -0.096890569 0.39618278 0.094725092 -388.9966 0 1420800 -388.9966 -388.9966 0.14282588 0.1549191 0.089149536 0.18440899 -388.9966 0 1420900 -388.9966 -388.9966 0.0022574897 0.0068929102 -0.0055961575 0.0054757166 -388.9966 0 1421000 -388.9966 -388.9966 0.002100389 0.0021855732 0.0024898903 0.0016257036 -388.9966 0 1421100 -388.9966 -388.9966 0.00019640533 0.00016274805 0.00021403136 0.00021243657 -388.9966 0 1421153 -388.9966 -388.9966 -0.00015566864 -0.00018350425 4.1655388e-05 -0.00032515705 -388.9966 0 Loop time of 0.605983 on 1 procs for 999 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991495171 -388.996601428 -388.996601428 Force two-norm initial, final = 0.779153 4.47859e-07 Force max component initial, final = 0.644889 3.87029e-07 Final line search alpha, max atom move = 1 3.87029e-07 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50791 | 0.50791 | 0.50791 | 0.0 | 83.82 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 3.98 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 3.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.05438 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1421153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421153 -389.08142 -389.08142 -328.47209 -203.48345 -83.570358 -698.36246 -389.08142 0 1421200 -389.08821 -389.08821 77.162115 93.718331 175.97182 -38.203806 -389.08821 0 1421300 -389.08866 -389.08866 -1.0853173 -8.2845563 3.0517694 1.9768351 -389.08866 0 1421400 -389.08868 -389.08868 -1.0046748 -1.2879648 -0.98749867 -0.73856104 -389.08868 0 1421500 -389.08868 -389.08868 -0.012163954 0.13918238 -0.056901307 -0.11877293 -389.08868 0 1421600 -389.08868 -389.08868 -0.011361986 -0.0092083626 -0.013670626 -0.01120697 -389.08868 0 1421700 -389.08868 -389.08868 1.0166864e-06 -6.8374871e-05 5.2723175e-05 1.8701756e-05 -389.08868 0 1421800 -389.08868 -389.08868 5.6598661e-07 2.5589544e-07 6.3621018e-07 8.0585422e-07 -389.08868 0 1421900 -389.08868 -389.08868 1.7522409e-06 1.7342593e-06 2.1429398e-06 1.3795237e-06 -389.08868 0 1421950 -389.08868 -389.08868 5.129907e-09 2.3212006e-09 2.6512034e-09 1.0417317e-08 -389.08868 0 Loop time of 0.494519 on 1 procs for 797 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 = -389.081420131 -389.088680372 -389.088680372 Force two-norm initial, final = 0.903692 1.75168e-11 Force max component initial, final = 0.830915 1.23965e-11 Final line search alpha, max atom move = 1 1.23965e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40612 | 0.40612 | 0.40612 | 0.0 | 82.12 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 5.66 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 3.18 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.04391 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1421950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421950 -389.18394 -389.18394 -291.28402 -95.328399 -43.400472 -735.12318 -389.18394 0 1422000 -389.19039 -389.19039 -1.3550351 -12.466593 -9.9383938 18.339881 -389.19039 0 1422100 -389.19089 -389.19089 0.52622349 -0.75366411 0.50132734 1.8310072 -389.19089 0 1422200 -389.19089 -389.19089 0.21046163 -0.11970528 -0.099586757 0.85067693 -389.19089 0 1422300 -389.19089 -389.19089 0.024464068 -0.22788415 0.10308643 0.19818993 -389.19089 0 1422400 -389.19089 -389.19089 -0.0025261126 0.001754907 -0.0095665239 0.0002332792 -389.19089 0 1422500 -389.19089 -389.19089 2.5556019e-06 7.252601e-05 3.0506644e-05 -9.5365849e-05 -389.19089 0 1422597 -389.19089 -389.19089 2.5037461e-06 2.8354682e-06 3.4515991e-06 1.2241711e-06 -389.19089 0 Loop time of 0.408727 on 1 procs for 647 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 = -389.183940807 -389.19089151 -389.19089151 Force two-norm initial, final = 0.917717 5.51364e-09 Force max component initial, final = 0.874085 4.10138e-09 Final line search alpha, max atom move = 1 4.10138e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32347 | 0.32347 | 0.32347 | 0.0 | 79.14 Neigh | 0.035582 | 0.035582 | 0.035582 | 0.0 | 8.71 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 3.32 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.11 Other | | 0.03554 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422597 -389.28595 -389.28595 -232.47763 -50.612427 -15.2828 -631.53767 -389.28595 0 1422600 -389.28646 -389.28646 198.42584 55.215027 25.930004 514.1325 -389.28646 0 1422700 -389.29148 -389.29148 0.26121877 2.8017638 -2.1437512 0.12564362 -389.29148 0 1422800 -389.2915 -389.2915 -0.68142853 -1.44224 -0.080145385 -0.5219002 -389.2915 0 1422900 -389.2915 -389.2915 -0.49411891 -0.58153424 0.025120984 -0.92594349 -389.2915 0 1423000 -389.2915 -389.2915 -0.23290728 -0.28094131 -0.21276292 -0.20501761 -389.2915 0 1423100 -389.2915 -389.2915 -0.46727126 -0.24262496 -0.60056509 -0.55862373 -389.2915 0 1423200 -389.2915 -389.2915 -0.0017950742 0.00083410108 -0.0078088866 0.0015895628 -389.2915 0 1423300 -389.2915 -389.2915 -0.010598824 -0.011367501 -0.0044627833 -0.015966189 -389.2915 0 1423400 -389.2915 -389.2915 -0.00015102046 0.00072312281 -0.00041082344 -0.00076536075 -389.2915 0 1423500 -389.2915 -389.2915 -3.5840177e-07 2.8353084e-06 -2.0197299e-06 -1.8907838e-06 -389.2915 0 1423600 -389.2915 -389.2915 5.812453e-08 6.9304274e-08 1.176135e-08 9.3307965e-08 -389.2915 0 1423601 -389.2915 -389.2915 -1.7575419e-08 -9.5246527e-09 -5.2928597e-08 9.7269932e-09 -389.2915 0 Loop time of 0.61434 on 1 procs for 1004 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285951848 -389.291503291 -389.291503291 Force two-norm initial, final = 0.791725 6.88338e-11 Force max component initial, final = 0.750539 6.28732e-11 Final line search alpha, max atom move = 1 6.28732e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51058 | 0.51058 | 0.51058 | 0.0 | 83.11 Neigh | 0.027019 | 0.027019 | 0.027019 | 0.0 | 4.40 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 3.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.13 Other | | 0.05632 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 92 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 : 1423601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423601 -389.37422 -389.37422 -233.39415 -120.39765 -76.003555 -503.78125 -389.37422 0 1423700 -389.37831 -389.37831 -8.35316 -18.862224 1.4693351 -7.6665914 -389.37831 0 1423800 -389.37835 -389.37835 -1.0557686 -1.1427088 -0.98285201 -1.0417451 -389.37835 0 1423900 -389.37835 -389.37835 0.071187102 -0.076561807 -0.06967011 0.35979322 -389.37835 0 1424000 -389.37835 -389.37835 0.0171775 0.024776875 -0.0079632627 0.034718889 -389.37835 0 1424079 -389.37835 -389.37835 -0.0014958603 -0.0017223428 -0.0013740429 -0.001391195 -389.37835 0 Loop time of 0.307288 on 1 procs for 478 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 = -389.374216035 -389.378349393 -389.378349393 Force two-norm initial, final = 0.661139 3.20467e-06 Force max component initial, final = 0.598492 2.04532e-06 Final line search alpha, max atom move = 1 2.04532e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24372 | 0.24372 | 0.24372 | 0.0 | 79.31 Neigh | 0.026269 | 0.026269 | 0.026269 | 0.0 | 8.55 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 3.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.12 Other | | 0.02664 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 94 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 : 1424079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424079 -389.43839 -389.43839 -164.60753 -95.326399 -71.190108 -327.30608 -389.43839 0 1424100 -389.44051 -389.44051 -4.9153733 -9.3425585 -8.3704183 2.9668569 -389.44051 0 1424200 -389.44069 -389.44069 -6.24501 -6.2876584 -7.6393095 -4.8080621 -389.44069 0 1424300 -389.4407 -389.4407 -0.072022134 -0.068753845 -0.031237878 -0.11607468 -389.4407 0 1424400 -389.4407 -389.4407 0.060539427 0.075122336 0.082610594 0.023885352 -389.4407 0 1424500 -389.4407 -389.4407 0.00025091896 0.00015638605 0.00028068618 0.00031568466 -389.4407 0 1424600 -389.4407 -389.4407 1.5611164e-05 0.00012599829 6.3347609e-05 -0.00014251241 -389.4407 0 1424700 -389.4407 -389.4407 -5.1537742e-07 -4.4616672e-07 -4.1796401e-07 -6.8200152e-07 -389.4407 0 1424796 -389.4407 -389.4407 -2.3848646e-08 -2.5097128e-08 -2.122684e-08 -2.5221971e-08 -389.4407 0 Loop time of 0.438618 on 1 procs for 717 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 = -389.438391152 -389.440697473 -389.440697473 Force two-norm initial, final = 0.44714 5.71264e-11 Force max component initial, final = 0.388718 2.99564e-11 Final line search alpha, max atom move = 1 2.99564e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35811 | 0.35811 | 0.35811 | 0.0 | 81.64 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 6.13 Comm | 0.014037 | 0.014037 | 0.014037 | 0.0 | 3.20 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.13 Other | | 0.0389 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1424796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424796 -389.47201 -389.47201 -25.529792 31.542947 -18.020372 -90.111951 -389.47201 0 1424800 -389.4724 -389.4724 50.452855 89.398112 72.274858 -10.314404 -389.4724 0 1424900 -389.47247 -389.47247 0.57622355 -0.61154602 1.5591667 0.78104993 -389.47247 0 1425000 -389.47247 -389.47247 0.3893321 0.10333494 0.40527179 0.65938957 -389.47247 0 1425100 -389.47247 -389.47247 0.51858421 1.1160372 0.4738586 -0.034143175 -389.47247 0 1425200 -389.47247 -389.47247 0.1403394 0.27674807 0.19155585 -0.047285715 -389.47247 0 1425300 -389.47247 -389.47247 0.0088122325 0.029995678 -0.016704724 0.013145744 -389.47247 0 1425340 -389.47247 -389.47247 0.0047319477 0.01341826 -0.011137116 0.011914699 -389.47247 0 Loop time of 0.327502 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47200934 -389.47246974 -389.47246974 Force two-norm initial, final = 0.142586 2.52253e-05 Force max component initial, final = 0.106994 1.59302e-05 Final line search alpha, max atom move = 1 1.59302e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27657 | 0.27657 | 0.27657 | 0.0 | 84.45 Neigh | 0.010034 | 0.010034 | 0.010034 | 0.0 | 3.06 Comm | 0.010057 | 0.010057 | 0.010057 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.13 Other | | 0.0303 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1425340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425340 -389.46962 -389.46962 -26.397142 25.247442 -30.05011 -74.388758 -389.46962 0 1425400 -389.4697 -389.4697 -0.61946635 -0.92923889 -0.59687871 -0.33228144 -389.4697 0 1425500 -389.4697 -389.4697 -0.52260689 -1.1694435 -0.37361749 -0.024759722 -389.4697 0 1425600 -389.4697 -389.4697 -0.27089436 0.014931234 -0.39663104 -0.43098328 -389.4697 0 1425700 -389.4697 -389.4697 0.0061051264 0.054152751 -0.0046652063 -0.031172166 -389.4697 0 1425800 -389.4697 -389.4697 0.0033296034 0.0027054547 0.0074114641 -0.00012810856 -389.4697 0 1425900 -389.4697 -389.4697 -0.00010665383 -0.00028558371 -7.2652382e-05 3.8274589e-05 -389.4697 0 1426000 -389.4697 -389.4697 -6.3250382e-05 -5.3566034e-05 -6.805768e-05 -6.8127433e-05 -389.4697 0 1426100 -389.4697 -389.4697 -7.0942478e-07 -7.030455e-07 -7.1313005e-07 -7.1209878e-07 -389.4697 0 1426200 -389.4697 -389.4697 3.5021074e-09 9.4961587e-09 -2.609189e-10 1.2710825e-09 -389.4697 0 1426229 -389.4697 -389.4697 -2.159753e-08 -4.7922083e-08 -7.4448735e-09 -9.4256339e-09 -389.4697 0 Loop time of 0.523638 on 1 procs for 889 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 = -389.469622338 -389.469703306 -389.469703306 Force two-norm initial, final = 0.105358 6.82161e-11 Force max component initial, final = 0.088323 5.68927e-11 Final line search alpha, max atom move = 1 5.68927e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45318 | 0.45318 | 0.45318 | 0.0 | 86.54 Neigh | 0.0061536 | 0.0061536 | 0.0061536 | 0.0 | 1.18 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 2.93 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.13 Other | | 0.04815 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426229 -389.4348 -389.4348 42.010362 77.111086 -81.114843 130.03484 -389.4348 0 1426300 -389.43576 -389.43576 -1.2085481 -2.63551 -0.93685382 -0.053280387 -389.43576 0 1426400 -389.43576 -389.43576 -1.6872929 -0.6375758 -2.1955216 -2.2287814 -389.43576 0 1426500 -389.43576 -389.43576 -0.92216294 -0.20077602 -1.9321139 -0.63359887 -389.43576 0 1426600 -389.43577 -389.43577 1.074648 0.73800399 0.92419079 1.5617491 -389.43577 0 1426700 -389.43577 -389.43577 -0.031183236 -0.036707247 -0.027907283 -0.028935178 -389.43577 0 1426800 -389.43577 -389.43577 -0.0014240728 -0.0035241911 0.00070587819 -0.0014539054 -389.43577 0 1426900 -389.43577 -389.43577 -1.8774602e-05 0.00019874475 0.00025990385 -0.00051497241 -389.43577 0 1427000 -389.43577 -389.43577 -1.5815833e-07 1.3076306e-07 -5.6021146e-08 -5.492169e-07 -389.43577 0 1427100 -389.43577 -389.43577 -3.5393101e-08 -1.2084638e-07 -5.0922027e-08 6.5589099e-08 -389.43577 0 1427172 -389.43577 -389.43577 2.7282144e-09 2.1917229e-09 2.8655943e-09 3.1273259e-09 -389.43577 0 Loop time of 0.562457 on 1 procs for 943 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434798765 -389.435765317 -389.435765317 Force two-norm initial, final = 0.240344 1.06324e-11 Force max component initial, final = 0.154386 3.7128e-12 Final line search alpha, max atom move = 1 3.7128e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4834 | 0.4834 | 0.4834 | 0.0 | 85.94 Neigh | 0.0085747 | 0.0085747 | 0.0085747 | 0.0 | 1.52 Comm | 0.016946 | 0.016946 | 0.016946 | 0.0 | 3.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.13 Other | | 0.05267 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 1427172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427172 -389.37356 -389.37356 127.63567 68.600296 -9.5966654 323.90337 -389.37356 0 1427200 -389.37571 -389.37571 6.6492486 -13.340826 22.906875 10.381697 -389.37571 0 1427300 -389.37581 -389.37581 -0.19260914 0.084293952 0.023474771 -0.68559615 -389.37581 0 1427400 -389.37582 -389.37582 0.027926059 -0.22687352 0.064472492 0.2461792 -389.37582 0 1427500 -389.37582 -389.37582 -0.0083618696 -0.011012895 0.019040793 -0.033113506 -389.37582 0 1427600 -389.37582 -389.37582 -4.5628479e-05 -0.0023413553 0.0010812418 0.001123228 -389.37582 0 1427700 -389.37582 -389.37582 0.0011492832 0.00300367 -0.0023321664 0.002776346 -389.37582 0 1427800 -389.37582 -389.37582 3.3697842e-07 -1.0524013e-06 3.4758679e-07 1.7157498e-06 -389.37582 0 1427900 -389.37582 -389.37582 5.1221015e-07 4.2683678e-07 5.9286732e-07 5.1692634e-07 -389.37582 0 1428000 -389.37582 -389.37582 -1.8672399e-09 -9.9498591e-09 -9.1445059e-10 5.26259e-09 -389.37582 0 1428100 -389.37582 -389.37582 -1.2458413e-10 -4.0442808e-10 -5.1579538e-10 5.4647105e-10 -389.37582 0 1428119 -389.37582 -389.37582 2.1789797e-09 -7.3990308e-10 3.2071212e-09 4.0697211e-09 -389.37582 0 Loop time of 0.561249 on 1 procs for 947 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 = -389.373562717 -389.375818796 -389.375818796 Force two-norm initial, final = 0.435198 6.8256e-12 Force max component initial, final = 0.384585 4.83175e-12 Final line search alpha, max atom move = 1 4.83175e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48012 | 0.48012 | 0.48012 | 0.0 | 85.55 Neigh | 0.0097315 | 0.0097315 | 0.0097315 | 0.0 | 1.73 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 3.07 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.13 Other | | 0.05332 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 1428119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428119 -389.29429 -389.29429 176.6279 35.990356 41.877773 452.01558 -389.29429 0 1428200 -389.29758 -389.29758 -2.0272922 -2.115926 -0.26959325 -3.6963573 -389.29758 0 1428300 -389.29763 -389.29763 0.17845328 0.98663509 -1.1433458 0.69207056 -389.29763 0 1428400 -389.29763 -389.29763 -0.2525954 -0.42445848 -0.020705031 -0.31262269 -389.29763 0 1428500 -389.29763 -389.29763 0.012106445 0.057101743 0.03532347 -0.056105879 -389.29763 0 1428600 -389.29763 -389.29763 -0.017125991 -0.01495599 0.0097482619 -0.046170246 -389.29763 0 1428700 -389.29763 -389.29763 -3.12701e-05 -1.6335932e-05 -3.1803043e-05 -4.5671325e-05 -389.29763 0 1428724 -389.29763 -389.29763 -1.8918758e-06 7.810436e-06 -3.4966772e-06 -9.9893862e-06 -389.29763 0 Loop time of 0.379194 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294294801 -389.297627635 -389.297627635 Force two-norm initial, final = 0.584009 4.68493e-08 Force max component initial, final = 0.536795 1.18616e-08 Final line search alpha, max atom move = 1 1.18616e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30998 | 0.30998 | 0.30998 | 0.0 | 81.75 Neigh | 0.022394 | 0.022394 | 0.022394 | 0.0 | 5.91 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 3.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03405 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1428724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428724 -389.20595 -389.20595 222.75338 42.839551 80.605076 544.8155 -389.20595 0 1428800 -389.21007 -389.21007 3.6190214 0.71951952 -21.283706 31.421251 -389.21007 0 1428900 -389.21015 -389.21015 -2.5864491 -1.0083027 -4.6251068 -2.1259378 -389.21015 0 1429000 -389.21015 -389.21015 -0.28969484 -0.025468472 -0.46065537 -0.38296069 -389.21015 0 1429100 -389.21015 -389.21015 0.16073075 0.109657 0.18786284 0.1846724 -389.21015 0 1429200 -389.21015 -389.21015 -0.0569253 -0.049862579 -0.042504916 -0.078408406 -389.21015 0 1429300 -389.21015 -389.21015 0.00088008491 -0.0034903406 -0.01126925 0.017399845 -389.21015 0 1429400 -389.21015 -389.21015 0.002716795 0.0028673368 0.0030138659 0.0022691823 -389.21015 0 1429500 -389.21015 -389.21015 0.00021134378 0.00051096417 0.00071733819 -0.00059427102 -389.21015 0 1429600 -389.21015 -389.21015 4.4675834e-07 4.7467519e-07 4.5258582e-07 4.1301402e-07 -389.21015 0 1429700 -389.21015 -389.21015 -7.2472247e-08 -8.6622445e-08 -6.1329948e-08 -6.9464347e-08 -389.21015 0 1429800 -389.21015 -389.21015 2.3110832e-09 7.0901236e-09 1.7465207e-09 -1.9033948e-09 -389.21015 0 1429829 -389.21015 -389.21015 -1.666943e-09 -7.8031784e-10 -1.4340806e-09 -2.7864307e-09 -389.21015 0 Loop time of 0.67133 on 1 procs for 1105 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205950421 -389.210147342 -389.210147342 Force two-norm initial, final = 0.698871 4.47987e-12 Force max component initial, final = 0.647166 3.30952e-12 Final line search alpha, max atom move = 1 3.30952e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55778 | 0.55778 | 0.55778 | 0.0 | 83.09 Neigh | 0.030678 | 0.030678 | 0.030678 | 0.0 | 4.57 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.15 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.13 Other | | 0.06072 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1429829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429829 -389.11782 -389.11782 248.42668 77.194885 99.598166 568.48699 -389.11782 0 1429900 -389.12209 -389.12209 -7.6444188 -36.292362 -0.24862383 13.607729 -389.12209 0 1430000 -389.12218 -389.12218 0.21381131 1.097589 0.43248573 -0.88864076 -389.12218 0 1430100 -389.12218 -389.12218 -0.32073938 -0.012955522 -0.78624391 -0.1630187 -389.12218 0 1430200 -389.12218 -389.12218 0.93018677 0.42498656 0.68518792 1.6803858 -389.12218 0 1430300 -389.12218 -389.12218 0.14614712 0.1539679 0.024579958 0.2598935 -389.12218 0 1430400 -389.12218 -389.12218 0.051315742 0.025400505 0.072203116 0.056343603 -389.12218 0 1430497 -389.12218 -389.12218 -0.0051052781 -0.00027729805 -0.0074488691 -0.0075896671 -389.12218 0 Loop time of 0.419356 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117818045 -389.122177606 -389.122177606 Force two-norm initial, final = 0.731384 2.39273e-05 Force max component initial, final = 0.675508 9.0178e-06 Final line search alpha, max atom move = 1 9.0178e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34494 | 0.34494 | 0.34494 | 0.0 | 82.25 Neigh | 0.022729 | 0.022729 | 0.022729 | 0.0 | 5.42 Comm | 0.013399 | 0.013399 | 0.013399 | 0.0 | 3.20 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.12 Other | | 0.03768 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1430497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430497 -389.18423 -389.18423 -164.98927 -15.433454 -117.51312 -362.02124 -389.18423 0 1430500 -389.18441 -389.18441 172.43915 35.979394 134.61703 346.72103 -389.18441 0 1430600 -389.18622 -389.18622 -0.48744866 1.2596792 -0.28080561 -2.4412196 -389.18622 0 1430700 -389.18622 -389.18622 -0.2298485 2.0424659 -2.3745538 -0.35745753 -389.18622 0 1430800 -389.18622 -389.18622 -0.018437698 -0.012500828 -0.028857952 -0.013954315 -389.18622 0 1430900 -389.18622 -389.18622 0.0010428118 0.0044410875 -0.002361768 0.0010491158 -389.18622 0 1431000 -389.18622 -389.18622 -3.4177347e-05 -3.8814936e-06 -2.8576827e-05 -7.007372e-05 -389.18622 0 1431100 -389.18622 -389.18622 2.3951983e-06 -1.0593221e-05 9.223124e-06 8.5556917e-06 -389.18622 0 1431174 -389.18622 -389.18622 7.3478463e-08 8.1227405e-07 1.1398837e-07 -7.0582703e-07 -389.18622 0 Loop time of 0.409347 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18422765 -389.186224997 -389.186224997 Force two-norm initial, final = 0.476211 1.32004e-09 Force max component initial, final = 0.430343 9.65205e-10 Final line search alpha, max atom move = 1 9.65205e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34262 | 0.34262 | 0.34262 | 0.0 | 83.70 Neigh | 0.01681 | 0.01681 | 0.01681 | 0.0 | 4.11 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 3.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03666 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1431174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431174 -389.1065 -389.1065 222.25192 80.174301 94.761696 491.81977 -389.1065 0 1431200 -389.1094 -389.1094 18.92305 23.875007 -1.7874698 34.681612 -389.1094 0 1431300 -389.10971 -389.10971 0.61028353 0.37662891 0.38998417 1.0642375 -389.10971 0 1431400 -389.10971 -389.10971 0.72152111 1.2220714 0.98123537 -0.038743434 -389.10971 0 1431500 -389.10971 -389.10971 -0.058315127 -0.081048611 -0.11585 0.021953226 -389.10971 0 1431600 -389.10971 -389.10971 -0.033856792 0.019560562 -0.049504528 -0.07162641 -389.10971 0 1431700 -389.10971 -389.10971 -0.0092590661 -0.0091709994 -0.011092411 -0.0075137876 -389.10971 0 1431800 -389.10971 -389.10971 -0.0039073543 -0.0069380935 -0.0066864692 0.0019024998 -389.10971 0 1431900 -389.10971 -389.10971 7.8760936e-07 -1.2989347e-05 1.5978832e-05 -6.2665707e-07 -389.10971 0 1432000 -389.10971 -389.10971 2.8737921e-06 3.8384014e-06 3.4708738e-06 1.3121011e-06 -389.10971 0 1432100 -389.10971 -389.10971 -8.8967659e-10 -1.6250542e-08 1.6819314e-08 -3.237802e-09 -389.10971 0 1432128 -389.10971 -389.10971 -9.4943819e-09 -1.5822473e-08 -1.7076276e-08 4.4156032e-09 -389.10971 0 Loop time of 0.584133 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106503485 -389.109713765 -389.109713765 Force two-norm initial, final = 0.635135 2.88578e-11 Force max component initial, final = 0.584472 2.03016e-11 Final line search alpha, max atom move = 1 2.03016e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48716 | 0.48716 | 0.48716 | 0.0 | 83.40 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 4.33 Comm | 0.018167 | 0.018167 | 0.018167 | 0.0 | 3.11 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.12 Other | | 0.0526 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432128 -389.04248 -389.04248 220.05108 124.16858 82.540574 453.44407 -389.04248 0 1432200 -389.04512 -389.04512 3.8351861 4.1774329 8.7088111 -1.3806857 -389.04512 0 1432300 -389.0452 -389.0452 -0.12221642 -0.10615875 -0.45770878 0.19721826 -389.0452 0 1432400 -389.0452 -389.0452 -0.72168667 -0.69394223 -0.87035903 -0.60075874 -389.0452 0 1432500 -389.0452 -389.0452 0.00017842951 0.00094073928 -0.00077734784 0.00037189709 -389.0452 0 1432600 -389.0452 -389.0452 -8.0989431e-05 -5.4459703e-05 -9.6275173e-05 -9.2233417e-05 -389.0452 0 1432700 -389.0452 -389.0452 -8.6074707e-08 3.1186304e-07 -2.3545272e-07 -3.3463444e-07 -389.0452 0 1432800 -389.0452 -389.0452 1.3576947e-09 -1.8209622e-09 9.3248399e-09 -3.4307935e-09 -389.0452 0 1432900 -389.0452 -389.0452 -1.5127286e-08 6.3979884e-08 -7.6237846e-08 -3.3123896e-08 -389.0452 0 1432970 -389.0452 -389.0452 2.2372709e-09 2.1501097e-10 5.544437e-09 9.5236482e-10 -389.0452 0 Loop time of 0.514395 on 1 procs for 842 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 = -389.042481663 -389.045200266 -389.045200266 Force two-norm initial, final = 0.59329 6.7793e-12 Force max component initial, final = 0.539058 6.59454e-12 Final line search alpha, max atom move = 1 6.59454e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42494 | 0.42494 | 0.42494 | 0.0 | 82.61 Neigh | 0.026538 | 0.026538 | 0.026538 | 0.0 | 5.16 Comm | 0.01619 | 0.01619 | 0.01619 | 0.0 | 3.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.04589 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432970 -388.99296 -388.99296 99.543597 -53.641366 23.095643 329.17652 -388.99296 0 1433000 -388.99421 -388.99421 -22.568575 -23.128361 -26.609547 -17.967818 -388.99421 0 1433100 -388.99437 -388.99437 5.9004341 8.9806675 8.6584387 0.062196098 -388.99437 0 1433200 -388.99437 -388.99437 -0.44183737 -1.0004104 -0.065746973 -0.25935477 -388.99437 0 1433300 -388.99437 -388.99437 -0.97195755 -0.62446613 -2.1509436 -0.14046293 -388.99437 0 1433400 -388.99437 -388.99437 -0.25461399 -0.22364052 -0.29529039 -0.24491107 -388.99437 0 1433500 -388.99437 -388.99437 -0.012627996 -0.020398033 -0.013710091 -0.0037758625 -388.99437 0 1433561 -388.99437 -388.99437 -0.016626722 -0.019419843 -0.018690951 -0.011769371 -388.99437 0 Loop time of 0.371626 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 = -388.992961697 -388.994371315 -388.994371315 Force two-norm initial, final = 0.414936 3.52611e-05 Force max component initial, final = 0.391478 2.31026e-05 Final line search alpha, max atom move = 1 2.31026e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30473 | 0.30473 | 0.30473 | 0.0 | 82.00 Neigh | 0.021393 | 0.021393 | 0.021393 | 0.0 | 5.76 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.17 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03316 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1433561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433561 -388.95435 -388.95435 97.728733 8.3191571 2.5320284 282.33501 -388.95435 0 1433600 -388.95529 -388.95529 3.0493834 3.0439925 3.4831767 2.620981 -388.95529 0 1433700 -388.95535 -388.95535 -0.25878342 1.22824 -0.70152901 -1.3030613 -388.95535 0 1433800 -388.95536 -388.95536 0.01538325 -0.033539348 0.28339762 -0.20370852 -388.95536 0 1433900 -388.95536 -388.95536 0.10757878 0.11107431 0.11375647 0.09790557 -388.95536 0 1434000 -388.95536 -388.95536 -4.559914e-05 -0.0002118751 -0.00014050785 0.00021558553 -388.95536 0 1434100 -388.95536 -388.95536 1.4368112e-05 0.0001108599 -0.00025607876 0.0001883232 -388.95536 0 1434200 -388.95536 -388.95536 4.0249052e-06 3.8348392e-06 7.4789808e-06 7.6089573e-07 -388.95536 0 1434300 -388.95536 -388.95536 2.8994381e-07 6.1675859e-08 3.4012086e-07 4.680347e-07 -388.95536 0 1434400 -388.95536 -388.95536 6.9020703e-09 -5.3128327e-09 4.7389675e-08 -2.1370632e-08 -388.95536 0 1434422 -388.95536 -388.95536 3.6890801e-09 1.2943742e-09 1.0996054e-08 -1.223188e-09 -388.95536 0 Loop time of 0.525107 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954353953 -388.955357972 -388.955357972 Force two-norm initial, final = 0.348855 1.60203e-11 Force max component initial, final = 0.335844 1.30844e-11 Final line search alpha, max atom move = 1 1.30844e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43733 | 0.43733 | 0.43733 | 0.0 | 83.28 Neigh | 0.023501 | 0.023501 | 0.023501 | 0.0 | 4.48 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 3.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.13 Other | | 0.04718 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1434422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434422 -388.93046 -388.93046 166.22506 184.88315 18.010106 295.78192 -388.93046 0 1434500 -388.93149 -388.93149 2.9566205 5.5127456 -0.26262288 3.6197388 -388.93149 0 1434600 -388.93153 -388.93153 0.12185978 0.5719447 -0.10998279 -0.096382578 -388.93153 0 1434700 -388.93153 -388.93153 0.275668 0.40540614 0.51678147 -0.095183619 -388.93153 0 1434800 -388.93153 -388.93153 0.052708161 -0.03269697 0.073555341 0.11726611 -388.93153 0 1434882 -388.93153 -388.93153 2.4664702e-05 0.0014971584 -0.011031671 0.0096085068 -388.93153 0 Loop time of 0.285802 on 1 procs for 460 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 = -388.93046056 -388.931532218 -388.931532218 Force two-norm initial, final = 0.42407 2.31428e-05 Force max component initial, final = 0.351916 1.31322e-05 Final line search alpha, max atom move = 1 1.31322e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23312 | 0.23312 | 0.23312 | 0.0 | 81.57 Neigh | 0.017667 | 0.017667 | 0.017667 | 0.0 | 6.18 Comm | 0.0093136 | 0.0093136 | 0.0093136 | 0.0 | 3.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.13 Other | | 0.02528 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1434882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434882 -388.9241 -388.9241 123.01028 121.3628 20.688814 226.97923 -388.9241 0 1434900 -388.92443 -388.92443 28.11147 31.185079 42.938622 10.210708 -388.92443 0 1435000 -388.92462 -388.92462 -0.32921984 -0.72029919 -0.4704266 0.20306627 -388.92462 0 1435100 -388.92462 -388.92462 0.069726652 0.082599339 0.043740726 0.082839891 -388.92462 0 1435200 -388.92462 -388.92462 0.015904697 0.0016673654 0.021019005 0.02502772 -388.92462 0 1435300 -388.92462 -388.92462 -0.055076739 0.046930578 -0.11095609 -0.1012047 -388.92462 0 1435400 -388.92462 -388.92462 -0.0004034194 -0.0021204241 0.00047595455 0.0004342114 -388.92462 0 1435500 -388.92462 -388.92462 0.00010440308 9.9097075e-05 0.00013738934 7.6722818e-05 -388.92462 0 1435588 -388.92462 -388.92462 2.3418429e-09 2.7254804e-07 -6.9280981e-08 -1.9624153e-07 -388.92462 0 Loop time of 0.440393 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.924104594 -388.924623342 -388.924623342 Force two-norm initial, final = 0.310664 3.04267e-09 Force max component initial, final = 0.270149 6.18552e-10 Final line search alpha, max atom move = 0.5 3.09276e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36461 | 0.36461 | 0.36461 | 0.0 | 82.79 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 4.92 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 3.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.03955 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1435588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435588 -388.92877 -388.92877 -38.434253 -59.924515 -13.242071 -42.136173 -388.92877 0 1435600 -388.92881 -388.92881 1.75153 1.9365818 1.6499986 1.6680097 -388.92881 0 1435700 -388.92882 -388.92882 -0.0016314942 0.0036028864 0.019847875 -0.028345244 -388.92882 0 1435800 -388.92882 -388.92882 0.2005032 0.27954299 0.22502692 0.09693969 -388.92882 0 1435900 -388.92882 -388.92882 -0.013366332 -0.026799821 -0.017584978 0.0042858029 -388.92882 0 1436000 -388.92882 -388.92882 -1.2812728e-05 0.0001024028 0.00014977485 -0.00029061583 -388.92882 0 1436100 -388.92882 -388.92882 -7.3687854e-08 -8.8408865e-07 -6.2926353e-07 1.2922886e-06 -388.92882 0 1436200 -388.92882 -388.92882 -1.0476455e-08 -1.2785889e-08 -1.0543112e-08 -8.1003639e-09 -388.92882 0 1436256 -388.92882 -388.92882 -1.0291871e-08 -6.4016937e-09 -1.1125186e-08 -1.3348733e-08 -388.92882 0 Loop time of 0.386391 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 = -388.928766903 -388.928817865 -388.928817865 Force two-norm initial, final = 0.0917391 2.27882e-11 Force max component initial, final = 0.0713406 1.5891e-11 Final line search alpha, max atom move = 1 1.5891e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33803 | 0.33803 | 0.33803 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011476 | 0.011476 | 0.011476 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.13 Other | | 0.03629 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 1436256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436256 -388.9465 -388.9465 -153.1925 -207.55811 -28.891049 -223.12833 -388.9465 0 1436300 -388.94712 -388.94712 19.410024 29.630106 15.68346 12.916507 -388.94712 0 1436400 -388.94715 -388.94715 -0.057460128 -0.10680228 -0.034727767 -0.030850335 -388.94715 0 1436500 -388.94715 -388.94715 0.012575705 -0.022440169 0.038115752 0.02205153 -388.94715 0 1436577 -388.94715 -388.94715 -0.00010052422 -3.0173794e-05 -0.00035759496 8.6196097e-05 -388.94715 0 Loop time of 0.204495 on 1 procs for 321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946497211 -388.94714842 -388.94714842 Force two-norm initial, final = 0.372012 3.50751e-06 Force max component initial, final = 0.265619 8.15991e-07 Final line search alpha, max atom move = 1 8.15991e-07 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16618 | 0.16618 | 0.16618 | 0.0 | 81.26 Neigh | 0.013582 | 0.013582 | 0.013582 | 0.0 | 6.64 Comm | 0.0065253 | 0.0065253 | 0.0065253 | 0.0 | 3.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.11 Other | | 0.01794 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14347 Ave neighs/atom = 123.681 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 : 1436577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436577 -388.97816 -388.97816 -84.889531 -35.991847 -12.846528 -205.83022 -388.97816 0 1436600 -388.97871 -388.97871 5.3920294 -0.65793484 11.07444 5.7595835 -388.97871 0 1436700 -388.97877 -388.97877 0.69403757 0.19023682 1.6065014 0.2853745 -388.97877 0 1436800 -388.97877 -388.97877 0.40357688 0.73628914 0.14233741 0.3321041 -388.97877 0 1436900 -388.97877 -388.97877 0.16509369 0.15030874 0.46303844 -0.11806611 -388.97877 0 1437000 -388.97877 -388.97877 -0.0018354844 0.026160914 -0.038652024 0.0069846559 -388.97877 0 1437032 -388.97877 -388.97877 0.00048542404 -0.0026031961 0.00097525248 0.0030842158 -388.97877 0 Loop time of 0.270351 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 = -388.978157853 -388.978769691 -388.978769691 Force two-norm initial, final = 0.261434 7.0483e-06 Force max component initial, final = 0.244969 3.67081e-06 Final line search alpha, max atom move = 1 3.67081e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22932 | 0.22932 | 0.22932 | 0.0 | 84.82 Neigh | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 3.05 Comm | 0.0081809 | 0.0081809 | 0.0081809 | 0.0 | 3.03 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.04 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.12 Other | | 0.02418 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 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 : 1437032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437032 -389.01941 -389.01941 -63.227576 57.289202 -21.980332 -224.9916 -389.01941 0 1437100 -389.02021 -389.02021 1.0898419 3.6108098 1.4300226 -1.7713068 -389.02021 0 1437200 -389.02022 -389.02022 -0.57805825 0.99860151 -1.2078035 -1.5249728 -389.02022 0 1437300 -389.02022 -389.02022 -0.34581065 -0.31790806 -0.83605079 0.11652689 -389.02022 0 1437400 -389.02022 -389.02022 -0.033222428 0.52705776 -0.31972085 -0.30700419 -389.02022 0 1437500 -389.02022 -389.02022 0.081398414 0.092730359 0.071429257 0.080035626 -389.02022 0 1437600 -389.02022 -389.02022 0.033440251 0.042523658 0.029617085 0.02818001 -389.02022 0 1437700 -389.02022 -389.02022 0.014184144 0.022806347 -0.001070903 0.020816988 -389.02022 0 1437800 -389.02022 -389.02022 0.015971959 0.018388066 0.014831281 0.01469653 -389.02022 0 1437815 -389.02022 -389.02022 0.0022484465 0.0021492964 0.0019954367 0.0026006064 -389.02022 0 Loop time of 0.484459 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 = -389.019410544 -389.020224489 -389.020224489 Force two-norm initial, final = 0.293069 7.0969e-06 Force max component initial, final = 0.267736 3.095e-06 Final line search alpha, max atom move = 1 3.095e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40098 | 0.40098 | 0.40098 | 0.0 | 82.77 Neigh | 0.024835 | 0.024835 | 0.024835 | 0.0 | 5.13 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 3.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.04282 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14331 ave 14331 max 14331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14331 Ave neighs/atom = 123.543 Neighbor list builds = 84 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 : 1437815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437815 -389.07014 -389.07014 -200.89361 -175.14156 -81.620592 -345.91866 -389.07014 0 1437900 -389.07204 -389.07204 9.0307122 32.649149 -13.991777 8.4347643 -389.07204 0 1438000 -389.07206 -389.07206 0.077120467 -0.074305381 0.15922879 0.146438 -389.07206 0 1438100 -389.07206 -389.07206 0.081909185 0.18106169 0.072755292 -0.0080894262 -389.07206 0 1438200 -389.07206 -389.07206 -0.28302179 -0.25859583 -0.30478712 -0.28568242 -389.07206 0 1438300 -389.07206 -389.07206 -0.00044012986 -0.00089300077 -0.00060891029 0.00018152149 -389.07206 0 1438400 -389.07206 -389.07206 -0.00080027321 -0.0010039227 -0.00062683068 -0.00077006629 -389.07206 0 1438428 -389.07206 -389.07206 -1.0261294e-05 -1.4100799e-05 -9.179373e-06 -7.50371e-06 -389.07206 0 Loop time of 0.379635 on 1 procs for 613 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 = -389.070140649 -389.072058793 -389.072058793 Force two-norm initial, final = 0.492743 9.32026e-08 Force max component initial, final = 0.411589 2.33144e-08 Final line search alpha, max atom move = 1 2.33144e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31904 | 0.31904 | 0.31904 | 0.0 | 84.04 Neigh | 0.01421 | 0.01421 | 0.01421 | 0.0 | 3.74 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 3.05 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.13 Other | | 0.03423 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1438428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438428 -389.13205 -389.13205 -194.26857 -130.66141 -83.567527 -368.57676 -389.13205 0 1438500 -389.13431 -389.13431 26.44654 30.583574 11.592788 37.163256 -389.13431 0 1438600 -389.13435 -389.13435 -1.7547403 -0.61964443 -1.928073 -2.7165034 -389.13435 0 1438700 -389.13435 -389.13435 -0.48783742 -1.6360825 0.13034045 0.042229787 -389.13435 0 1438800 -389.13435 -389.13435 0.32703172 0.17330072 0.42374843 0.38404599 -389.13435 0 1438900 -389.13435 -389.13435 0.044274207 0.057474095 0.042205302 0.033143225 -389.13435 0 1439000 -389.13435 -389.13435 0.008306734 -0.017029518 0.024597853 0.017351867 -389.13435 0 1439100 -389.13435 -389.13435 0.0050402202 -0.001578539 0.019709123 -0.0030099235 -389.13435 0 1439200 -389.13435 -389.13435 4.0535746e-06 4.8075675e-06 3.0057334e-06 4.3474228e-06 -389.13435 0 1439300 -389.13435 -389.13435 2.8689201e-07 3.0950321e-07 3.0294661e-07 2.482262e-07 -389.13435 0 1439400 -389.13435 -389.13435 -4.6893665e-09 -5.6460835e-09 -7.4070223e-09 -1.0149936e-09 -389.13435 0 1439402 -389.13435 -389.13435 -6.8966818e-09 -5.3637541e-10 2.1244248e-08 -4.1397918e-08 -389.13435 0 Loop time of 0.592201 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132046663 -389.13435431 -389.13435431 Force two-norm initial, final = 0.502114 5.72684e-11 Force max component initial, final = 0.438416 4.92404e-11 Final line search alpha, max atom move = 1 4.92404e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49872 | 0.49872 | 0.49872 | 0.0 | 84.21 Neigh | 0.021429 | 0.021429 | 0.021429 | 0.0 | 3.62 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 3.04 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.13 Other | | 0.05312 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1439402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439402 -389.19938 -389.19938 -232.7495 -123.2469 -91.129088 -483.87252 -389.19938 0 1439500 -389.2031 -389.2031 -4.7744778 -8.0972142 -0.5593555 -5.6668636 -389.2031 0 1439600 -389.20312 -389.20312 1.2634736 2.2382229 2.1181835 -0.56598573 -389.20312 0 1439700 -389.20312 -389.20312 1.8665612 1.3738745 2.6874541 1.5383549 -389.20312 0 1439800 -389.20312 -389.20312 0.24105056 0.21831968 -0.17553331 0.68036532 -389.20312 0 1439900 -389.20312 -389.20312 0.0016356 0.0053414508 0.0018208573 -0.002255508 -389.20312 0 1440000 -389.20312 -389.20312 -9.4154132e-06 -0.00079653892 0.00041432696 0.00035396572 -389.20312 0 1440100 -389.20312 -389.20312 2.0940811e-05 0.00058438294 -0.00092323582 0.00040167531 -389.20312 0 1440103 -389.20312 -389.20312 3.2265494e-05 -0.00021740696 -0.00030822692 0.00062243036 -389.20312 0 Loop time of 0.442988 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 = -389.199380738 -389.20312442 -389.20312442 Force two-norm initial, final = 0.630463 1.05636e-06 Force max component initial, final = 0.57539 7.40215e-07 Final line search alpha, max atom move = 1 7.40215e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36701 | 0.36701 | 0.36701 | 0.0 | 82.85 Neigh | 0.021069 | 0.021069 | 0.021069 | 0.0 | 4.76 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 3.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.04028 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1440103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440103 -389.27272 -389.27272 -281.87176 -124.43018 -91.538375 -629.64674 -389.27272 0 1440200 -389.27743 -389.27743 43.078648 39.585791 41.097404 48.552749 -389.27743 0 1440300 -389.27751 -389.27751 -0.15347661 0.099708158 -2.3839037 1.8237657 -389.27751 0 1440400 -389.27751 -389.27751 0.63358821 1.232828 0.67316163 -0.0052249745 -389.27751 0 1440500 -389.27751 -389.27751 0.050801307 0.052358047 0.024248461 0.075797413 -389.27751 0 1440600 -389.27751 -389.27751 -9.9021057e-05 0.0028028335 -0.035156287 0.03205639 -389.27751 0 1440700 -389.27751 -389.27751 -0.0023771097 0.0019896735 0.0037873463 -0.012908349 -389.27751 0 1440800 -389.27751 -389.27751 -0.00049302185 0.00024845196 -0.00038078064 -0.0013467369 -389.27751 0 1440900 -389.27751 -389.27751 3.8137341e-06 3.4676434e-06 4.3433636e-06 3.6301952e-06 -389.27751 0 1441000 -389.27751 -389.27751 1.9146307e-09 1.8020937e-09 5.202324e-08 -4.8081442e-08 -389.27751 0 1441100 -389.27751 -389.27751 -5.187662e-10 -6.5817345e-10 -8.34703e-10 -6.3422149e-11 -389.27751 0 1441101 -389.27751 -389.27751 4.8573322e-10 2.3070062e-09 5.5868028e-09 -6.4366093e-09 -389.27751 0 Loop time of 0.606018 on 1 procs for 998 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272717196 -389.27750746 -389.27750746 Force two-norm initial, final = 0.796668 1.08342e-11 Force max component initial, final = 0.748407 7.65186e-12 Final line search alpha, max atom move = 1 7.65186e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 83.93 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 3.85 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 3.09 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.13 Other | | 0.05444 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1441101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441101 -389.34414 -389.34414 -205.69224 -72.339923 -55.390399 -489.34641 -389.34414 0 1441200 -389.34735 -389.34735 -3.7889129 -6.1879185 -3.1446641 -2.034156 -389.34735 0 1441300 -389.34736 -389.34736 0.78291273 1.2870679 0.83216588 0.22950438 -389.34736 0 1441400 -389.34736 -389.34736 0.87768419 0.33566211 1.2047555 1.0926349 -389.34736 0 1441500 -389.34736 -389.34736 0.068232628 0.095808297 0.12312518 -0.014235589 -389.34736 0 1441600 -389.34736 -389.34736 0.021500942 0.028538943 -0.014513137 0.050477018 -389.34736 0 1441700 -389.34736 -389.34736 0.046264847 0.021310112 0.058260947 0.059223481 -389.34736 0 1441800 -389.34736 -389.34736 0.0068008951 0.0080232169 -0.0039943719 0.01637384 -389.34736 0 1441900 -389.34736 -389.34736 -0.00077278397 -0.00064546361 -0.00047205938 -0.0012008289 -389.34736 0 1442000 -389.34736 -389.34736 -0.0014173291 0.00017552089 -0.0017288818 -0.0026986263 -389.34736 0 1442100 -389.34736 -389.34736 -0.00023663846 -0.00034422963 0.00049506322 -0.00086074898 -389.34736 0 1442200 -389.34736 -389.34736 0.00017438996 0.00017654305 0.00017733757 0.00016928928 -389.34736 0 1442300 -389.34736 -389.34736 3.8683421e-08 4.4202211e-08 3.0952037e-08 4.0896014e-08 -389.34736 0 1442361 -389.34736 -389.34736 1.504973e-08 4.7295974e-09 1.2856837e-08 2.7562755e-08 -389.34736 0 Loop time of 0.756467 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344138988 -389.347357001 -389.347357001 Force two-norm initial, final = 0.61808 3.87507e-11 Force max component initial, final = 0.581374 3.27511e-11 Final line search alpha, max atom move = 1 3.27511e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64564 | 0.64564 | 0.64564 | 0.0 | 85.35 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 2.36 Comm | 0.023244 | 0.023244 | 0.023244 | 0.0 | 3.07 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.13 Other | | 0.06861 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442361 -389.40024 -389.40024 -129.31489 -62.969358 -9.4616529 -315.51367 -389.40024 0 1442400 -389.40196 -389.40196 -3.9303626 4.0283576 -6.8066325 -9.012813 -389.40196 0 1442500 -389.40202 -389.40202 11.358856 14.88198 6.918229 12.276358 -389.40202 0 1442600 -389.40202 -389.40202 0.078159697 0.082989384 0.071281032 0.080208676 -389.40202 0 1442700 -389.40202 -389.40202 -9.7299043e-05 0.00024750779 0.00085814257 -0.0013975475 -389.40202 0 1442800 -389.40202 -389.40202 1.2107629e-05 -3.007306e-05 4.9279438e-05 1.7116508e-05 -389.40202 0 1442900 -389.40202 -389.40202 5.9534859e-07 1.0726155e-06 5.4667419e-07 1.6675607e-07 -389.40202 0 1442969 -389.40202 -389.40202 -3.1679618e-09 -3.0063702e-09 -5.8236783e-10 -5.9151473e-09 -389.40202 0 Loop time of 0.371871 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 = -389.400241487 -389.402024889 -389.402024889 Force two-norm initial, final = 0.40791 1.08738e-11 Force max component initial, final = 0.374731 7.02604e-12 Final line search alpha, max atom move = 1 7.02604e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30988 | 0.30988 | 0.30988 | 0.0 | 83.33 Neigh | 0.01734 | 0.01734 | 0.01734 | 0.0 | 4.66 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 3.08 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.13 Other | | 0.03259 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1442969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442969 -389.43254 -389.43254 -30.227345 -40.307567 53.040994 -103.41546 -389.43254 0 1443000 -389.43307 -389.43307 -7.4730433 3.8724775 -19.886024 -6.4055833 -389.43307 0 1443100 -389.43308 -389.43308 -3.1050442 -1.9369556 -4.6130775 -2.7650996 -389.43308 0 1443200 -389.43308 -389.43308 -1.0962544 -0.85818834 -2.1674296 -0.26314514 -389.43308 0 1443300 -389.43309 -389.43309 -1.2839281 -0.93173248 -2.4477873 -0.4722646 -389.43309 0 1443400 -389.43309 -389.43309 0.01661316 -0.051816459 -0.0016797306 0.10333567 -389.43309 0 1443500 -389.43309 -389.43309 -0.00062904136 0.0015224826 -0.00017525548 -0.0032343512 -389.43309 0 1443600 -389.43309 -389.43309 0.00076257404 0.00056975538 0.00090333602 0.00081463073 -389.43309 0 1443700 -389.43309 -389.43309 1.2290137e-06 8.4480496e-07 1.6429785e-06 1.1992576e-06 -389.43309 0 1443757 -389.43309 -389.43309 5.5183233e-09 -2.5834622e-08 -1.078291e-08 5.3172502e-08 -389.43309 0 Loop time of 0.471815 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432537747 -389.433086999 -389.433086999 Force two-norm initial, final = 0.169133 2.12954e-10 Force max component initial, final = 0.1228 6.3143e-11 Final line search alpha, max atom move = 1 6.3143e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40214 | 0.40214 | 0.40214 | 0.0 | 85.23 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.70 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 2.97 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.04221 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1443757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443757 -389.43806 -389.43806 33.95674 39.642915 100.92526 -38.697955 -389.43806 0 1443800 -389.43807 -389.43807 -8.8425827 -2.7796724 -9.2585432 -14.489533 -389.43807 0 1443900 -389.43808 -389.43808 0.53212911 0.54302718 0.91001071 0.14334945 -389.43808 0 1444000 -389.43808 -389.43808 0.13424298 0.054561178 0.23934247 0.10882528 -389.43808 0 1444100 -389.43808 -389.43808 0.067913773 0.032189434 -0.049736519 0.2212884 -389.43808 0 1444200 -389.43808 -389.43808 0.0027498956 0.0029496647 3.1295182e-05 0.0052687269 -389.43808 0 1444300 -389.43808 -389.43808 0.00011436346 -0.00019116727 -0.00012294905 0.0006572067 -389.43808 0 1444400 -389.43808 -389.43808 7.7830856e-06 4.7149405e-05 -5.4885313e-06 -1.8311617e-05 -389.43808 0 1444500 -389.43808 -389.43808 2.228185e-08 2.8786569e-07 -1.8046222e-07 -4.0557918e-08 -389.43808 0 1444600 -389.43808 -389.43808 -2.1638212e-08 -6.5464317e-08 4.0027936e-08 -3.9478255e-08 -389.43808 0 1444621 -389.43808 -389.43808 2.8303714e-09 -3.1982513e-09 1.0149852e-08 1.5395135e-09 -389.43808 0 Loop time of 0.516906 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438058681 -389.43807569 -389.43807569 Force two-norm initial, final = 0.136895 2.07349e-11 Force max component initial, final = 0.119835 1.20507e-11 Final line search alpha, max atom move = 1 1.20507e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45054 | 0.45054 | 0.45054 | 0.0 | 87.16 Neigh | 0.002985 | 0.002985 | 0.002985 | 0.0 | 0.58 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.90 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.04764 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444621 -389.41272 -389.41272 59.212369 30.936628 77.179188 69.521292 -389.41272 0 1444700 -389.41342 -389.41342 0.031209855 0.13208212 0.20790793 -0.24636048 -389.41342 0 1444800 -389.41342 -389.41342 0.0076497619 0.0054135477 0.004206322 0.013329416 -389.41342 0 1444804 -389.41342 -389.41342 -0.011871176 -0.010356042 -0.015860963 -0.0093965226 -389.41342 0 Loop time of 0.111393 on 1 procs for 183 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 = -389.412720116 -389.413421552 -389.413421552 Force two-norm initial, final = 0.170028 4.34004e-05 Force max component initial, final = 0.0916428 1.88326e-05 Final line search alpha, max atom move = 1 1.88326e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095531 | 0.095531 | 0.095531 | 0.0 | 85.76 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 2.08 Comm | 0.0033081 | 0.0033081 | 0.0033081 | 0.0 | 2.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.03 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.13 Other | | 0.01006 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1444804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444804 -389.35422 -389.35422 180.64931 142.55415 49.275503 350.11827 -389.35422 0 1444900 -389.35677 -389.35677 -0.15047812 -0.29788272 -1.0642293 0.91067763 -389.35677 0 1445000 -389.35677 -389.35677 -0.14807685 -0.055822439 -0.2612936 -0.12711451 -389.35677 0 1445100 -389.35677 -389.35677 -0.20282522 -0.3932345 -0.13459972 -0.080641432 -389.35677 0 1445200 -389.35677 -389.35677 0.0019152248 -0.0024233051 -0.0013957827 0.0095647623 -389.35677 0 1445300 -389.35677 -389.35677 0.0041759284 0.0022357873 0.00847324 0.0018187579 -389.35677 0 1445400 -389.35677 -389.35677 5.8531433e-06 3.7963215e-05 1.0009719e-05 -3.0413504e-05 -389.35677 0 1445500 -389.35677 -389.35677 3.8021519e-06 1.6606445e-05 4.6479687e-06 -9.8479579e-06 -389.35677 0 1445526 -389.35677 -389.35677 4.9316929e-09 -4.4810739e-08 3.8531642e-08 2.1074176e-08 -389.35677 0 Loop time of 0.449901 on 1 procs for 722 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354221322 -389.356769672 -389.356769672 Force two-norm initial, final = 0.49609 1.65703e-09 Force max component initial, final = 0.415761 3.60817e-10 Final line search alpha, max atom move = 1 3.60817e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37613 | 0.37613 | 0.37613 | 0.0 | 83.60 Neigh | 0.019048 | 0.019048 | 0.019048 | 0.0 | 4.23 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.13 Other | | 0.04022 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1445526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445526 -389.26889 -389.26889 270.57681 175.33053 81.483044 554.91686 -389.26889 0 1445600 -389.27349 -389.27349 -0.66228908 0.5679306 2.7970072 -5.351805 -389.27349 0 1445700 -389.27352 -389.27352 -0.48832908 -0.29190785 -1.1430509 -0.030028534 -389.27352 0 1445800 -389.27352 -389.27352 -0.24846015 -0.11530202 -0.46663126 -0.16344715 -389.27352 0 1445900 -389.27352 -389.27352 -0.56854693 -0.34003095 -0.72405501 -0.64155483 -389.27352 0 1446000 -389.27352 -389.27352 0.0073677085 -0.0020011475 0.014801536 0.0093027367 -389.27352 0 1446064 -389.27352 -389.27352 0.07773438 0.1029838 0.050275121 0.079944219 -389.27352 0 Loop time of 0.336733 on 1 procs for 538 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 = -389.268889399 -389.273524665 -389.273524665 Force two-norm initial, final = 0.747654 0.00016843 Force max component initial, final = 0.659089 0.00012236 Final line search alpha, max atom move = 1 0.00012236 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27477 | 0.27477 | 0.27477 | 0.0 | 81.60 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 6.36 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 3.17 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.12 Other | | 0.02938 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446064 -389.16616 -389.16616 265.2494 89.461178 49.57147 656.71554 -389.16616 0 1446100 -389.17195 -389.17195 -21.06238 -65.858896 11.713874 -9.0421174 -389.17195 0 1446200 -389.17214 -389.17214 1.6754936 2.5945062 -3.6140014 6.045976 -389.17214 0 1446300 -389.17215 -389.17215 1.388927 1.8538945 1.5354087 0.77747775 -389.17215 0 1446400 -389.17215 -389.17215 0.13250991 0.19196692 0.090389771 0.11517303 -389.17215 0 1446500 -389.17215 -389.17215 -0.028707452 -0.061060833 0.1149677 -0.14002923 -389.17215 0 1446600 -389.17215 -389.17215 -0.19336293 -0.22485401 -0.210387 -0.14484778 -389.17215 0 1446700 -389.17215 -389.17215 -0.0065419139 0.0028876782 -0.046604449 0.024091029 -389.17215 0 1446800 -389.17215 -389.17215 -8.6504027e-05 0.00041147047 -0.00053559086 -0.00013539169 -389.17215 0 1446900 -389.17215 -389.17215 -0.00038003375 -0.00056756845 -0.00046421026 -0.00010832253 -389.17215 0 1447000 -389.17215 -389.17215 -6.4846935e-07 -1.1866204e-06 8.2424117e-07 -1.5830288e-06 -389.17215 0 1447028 -389.17215 -389.17215 -2.6373889e-06 -1.3188508e-06 -4.0230836e-06 -2.5702324e-06 -389.17215 0 Loop time of 0.591768 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166155985 -389.172154757 -389.172154757 Force two-norm initial, final = 0.842091 5.92975e-09 Force max component initial, final = 0.780236 4.78163e-09 Final line search alpha, max atom move = 1 4.78163e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50263 | 0.50263 | 0.50263 | 0.0 | 84.94 Neigh | 0.0165 | 0.0165 | 0.0165 | 0.0 | 2.79 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.05 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.13 Other | | 0.05365 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1447028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447028 -389.05822 -389.05822 259.08028 44.531086 28.76452 703.94525 -389.05822 0 1447100 -389.06459 -389.06459 8.0268468 4.2776459 11.918366 7.8845284 -389.06459 0 1447200 -389.06471 -389.06471 -0.029066059 1.0603139 -1.5603322 0.41282009 -389.06471 0 1447300 -389.06471 -389.06471 -0.39451258 -0.30478489 -1.8343058 0.95555296 -389.06471 0 1447400 -389.06471 -389.06471 -0.9403071 -1.5062189 -0.7590996 -0.55560282 -389.06471 0 1447500 -389.06471 -389.06471 0.0012764645 -0.012179951 0.01060533 0.0054040138 -389.06471 0 1447600 -389.06471 -389.06471 6.2904333e-05 0.00097351226 -0.00049247474 -0.00029232452 -389.06471 0 1447700 -389.06471 -389.06471 3.666152e-07 -5.4506552e-06 -8.0378741e-07 7.3542883e-06 -389.06471 0 1447800 -389.06471 -389.06471 7.3709607e-08 -1.0050471e-06 -2.7105801e-08 1.2532818e-06 -389.06471 0 1447900 -389.06471 -389.06471 -5.8061708e-10 3.7268326e-09 1.4483403e-09 -6.9170241e-09 -389.06471 0 Loop time of 0.542724 on 1 procs for 872 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058217708 -389.06471002 -389.06471002 Force two-norm initial, final = 0.888323 1.20487e-11 Force max component initial, final = 0.836654 8.21925e-12 Final line search alpha, max atom move = 1 8.21925e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44811 | 0.44811 | 0.44811 | 0.0 | 82.57 Neigh | 0.029039 | 0.029039 | 0.029039 | 0.0 | 5.35 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 3.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.11 Other | | 0.04788 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 96 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 : 1447900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447900 -388.95435 -388.95435 330.09082 150.66647 80.412498 759.1935 -388.95435 0 1448000 -388.96176 -388.96176 3.8387938 3.2707927 1.9818597 6.2637292 -388.96176 0 1448100 -388.96183 -388.96183 2.1784944 7.5017653 -1.3496682 0.38338604 -388.96183 0 1448200 -388.96183 -388.96183 -0.81148512 -2.316862 -0.19881856 0.081225197 -388.96183 0 1448300 -388.96183 -388.96183 -0.18846415 -0.57127664 -0.34082912 0.3467133 -388.96183 0 1448400 -388.96183 -388.96183 -0.049043994 -0.067722106 -0.016162089 -0.063247788 -388.96183 0 1448500 -388.96183 -388.96183 -0.010289225 -0.0041299725 -0.021594453 -0.0051432485 -388.96183 0 1448600 -388.96183 -388.96183 -0.082999534 -0.15603294 -0.019457571 -0.073508091 -388.96183 0 1448700 -388.96183 -388.96183 -2.4902255e-05 0.00015518465 -0.00017458129 -5.5310133e-05 -388.96183 0 1448739 -388.96183 -388.96183 0.00019326067 0.00052699036 0.00067792258 -0.00062513092 -388.96183 0 Loop time of 0.546734 on 1 procs for 839 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954349568 -388.961829761 -388.961829761 Force two-norm initial, final = 0.97002 1.57886e-06 Force max component initial, final = 0.902691 8.06621e-07 Final line search alpha, max atom move = 1 8.06621e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44031 | 0.44031 | 0.44031 | 0.0 | 80.54 Neigh | 0.040566 | 0.040566 | 0.040566 | 0.0 | 7.42 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.22 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.04746 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1448739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448739 -388.8665 -388.8665 414.46382 307.17367 134.98083 801.23695 -388.8665 0 1448800 -388.87499 -388.87499 24.648713 95.291384 148.6085 -169.95374 -388.87499 0 1448900 -388.8757 -388.8757 -2.6862745 1.1255576 1.4799195 -10.664301 -388.8757 0 1449000 -388.87575 -388.87575 -0.83758747 -0.78134991 -0.46532859 -1.2660839 -388.87575 0 1449100 -388.87575 -388.87575 -1.165065 -2.4127248 0.62880128 -1.7112715 -388.87575 0 1449200 -388.87576 -388.87576 -0.37156651 -0.21324963 -1.1380394 0.23658956 -388.87576 0 1449300 -388.87576 -388.87576 -0.0030067993 0.1047655 -0.064835965 -0.048949932 -388.87576 0 1449400 -388.87576 -388.87576 0.012792906 -0.012456309 -0.0064138083 0.057248835 -388.87576 0 1449500 -388.87576 -388.87576 0.0057771805 0.004426511 0.006819278 0.0060857525 -388.87576 0 1449600 -388.87576 -388.87576 0.00033924868 0.0003094139 0.00042527985 0.00028305228 -388.87576 0 1449617 -388.87576 -388.87576 -0.00013750815 -0.00026418864 -4.8779439e-05 -9.9556369e-05 -388.87576 0 Loop time of 0.562391 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 = -388.866496796 -388.875755279 -388.875755279 Force two-norm initial, final = 1.07156 3.43464e-07 Force max component initial, final = 0.953255 3.14579e-07 Final line search alpha, max atom move = 1 3.14579e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45373 | 0.45373 | 0.45373 | 0.0 | 80.68 Neigh | 0.041295 | 0.041295 | 0.041295 | 0.0 | 7.34 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 3.21 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.04848 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449617 -388.80355 -388.80355 305.77241 147.43003 96.5174 673.36979 -388.80355 0 1449700 -388.80963 -388.80963 -5.8258902 -18.057424 -2.8765361 3.4562898 -388.80963 0 1449800 -388.80976 -388.80976 1.0247194 1.3173763 1.1275319 0.62925007 -388.80976 0 1449900 -388.80976 -388.80976 -0.0048234975 -0.0062345253 -0.028195486 0.019959519 -388.80976 0 1450000 -388.80976 -388.80976 -0.023096491 -0.02004031 -0.023283943 -0.025965218 -388.80976 0 1450057 -388.80976 -388.80976 0.012618187 0.037175128 0.015231762 -0.014552328 -388.80976 0 Loop time of 0.297584 on 1 procs for 440 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 = -388.803548453 -388.809762427 -388.809762427 Force two-norm initial, final = 0.858013 5.13606e-05 Force max component initial, final = 0.801865 4.42977e-05 Final line search alpha, max atom move = 1 4.42977e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22569 | 0.22569 | 0.22569 | 0.0 | 75.84 Neigh | 0.037278 | 0.037278 | 0.037278 | 0.0 | 12.53 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 3.40 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.11 Other | | 0.02406 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450057 -388.75264 -388.75264 201.06828 137.67728 59.320742 406.20683 -388.75264 0 1450100 -388.75566 -388.75566 18.029162 41.144295 13.157316 -0.21412595 -388.75566 0 1450200 -388.75591 -388.75591 5.1708782 4.5977573 15.30448 -4.3896022 -388.75591 0 1450300 -388.75594 -388.75594 0.15058186 0.047218527 -0.28535145 0.6898785 -388.75594 0 1450400 -388.75594 -388.75594 0.037564322 0.16052674 0.01116442 -0.058998189 -388.75594 0 1450500 -388.75594 -388.75594 0.036614117 0.042796982 0.026287257 0.040758113 -388.75594 0 1450600 -388.75594 -388.75594 0.015378541 0.0072512997 0.019356456 0.019527868 -388.75594 0 1450700 -388.75594 -388.75594 0.00066439406 -0.0017290689 0.0034697595 0.00025249158 -388.75594 0 1450722 -388.75594 -388.75594 0.00013023394 -3.297756e-05 0.00019151091 0.00023216846 -388.75594 0 Loop time of 0.42535 on 1 procs for 665 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 = -388.752642286 -388.755935523 -388.755935523 Force two-norm initial, final = 0.542446 1.0939e-06 Force max component initial, final = 0.48402 2.76625e-07 Final line search alpha, max atom move = 1 2.76625e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34001 | 0.34001 | 0.34001 | 0.0 | 79.94 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 8.13 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 3.22 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.12 Other | | 0.03643 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 115 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 : 1450722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450722 -388.71276 -388.71276 211.28161 220.22453 68.141049 345.47925 -388.71276 0 1450800 -388.71563 -388.71563 66.17952 44.155739 69.154132 85.228687 -388.71563 0 1450900 -388.71569 -388.71569 -0.88574109 -2.368924 2.5470074 -2.8353067 -388.71569 0 1451000 -388.71569 -388.71569 0.30911518 1.5958024 0.062870014 -0.73132688 -388.71569 0 1451100 -388.71569 -388.71569 0.011306856 0.00067996989 0.0316689 0.0015716986 -388.71569 0 1451200 -388.71569 -388.71569 8.8655019e-06 5.3556323e-05 1.2152699e-05 -3.9112517e-05 -388.71569 0 1451251 -388.71569 -388.71569 -1.9156614e-05 -2.2225335e-05 -2.0925428e-05 -1.4319079e-05 -388.71569 0 Loop time of 0.331264 on 1 procs for 529 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712759246 -388.715686204 -388.715686204 Force two-norm initial, final = 0.515503 8.07233e-08 Force max component initial, final = 0.41184 2.65036e-08 Final line search alpha, max atom move = 1 2.65036e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27002 | 0.27002 | 0.27002 | 0.0 | 81.51 Neigh | 0.020749 | 0.020749 | 0.020749 | 0.0 | 6.26 Comm | 0.010804 | 0.010804 | 0.010804 | 0.0 | 3.26 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.12 Other | | 0.0292 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 1451251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451251 -388.68956 -388.68956 214.85172 328.25259 60.824489 255.47809 -388.68956 0 1451300 -388.69162 -388.69162 -66.242614 -67.671714 -13.38837 -117.66776 -388.69162 0 1451400 -388.69185 -388.69185 -5.6697476 -5.8014128 -6.4527875 -4.7550425 -388.69185 0 1451500 -388.69185 -388.69185 -1.3118609 0.88530033 -1.8042084 -3.0166747 -388.69185 0 1451600 -388.69185 -388.69185 -0.20560114 -0.20811277 -0.087186207 -0.32150443 -388.69185 0 1451700 -388.69185 -388.69185 0.0039133658 0.021178339 -0.013035706 0.0035974647 -388.69185 0 1451794 -388.69185 -388.69185 -0.00025960171 -0.000322652 -0.00019066496 -0.00026548817 -388.69185 0 Loop time of 0.3883 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 = -388.689558995 -388.691854723 -388.691854723 Force two-norm initial, final = 0.512909 8.98176e-07 Force max component initial, final = 0.391504 3.84935e-07 Final line search alpha, max atom move = 1 3.84935e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31773 | 0.31773 | 0.31773 | 0.0 | 81.83 Neigh | 0.028611 | 0.028611 | 0.028611 | 0.0 | 7.37 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 2.92 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.11 Other | | 0.03011 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451794 -388.68214 -388.68214 89.692478 149.17504 28.69952 91.202879 -388.68214 0 1451800 -388.68237 -388.68237 -16.748036 -16.365513 -17.918144 -15.960452 -388.68237 0 1451900 -388.68264 -388.68264 0.53618272 0.26643823 1.6038605 -0.26175056 -388.68264 0 1452000 -388.68266 -388.68266 0.23788806 -0.14473385 0.19216708 0.66623094 -388.68266 0 1452100 -388.68266 -388.68266 0.15865586 0.11148874 0.11863728 0.24584157 -388.68266 0 1452200 -388.68266 -388.68266 -0.024314932 0.078488256 0.17019093 -0.32162398 -388.68266 0 1452300 -388.68266 -388.68266 -3.2879514e-05 -6.1028478e-05 3.7111775e-05 -7.472184e-05 -388.68266 0 1452372 -388.68266 -388.68266 -0.00018826155 -0.00058774948 -1.2634653e-05 3.5599485e-05 -388.68266 0 Loop time of 0.348027 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682143861 -388.682655952 -388.682655952 Force two-norm initial, final = 0.216365 7.10908e-07 Force max component initial, final = 0.178026 7.01558e-07 Final line search alpha, max atom move = 1 7.01558e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29352 | 0.29352 | 0.29352 | 0.0 | 84.34 Neigh | 0.011632 | 0.011632 | 0.011632 | 0.0 | 3.34 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 3.06 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.12 Other | | 0.03173 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14263 ave 14263 max 14263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14263 Ave neighs/atom = 122.957 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 : 1452372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452372 -388.68112 -388.68112 -18.060475 1.7014182 -22.703943 -33.1789 -388.68112 0 1452400 -388.68113 -388.68113 2.0177011 1.3937022 2.0153529 2.6440482 -388.68113 0 1452500 -388.68114 -388.68114 0.01914053 0.19406366 -0.068865015 -0.06777705 -388.68114 0 1452600 -388.68114 -388.68114 -0.024764469 0.15623437 -0.061333884 -0.16919389 -388.68114 0 1452700 -388.68114 -388.68114 0.000193367 0.00083210267 -0.00037105998 0.00011905831 -388.68114 0 1452727 -388.68114 -388.68114 0.0088579921 0.012253202 0.0019073196 0.012413455 -388.68114 0 Loop time of 0.212458 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.681122413 -388.681136671 -388.681136671 Force two-norm initial, final = 0.0481605 2.09907e-05 Force max component initial, final = 0.0396076 1.4819e-05 Final line search alpha, max atom move = 1 1.4819e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17933 | 0.17933 | 0.17933 | 0.0 | 84.41 Neigh | 0.0065036 | 0.0065036 | 0.0065036 | 0.0 | 3.06 Comm | 0.006608 | 0.006608 | 0.006608 | 0.0 | 3.11 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.14 Other | | 0.01966 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1452727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452727 -388.68706 -388.68706 -118.92129 -123.67089 -73.401745 -159.69123 -388.68706 0 1452800 -388.68794 -388.68794 -9.3186174 -7.5435806 -10.953798 -9.4584739 -388.68794 0 1452900 -388.68799 -388.68799 -0.20170955 0.9748534 -1.0931046 -0.48687742 -388.68799 0 1453000 -388.68799 -388.68799 -1.4376521 -1.011649 -1.1940752 -2.1072321 -388.68799 0 1453100 -388.68799 -388.68799 0.45343417 0.45989644 0.90009931 0.00030675034 -388.68799 0 1453200 -388.68799 -388.68799 0.061402142 0.10038575 0.024568918 0.05925176 -388.68799 0 1453300 -388.68799 -388.68799 0.022763363 0.011109535 0.034877308 0.022303247 -388.68799 0 1453362 -388.68799 -388.68799 0.0044540391 0.0042306892 0.0046951866 0.0044362414 -388.68799 0 Loop time of 0.397832 on 1 procs for 635 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 = -388.687056823 -388.687994279 -388.687994279 Force two-norm initial, final = 0.261152 1.18249e-05 Force max component initial, final = 0.190622 5.6016e-06 Final line search alpha, max atom move = 1 5.6016e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32676 | 0.32676 | 0.32676 | 0.0 | 82.13 Neigh | 0.023571 | 0.023571 | 0.023571 | 0.0 | 5.92 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 3.15 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.03441 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 1453362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453362 -388.70841 -388.70841 -251.65632 -347.54275 -97.740917 -309.68529 -388.70841 0 1453400 -388.71114 -388.71114 -27.495212 -37.239231 -12.850181 -32.396223 -388.71114 0 1453500 -388.71146 -388.71146 -0.60749106 -0.12659343 -0.36142933 -1.3344504 -388.71146 0 1453600 -388.71146 -388.71146 -0.20259624 3.6645666 -1.4091616 -2.8631938 -388.71146 0 1453700 -388.71146 -388.71146 0.013247711 0.052413099 -0.036934402 0.024264435 -388.71146 0 1453800 -388.71146 -388.71146 3.085729e-05 0.00063098601 -0.0001040187 -0.00043439544 -388.71146 0 1453900 -388.71146 -388.71146 9.0075565e-06 8.6270174e-06 8.9827268e-06 9.4129255e-06 -388.71146 0 1454000 -388.71146 -388.71146 8.8547189e-09 9.2474031e-09 4.5621814e-08 -2.8305061e-08 -388.71146 0 1454100 -388.71146 -388.71146 -1.0696106e-08 -1.1340907e-08 -8.7472947e-09 -1.2000116e-08 -388.71146 0 1454187 -388.71146 -388.71146 7.5359579e-09 7.5854835e-09 7.3474185e-09 7.6749718e-09 -388.71146 0 Loop time of 0.497249 on 1 procs for 825 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 = -388.70841065 -388.71146113 -388.71146113 Force two-norm initial, final = 0.577662 1.63031e-11 Force max component initial, final = 0.41468 9.15713e-12 Final line search alpha, max atom move = 1 9.15713e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40949 | 0.40949 | 0.40949 | 0.0 | 82.35 Neigh | 0.027165 | 0.027165 | 0.027165 | 0.0 | 5.46 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.16 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.14 Other | | 0.04403 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454187 -388.74925 -388.74925 -226.61593 -224.48034 -93.429152 -361.9383 -388.74925 0 1454200 -388.75152 -388.75152 8.2512224 10.475533 79.552124 -65.27399 -388.75152 0 1454300 -388.75239 -388.75239 -20.809014 -16.198353 8.5099344 -54.738624 -388.75239 0 1454400 -388.75245 -388.75245 -0.3137435 -0.31627243 -0.2657375 -0.35922056 -388.75245 0 1454500 -388.75245 -388.75245 -0.2770784 0.014181612 -0.45423444 -0.39118237 -388.75245 0 1454600 -388.75245 -388.75245 0.71044189 0.68538951 0.88453454 0.56140163 -388.75245 0 1454700 -388.75245 -388.75245 -0.00037230354 -0.00021059422 0.00035754793 -0.0012638643 -388.75245 0 1454723 -388.75245 -388.75245 -0.0033860949 -0.014527565 0.016115414 -0.011746134 -388.75245 0 Loop time of 0.343827 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749250818 -388.752446213 -388.752446213 Force two-norm initial, final = 0.537801 2.99387e-05 Force max component initial, final = 0.431577 1.92039e-05 Final line search alpha, max atom move = 1 1.92039e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27321 | 0.27321 | 0.27321 | 0.0 | 79.46 Neigh | 0.028944 | 0.028944 | 0.028944 | 0.0 | 8.42 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 3.41 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.12 Other | | 0.02945 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 1454723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454723 -388.80413 -388.80413 -196.69613 -124.68845 -77.697572 -387.70235 -388.80413 0 1454800 -388.80733 -388.80733 -1.3228468 12.399375 -7.5718928 -8.7960221 -388.80733 0 1454900 -388.80741 -388.80741 -1.3308785 -2.4085303 -0.79815534 -0.78594986 -388.80741 0 1455000 -388.80741 -388.80741 -0.83018205 0.046433226 -2.0604571 -0.47652224 -388.80741 0 1455100 -388.80741 -388.80741 0.27032624 0.44615022 0.4158609 -0.051032392 -388.80741 0 1455200 -388.80741 -388.80741 0.33535195 0.093205717 0.33910089 0.57374924 -388.80741 0 1455300 -388.80741 -388.80741 0.079271916 0.065427489 0.055544539 0.11684372 -388.80741 0 1455400 -388.80741 -388.80741 0.043942496 0.049943214 0.056747146 0.025137129 -388.80741 0 1455500 -388.80741 -388.80741 -0.00056855525 0.00098423559 -0.0077020382 0.0050121368 -388.80741 0 1455600 -388.80741 -388.80741 -0.00024952106 -0.00073908956 1.0639069e-05 -2.0112671e-05 -388.80741 0 1455700 -388.80741 -388.80741 -4.6168658e-05 -4.8786604e-05 -5.0117422e-05 -3.9601946e-05 -388.80741 0 1455800 -388.80741 -388.80741 9.8182635e-07 1.0489397e-06 1.0344116e-06 8.6212777e-07 -388.80741 0 1455900 -388.80741 -388.80741 1.1998518e-09 -2.0179606e-08 8.8653384e-09 1.4913823e-08 -388.80741 0 1456000 -388.80741 -388.80741 -2.4026178e-09 -1.9298997e-09 1.179087e-08 -1.7068823e-08 -388.80741 0 1456076 -388.80741 -388.80741 -9.5803917e-09 -9.3677265e-09 -6.9093615e-09 -1.2464087e-08 -388.80741 0 Loop time of 0.816282 on 1 procs for 1353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.804131325 -388.807411352 -388.807411352 Force two-norm initial, final = 0.518301 2.08005e-11 Force max component initial, final = 0.462063 1.48556e-11 Final line search alpha, max atom move = 1 1.48556e-11 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68559 | 0.68559 | 0.68559 | 0.0 | 83.99 Neigh | 0.031216 | 0.031216 | 0.031216 | 0.0 | 3.82 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 3.06 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.13 Other | | 0.07322 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456076 -388.87022 -388.87022 -210.20846 -119.66604 -69.279724 -441.6796 -388.87022 0 1456100 -388.87374 -388.87374 170.14814 130.06377 253.455 126.92564 -388.87374 0 1456200 -388.8742 -388.8742 -0.2149274 0.2418683 -0.30690778 -0.57974273 -388.8742 0 1456300 -388.8742 -388.8742 0.61138749 0.99600274 1.2291587 -0.39099895 -388.8742 0 1456400 -388.8742 -388.8742 0.24430779 0.1362747 0.22290188 0.37374681 -388.8742 0 1456500 -388.8742 -388.8742 -0.021755975 -0.039439805 -0.040469365 0.014641245 -388.8742 0 1456600 -388.8742 -388.8742 -0.00025754684 -0.0015531284 0.0029490525 -0.0021685646 -388.8742 0 1456686 -388.8742 -388.8742 -0.0006623579 -0.00070626418 -0.00069403667 -0.00058677285 -388.8742 0 Loop time of 0.376377 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 = -388.8702192 -388.874200543 -388.874200543 Force two-norm initial, final = 0.581137 1.49437e-06 Force max component initial, final = 0.526169 8.4102e-07 Final line search alpha, max atom move = 1 8.4102e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31239 | 0.31239 | 0.31239 | 0.0 | 83.00 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 4.97 Comm | 0.011722 | 0.011722 | 0.011722 | 0.0 | 3.11 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.13 Other | | 0.03297 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1456686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456686 -388.94927 -388.94927 -318.33127 -300.88832 -106.46041 -547.64508 -388.94927 0 1456700 -388.95395 -388.95395 33.478924 25.529178 18.481982 56.425613 -388.95395 0 1456800 -388.95495 -388.95495 -0.16635116 -0.24472639 -0.10612401 -0.14820307 -388.95495 0 1456900 -388.95495 -388.95495 0.64040431 0.29070672 0.30965637 1.3208498 -388.95495 0 1457000 -388.95495 -388.95495 0.34017874 0.03390545 0.054903483 0.93172728 -388.95495 0 1457100 -388.95495 -388.95495 0.26184499 0.64749886 0.19752701 -0.059490909 -388.95495 0 1457200 -388.95495 -388.95495 0.0004884202 0.0038523631 0.0013078342 -0.0036949368 -388.95495 0 1457300 -388.95495 -388.95495 4.9503601e-05 0.0011680931 -0.001205262 0.00018567966 -388.95495 0 1457372 -388.95495 -388.95495 9.4057532e-08 1.527459e-06 1.7489362e-06 -2.9942226e-06 -388.95495 0 Loop time of 0.420785 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949272315 -388.954951621 -388.954951621 Force two-norm initial, final = 0.788674 7.68582e-09 Force max component initial, final = 0.652124 3.56504e-09 Final line search alpha, max atom move = 1 3.56504e-09 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34641 | 0.34641 | 0.34641 | 0.0 | 82.32 Neigh | 0.023235 | 0.023235 | 0.023235 | 0.0 | 5.52 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 3.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.03713 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1457372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457372 -389.04341 -389.04341 -319.02936 -214.71396 -63.952771 -678.42134 -389.04341 0 1457400 -389.05004 -389.05004 -11.784004 -52.804544 15.717798 1.7347326 -389.05004 0 1457500 -389.05117 -389.05117 4.2996768 3.5754208 8.85006 0.47354945 -389.05117 0 1457600 -389.05118 -389.05118 -0.15584346 -0.049419952 0.71511316 -1.1332236 -389.05118 0 1457700 -389.05118 -389.05118 -0.10233649 -0.070658655 -0.09029825 -0.14605257 -389.05118 0 1457773 -389.05118 -389.05118 0.0094032641 0.011801289 -0.016573697 0.032982201 -389.05118 0 Loop time of 0.265584 on 1 procs for 401 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 = -389.04340701 -389.05118355 -389.05118355 Force two-norm initial, final = 0.884877 4.69141e-05 Force max component initial, final = 0.807389 3.92578e-05 Final line search alpha, max atom move = 1 3.92578e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20487 | 0.20487 | 0.20487 | 0.0 | 77.14 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 10.93 Comm | 0.0091083 | 0.0091083 | 0.0091083 | 0.0 | 3.43 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.11 Other | | 0.02222 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 Neighbor list builds = 98 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 : 1457773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457773 -389.15241 -389.15241 -294.53688 -103.52518 -20.693734 -759.39173 -389.15241 0 1457800 -389.15922 -389.15922 -66.300917 -8.4739351 -106.9951 -83.433714 -389.15922 0 1457900 -389.1601 -389.1601 -18.168254 11.423918 -13.417294 -52.511384 -389.1601 0 1458000 -389.16011 -389.16011 -1.8962348 -3.1066661 -0.096457971 -2.4855802 -389.16011 0 1458100 -389.16012 -389.16012 -0.059187178 -0.03731411 -0.19090267 0.050655247 -389.16012 0 1458200 -389.16012 -389.16012 0.33517596 0.27103728 0.40912156 0.32536904 -389.16012 0 1458300 -389.16012 -389.16012 0.0046951429 -0.002101568 0.017501176 -0.0013141789 -389.16012 0 1458400 -389.16012 -389.16012 1.0386192e-06 -5.981619e-07 -4.8515045e-07 4.1991698e-06 -389.16012 0 1458500 -389.16012 -389.16012 1.695373e-06 2.155039e-06 1.1840129e-06 1.747067e-06 -389.16012 0 1458551 -389.16012 -389.16012 -5.0056777e-09 -6.7150067e-09 -1.5203768e-08 6.9017412e-09 -389.16012 0 Loop time of 0.476968 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 = -389.152409604 -389.160116089 -389.160116089 Force two-norm initial, final = 0.948242 8.50558e-11 Force max component initial, final = 0.903124 1.84068e-11 Final line search alpha, max atom move = 1 1.84068e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3889 | 0.3889 | 0.3889 | 0.0 | 81.54 Neigh | 0.029425 | 0.029425 | 0.029425 | 0.0 | 6.17 Comm | 0.015447 | 0.015447 | 0.015447 | 0.0 | 3.24 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.12 Other | | 0.0425 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 102 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 : 1458551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458551 -389.26203 -389.26203 -306.12766 -128.0985 -83.124603 -707.15987 -389.26203 0 1458600 -389.2686 -389.2686 -6.2475674 15.170091 8.2882904 -42.201084 -389.2686 0 1458700 -389.26885 -389.26885 -3.5229137 -7.2962551 -9.8496891 6.5772032 -389.26885 0 1458800 -389.26886 -389.26886 -0.13076091 -0.58092027 0.012110923 0.17652662 -389.26886 0 1458900 -389.26886 -389.26886 0.036868453 0.037368644 0.034894434 0.038342281 -389.26886 0 1459000 -389.26886 -389.26886 -0.00031606158 -0.0059077312 0.005341122 -0.0003815756 -389.26886 0 1459100 -389.26886 -389.26886 -2.8012767e-05 -3.1976933e-05 -2.4617954e-05 -2.7443414e-05 -389.26886 0 1459126 -389.26886 -389.26886 -3.9389707e-07 -6.0450291e-06 6.208562e-06 -1.3452241e-06 -389.26886 0 Loop time of 0.367307 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262026019 -389.268856723 -389.268856723 Force two-norm initial, final = 0.901958 2.22748e-08 Force max component initial, final = 0.84055 7.37589e-09 Final line search alpha, max atom move = 1 7.37589e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28559 | 0.28559 | 0.28559 | 0.0 | 77.75 Neigh | 0.037292 | 0.037292 | 0.037292 | 0.0 | 10.15 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.42 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.12 Other | | 0.03131 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459126 -389.35864 -389.35864 -257.00735 -131.94867 -87.065484 -552.0079 -389.35864 0 1459200 -389.36344 -389.36344 -4.0230199 30.203189 14.51796 -56.790209 -389.36344 0 1459300 -389.36349 -389.36349 -0.95285658 0.22090193 3.5410597 -6.6205313 -389.36349 0 1459400 -389.3635 -389.3635 0.13626584 -0.040387759 0.32008609 0.1290992 -389.3635 0 1459500 -389.3635 -389.3635 -0.014759393 0.014561363 -0.036948562 -0.021890979 -389.3635 0 1459600 -389.3635 -389.3635 -0.00041462124 -0.0046547017 -0.0046669204 0.0080777584 -389.3635 0 1459700 -389.3635 -389.3635 0.0018718305 0.0026076076 0.0015009026 0.0015069812 -389.3635 0 1459800 -389.3635 -389.3635 -5.624754e-08 5.9020766e-07 -3.6457336e-08 -7.2249295e-07 -389.3635 0 1459900 -389.3635 -389.3635 3.6278316e-08 4.7753894e-08 4.2457118e-08 1.8623935e-08 -389.3635 0 1459935 -389.3635 -389.3635 1.7728532e-08 6.7256496e-09 3.0719196e-08 1.5740749e-08 -389.3635 0 Loop time of 0.500638 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 = -389.358642487 -389.363499192 -389.363499192 Force two-norm initial, final = 0.724112 5.33284e-11 Force max component initial, final = 0.655846 3.64839e-11 Final line search alpha, max atom move = 1 3.64839e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40633 | 0.40633 | 0.40633 | 0.0 | 81.16 Neigh | 0.033324 | 0.033324 | 0.033324 | 0.0 | 6.66 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 3.23 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.13 Other | | 0.04406 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1459935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459935 -389.43196 -389.43196 -170.9217 -81.278169 -58.472817 -373.0141 -389.43196 0 1460000 -389.43473 -389.43473 5.186942 6.1964131 10.893991 -1.5295783 -389.43473 0 1460100 -389.43477 -389.43477 -0.25263691 0.21222227 0.72385713 -1.6939901 -389.43477 0 1460200 -389.43477 -389.43477 0.11881702 0.57848785 -0.075685363 -0.14635144 -389.43477 0 1460300 -389.43477 -389.43477 -0.019326969 -0.077443033 -1.6308673e-05 0.019478436 -389.43477 0 1460308 -389.43477 -389.43477 -0.0097884861 -0.023306385 -0.0099608667 0.0039017933 -389.43477 0 Loop time of 0.238763 on 1 procs for 373 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 = -389.431960479 -389.434774895 -389.434774895 Force two-norm initial, final = 0.495374 4.57833e-05 Force max component initial, final = 0.443029 2.76714e-05 Final line search alpha, max atom move = 1 2.76714e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18631 | 0.18631 | 0.18631 | 0.0 | 78.03 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 10.04 Comm | 0.0080068 | 0.0080068 | 0.0080068 | 0.0 | 3.35 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.12 Other | | 0.02013 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1460308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460308 -389.47577 -389.47577 -70.638981 36.539077 -93.030344 -155.42568 -389.47577 0 1460400 -389.47671 -389.47671 -3.0597292 -2.3737748 -3.9255577 -2.8798551 -389.47671 0 1460500 -389.47671 -389.47671 -0.66211212 -1.0304437 -0.63809563 -0.31779707 -389.47671 0 1460600 -389.47671 -389.47671 -0.12724784 -0.28717339 0.0560099 -0.15058003 -389.47671 0 1460700 -389.47671 -389.47671 0.30478359 -0.15997104 0.85104926 0.22327255 -389.47671 0 1460800 -389.47671 -389.47671 0.080812291 0.087655636 0.076142977 0.07863826 -389.47671 0 1460900 -389.47671 -389.47671 0.21384284 0.36667183 0.020339387 0.25451729 -389.47671 0 1461000 -389.47671 -389.47671 0.11875058 0.22247443 0.071282251 0.062495062 -389.47671 0 1461100 -389.47671 -389.47671 -0.00020949988 -0.0054323107 -0.00026060652 0.0050644176 -389.47671 0 1461200 -389.47671 -389.47671 7.8342437e-05 -0.00031617587 0.00020483604 0.00034636714 -389.47671 0 1461262 -389.47671 -389.47671 -2.5088393e-05 -3.0025672e-05 -8.2957799e-07 -4.4409929e-05 -389.47671 0 Loop time of 0.572061 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475769046 -389.476712174 -389.476712174 Force two-norm initial, final = 0.246226 6.46116e-08 Force max component initial, final = 0.184553 5.27339e-08 Final line search alpha, max atom move = 1 5.27339e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49445 | 0.49445 | 0.49445 | 0.0 | 86.43 Neigh | 0.0050178 | 0.0050178 | 0.0050178 | 0.0 | 0.88 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 3.07 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.14 Other | | 0.05409 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1461262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461262 -389.48684 -389.48684 -62.931363 4.1809534 -114.74158 -78.233464 -389.48684 0 1461300 -389.48688 -389.48688 1.2095442 4.3453012 -0.09601702 -0.62065173 -389.48688 0 1461400 -389.48689 -389.48689 1.7323116 0.31987597 2.8849303 1.9921286 -389.48689 0 1461500 -389.48689 -389.48689 0.62132998 0.37259771 0.9938312 0.49756105 -389.48689 0 1461600 -389.48689 -389.48689 0.87615887 0.24007476 1.4177407 0.97066112 -389.48689 0 1461700 -389.48689 -389.48689 -0.011585346 -0.0079469107 -0.076124824 0.049315698 -389.48689 0 1461800 -389.48689 -389.48689 -0.043003877 0.0036848293 -0.0024627568 -0.1302337 -389.48689 0 1461900 -389.48689 -389.48689 -0.018306152 0.0015185781 -0.03947027 -0.016966762 -389.48689 0 1462000 -389.48689 -389.48689 2.4580894e-05 -0.00013591817 -0.0022596858 0.0024693467 -389.48689 0 1462100 -389.48689 -389.48689 1.1828882e-07 -7.3777524e-07 -1.3141946e-06 2.4068363e-06 -389.48689 0 1462200 -389.48689 -389.48689 -2.0674793e-11 3.9374995e-08 -5.2460461e-08 1.3023442e-08 -389.48689 0 1462260 -389.48689 -389.48689 2.5642231e-08 3.9943001e-08 1.6059998e-09 3.5377691e-08 -389.48689 0 Loop time of 0.57008 on 1 procs for 998 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486837857 -389.486888329 -389.486888329 Force two-norm initial, final = 0.16571 6.35685e-11 Force max component initial, final = 0.136227 4.74144e-11 Final line search alpha, max atom move = 1 4.74144e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49683 | 0.49683 | 0.49683 | 0.0 | 87.15 Neigh | 0.0022781 | 0.0022781 | 0.0022781 | 0.0 | 0.40 Comm | 0.01677 | 0.01677 | 0.01677 | 0.0 | 2.94 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.05329 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1462260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462260 -389.46418 -389.46418 20.642056 78.874655 -65.662386 48.713898 -389.46418 0 1462300 -389.46474 -389.46474 -0.28076847 -0.037594349 -0.46215352 -0.34255755 -389.46474 0 1462400 -389.46474 -389.46474 -0.20676785 -0.37275124 -0.046070288 -0.20148204 -389.46474 0 1462500 -389.46474 -389.46474 -0.14977702 -0.58250919 0.0050275096 0.12815062 -389.46474 0 1462600 -389.46474 -389.46474 -0.47875266 -0.51566728 -0.47267092 -0.44791979 -389.46474 0 1462700 -389.46474 -389.46474 -0.06479765 0.0068588461 -0.054348195 -0.1469036 -389.46474 0 1462800 -389.46474 -389.46474 -0.020049561 -0.010163258 -0.015727191 -0.034258233 -389.46474 0 1462900 -389.46474 -389.46474 -0.010428884 -0.0033874437 -0.012181958 -0.015717251 -389.46474 0 1463000 -389.46474 -389.46474 0.0030302258 0.0022304267 0.0034690763 0.0033911744 -389.46474 0 1463100 -389.46474 -389.46474 -2.8079016e-05 -5.9987769e-07 -6.9661679e-05 -1.3975493e-05 -389.46474 0 1463200 -389.46474 -389.46474 -6.4704906e-09 -1.683195e-07 2.3945332e-07 -9.0545287e-08 -389.46474 0 1463300 -389.46474 -389.46474 6.8805962e-09 1.4480844e-08 1.590082e-08 -9.7398756e-09 -389.46474 0 1463388 -389.46474 -389.46474 -3.0529576e-09 -1.6904337e-09 4.3607828e-09 -1.1829222e-08 -389.46474 0 Loop time of 0.648057 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464184962 -389.464744626 -389.464744626 Force two-norm initial, final = 0.167773 1.79106e-11 Force max component initial, final = 0.0936358 1.40431e-11 Final line search alpha, max atom move = 1 1.40431e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56627 | 0.56627 | 0.56627 | 0.0 | 87.38 Neigh | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.12 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 2.94 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.13 Other | | 0.06092 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1463388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463388 -389.41358 -389.41358 109.28756 66.063797 9.9162983 251.8826 -389.41358 0 1463400 -389.41507 -389.41507 -9.1401594 -8.6450309 -7.7391384 -11.036309 -389.41507 0 1463500 -389.41522 -389.41522 1.0567525 0.50542066 0.15232636 2.5125105 -389.41522 0 1463600 -389.41523 -389.41523 0.43873618 0.10117323 0.75029905 0.46473624 -389.41523 0 1463700 -389.41523 -389.41523 0.25259184 0.17844423 -0.019928264 0.59925957 -389.41523 0 1463800 -389.41523 -389.41523 0.023170922 0.14843346 -0.1779299 0.099009212 -389.41523 0 1463900 -389.41523 -389.41523 0.0042276225 0.020320159 0.0090521151 -0.016689407 -389.41523 0 1464000 -389.41523 -389.41523 0.038587306 0.042728253 0.025976687 0.047056979 -389.41523 0 1464027 -389.41523 -389.41523 0.00080291081 0.0034437607 -0.015880413 0.014845385 -389.41523 0 Loop time of 0.389056 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413583663 -389.415227719 -389.415227719 Force two-norm initial, final = 0.348795 2.702e-05 Force max component initial, final = 0.299031 1.88563e-05 Final line search alpha, max atom move = 1 1.88563e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 83.11 Neigh | 0.016747 | 0.016747 | 0.016747 | 0.0 | 4.30 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.12 Other | | 0.03616 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 58 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 : 1464027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464027 -389.34305 -389.34305 165.94843 36.770271 63.526912 397.54812 -389.34305 0 1464100 -389.34573 -389.34573 -2.7727715 -3.1206507 0.18640343 -5.3840671 -389.34573 0 1464200 -389.34575 -389.34575 -0.64779305 -0.1777431 -1.4284263 -0.33720978 -389.34575 0 1464300 -389.34575 -389.34575 -0.87953437 -0.45234066 -1.3406269 -0.84563557 -389.34575 0 1464400 -389.34576 -389.34576 4.1650555 1.4778972 5.9943831 5.0228863 -389.34576 0 1464500 -389.34576 -389.34576 0.048157691 0.036933687 0.048115048 0.059424338 -389.34576 0 1464600 -389.34576 -389.34576 0.035955256 0.035269468 0.045810801 0.026785498 -389.34576 0 1464700 -389.34576 -389.34576 0.0034136679 0.004434538 0.00029394647 0.0055125192 -389.34576 0 1464800 -389.34576 -389.34576 -7.6067389e-05 -0.001784597 0.0037045747 -0.0021481799 -389.34576 0 1464900 -389.34576 -389.34576 1.5761791e-08 -2.3150992e-07 -9.5857012e-07 1.2373654e-06 -389.34576 0 1465000 -389.34576 -389.34576 1.0977159e-08 -3.8255542e-08 -5.073558e-08 1.219226e-07 -389.34576 0 1465017 -389.34576 -389.34576 -2.3411818e-08 -2.2449752e-08 -2.4567904e-08 -2.3217797e-08 -389.34576 0 Loop time of 0.59522 on 1 procs for 990 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343047341 -389.345755976 -389.345755976 Force two-norm initial, final = 0.519988 5.32018e-11 Force max component initial, final = 0.472035 2.91775e-11 Final line search alpha, max atom move = 1 2.91775e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50339 | 0.50339 | 0.50339 | 0.0 | 84.57 Neigh | 0.017504 | 0.017504 | 0.017504 | 0.0 | 2.94 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 3.09 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.13 Other | | 0.05505 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465017 -389.26151 -389.26151 209.92059 32.44426 97.813083 499.50443 -389.26151 0 1465100 -389.26507 -389.26507 3.1342014 4.7767825 5.9664381 -1.3406163 -389.26507 0 1465200 -389.26511 -389.26511 0.96959779 1.4560434 0.075398499 1.3773514 -389.26511 0 1465300 -389.26511 -389.26511 0.15809374 0.1349194 0.32880241 0.01055942 -389.26511 0 1465400 -389.26511 -389.26511 0.18951109 0.19762904 0.16935945 0.20154477 -389.26511 0 1465500 -389.26511 -389.26511 0.020958713 0.028802361 0.051185002 -0.017111223 -389.26511 0 1465600 -389.26511 -389.26511 0.0016256003 0.0037384398 0.0037001993 -0.0025618383 -389.26511 0 1465671 -389.26511 -389.26511 -0.00036142217 0.00018642165 0.00013955305 -0.0014102412 -389.26511 0 Loop time of 0.402178 on 1 procs for 654 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 = -389.261505945 -389.265110237 -389.265110237 Force two-norm initial, final = 0.645417 4.55899e-06 Force max component initial, final = 0.593231 1.67469e-06 Final line search alpha, max atom move = 1 1.67469e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32935 | 0.32935 | 0.32935 | 0.0 | 81.89 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 5.81 Comm | 0.012905 | 0.012905 | 0.012905 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 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: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465671 -389.17904 -389.17904 222.5462 36.956511 107.03734 523.64474 -389.17904 0 1465700 -389.18245 -389.18245 39.610299 -17.175395 24.379931 111.62636 -389.18245 0 1465800 -389.18273 -389.18273 -0.65297072 0.5137363 -0.051842889 -2.4208056 -389.18273 0 1465900 -389.18273 -389.18273 -0.22865821 -0.2418327 -0.22130778 -0.22283415 -389.18273 0 1466000 -389.18273 -389.18273 0.078257003 0.24031395 -0.058443286 0.052900345 -389.18273 0 1466100 -389.18273 -389.18273 -0.0021689402 0.016751188 -0.012568781 -0.010689227 -389.18273 0 1466200 -389.18273 -389.18273 -0.0013762007 -0.0015753005 -0.0010157675 -0.0015375342 -389.18273 0 1466281 -389.18273 -389.18273 5.4031786e-07 4.716077e-06 8.4032737e-07 -3.9354508e-06 -389.18273 0 Loop time of 0.379924 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179040485 -389.182732279 -389.182732279 Force two-norm initial, final = 0.673393 1.54924e-08 Force max component initial, final = 0.622091 5.60505e-09 Final line search alpha, max atom move = 1 5.60505e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30916 | 0.30916 | 0.30916 | 0.0 | 81.37 Neigh | 0.024644 | 0.024644 | 0.024644 | 0.0 | 6.49 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.21 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.12 Other | | 0.03337 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1466281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466281 -389.24672 -389.24672 -137.10747 -13.42302 -59.068152 -338.83124 -389.24672 0 1466300 -389.24828 -389.24828 -18.343538 -18.819669 -19.749244 -16.4617 -389.24828 0 1466400 -389.24851 -389.24851 -11.499455 -9.860687 -5.8684693 -18.769207 -389.24851 0 1466500 -389.24852 -389.24852 0.97661227 1.9175653 0.47941485 0.53285666 -389.24852 0 1466600 -389.24852 -389.24852 0.061300877 -0.0034677079 0.26689661 -0.079526275 -389.24852 0 1466700 -389.24852 -389.24852 -0.00036252781 0.0013234594 -0.0016557875 -0.0007552553 -389.24852 0 1466800 -389.24852 -389.24852 -2.0459559e-05 -1.3670404e-05 4.1352403e-06 -5.1843512e-05 -389.24852 0 1466805 -389.24852 -389.24852 0.0015622415 0.002422982 -0.0010936804 0.0033574229 -389.24852 0 Loop time of 0.358674 on 1 procs for 524 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 = -389.246716334 -389.248516277 -389.248516277 Force two-norm initial, final = 0.433283 5.12033e-06 Force max component initial, final = 0.402669 3.99036e-06 Final line search alpha, max atom move = 1 3.99036e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29313 | 0.29313 | 0.29313 | 0.0 | 81.72 Neigh | 0.026488 | 0.026488 | 0.026488 | 0.0 | 7.38 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 2.83 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.11 Other | | 0.02841 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466805 -389.17405 -389.17405 177.61543 16.877643 85.116645 430.85202 -389.17405 0 1466900 -389.17648 -389.17648 15.045982 22.527616 8.246359 14.36397 -389.17648 0 1467000 -389.17652 -389.17652 -4.1560029 -3.6918143 -2.8803677 -5.8958267 -389.17652 0 1467100 -389.17652 -389.17652 -0.85306455 -0.8841232 -0.91499405 -0.7600764 -389.17652 0 1467200 -389.17653 -389.17653 -0.10736228 -0.24524106 -0.1031468 0.026301011 -389.17653 0 1467300 -389.17653 -389.17653 -0.02302214 -0.029075073 -0.012053555 -0.027937792 -389.17653 0 1467400 -389.17653 -389.17653 -0.030858377 -0.037224803 -0.02745487 -0.027895459 -389.17653 0 1467500 -389.17653 -389.17653 -0.0059766062 -0.0093315243 -0.0034791875 -0.0051191067 -389.17653 0 1467600 -389.17653 -389.17653 -3.8229004e-05 -0.0002441593 0.00029912618 -0.00016965389 -389.17653 0 1467700 -389.17653 -389.17653 -1.3226288e-06 -1.8427207e-06 -1.3104966e-06 -8.1466898e-07 -389.17653 0 1467800 -389.17653 -389.17653 7.3825695e-09 9.6172789e-09 4.5219141e-08 -3.2688712e-08 -389.17653 0 1467877 -389.17653 -389.17653 -3.4901285e-10 -1.3386423e-08 2.4349986e-09 9.9043861e-09 -389.17653 0 Loop time of 0.637362 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174050999 -389.176525694 -389.176525694 Force two-norm initial, final = 0.551557 2.05181e-11 Force max component initial, final = 0.511906 1.59098e-11 Final line search alpha, max atom move = 1 1.59098e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54181 | 0.54181 | 0.54181 | 0.0 | 85.01 Neigh | 0.017299 | 0.017299 | 0.017299 | 0.0 | 2.71 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 3.03 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.05795 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1467877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467877 -389.11258 -389.11258 165.62412 50.964858 66.278289 379.62921 -389.11258 0 1467900 -389.11429 -389.11429 60.063334 11.879333 50.778724 117.53194 -389.11429 0 1468000 -389.11448 -389.11448 3.0687355 -0.46635995 11.369203 -1.6966369 -389.11448 0 1468100 -389.11449 -389.11449 -0.097441563 -0.76196129 0.072087756 0.39754885 -389.11449 0 1468200 -389.11449 -389.11449 -0.067499869 -0.15471588 0.20463493 -0.25241865 -389.11449 0 1468300 -389.11449 -389.11449 0.0025531321 0.0071716057 0.0040600858 -0.0035722951 -389.11449 0 1468400 -389.11449 -389.11449 0.022243034 0.015639295 0.031848865 0.019240941 -389.11449 0 1468500 -389.11449 -389.11449 0.0042655269 0.0036354486 0.0045760495 0.0045850826 -389.11449 0 1468600 -389.11449 -389.11449 -0.00013247292 -0.0020907465 -0.0017870819 0.0034804096 -389.11449 0 1468700 -389.11449 -389.11449 -5.4693513e-07 -6.0706063e-06 4.412889e-06 1.6911857e-08 -389.11449 0 1468800 -389.11449 -389.11449 2.8922114e-09 4.6786202e-09 1.4859327e-08 -1.0861313e-08 -389.11449 0 1468857 -389.11449 -389.11449 -8.8515128e-10 2.4016318e-09 -3.7408883e-09 -1.3161974e-09 -389.11449 0 Loop time of 0.594985 on 1 procs for 980 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 = -389.112583299 -389.114488533 -389.114488533 Force two-norm initial, final = 0.486066 7.95667e-12 Force max component initial, final = 0.451171 4.44746e-12 Final line search alpha, max atom move = 1 4.44746e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4919 | 0.4919 | 0.4919 | 0.0 | 82.67 Neigh | 0.031066 | 0.031066 | 0.031066 | 0.0 | 5.22 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 3.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.12 Other | | 0.05247 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468857 -389.06509 -389.06509 106.90828 -14.317837 29.562562 305.48011 -389.06509 0 1468900 -389.06615 -389.06615 -1.4938842 -0.22515739 -6.730047 2.4735517 -389.06615 0 1469000 -389.06624 -389.06624 -0.42569033 -0.4141019 -0.39373379 -0.4692353 -389.06624 0 1469100 -389.06624 -389.06624 -0.23808788 -0.052607817 0.22600999 -0.88766581 -389.06624 0 1469200 -389.06624 -389.06624 0.047803985 0.061870888 0.040401401 0.041139665 -389.06624 0 1469300 -389.06624 -389.06624 1.886807e-06 -5.113118e-05 8.0502608e-05 -2.3711007e-05 -389.06624 0 1469400 -389.06624 -389.06624 2.0291177e-08 2.4405402e-08 9.4601992e-08 -5.8133864e-08 -389.06624 0 1469461 -389.06624 -389.06624 7.9455532e-08 8.4082633e-08 9.0368929e-08 6.3915036e-08 -389.06624 0 Loop time of 0.37214 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065088595 -389.066241075 -389.066241075 Force two-norm initial, final = 0.382361 1.84397e-10 Force max component initial, final = 0.363148 1.07457e-10 Final line search alpha, max atom move = 1 1.07457e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30718 | 0.30718 | 0.30718 | 0.0 | 82.55 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 5.28 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 3.16 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.12 Other | | 0.03299 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1469461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469461 -389.02831 -389.02831 80.620282 -14.563112 2.9137971 253.51016 -389.02831 0 1469500 -389.02901 -389.02901 2.1915748 8.570907 -5.0416655 3.0454829 -389.02901 0 1469600 -389.02906 -389.02906 -0.27314195 -0.50432544 -1.0962957 0.78119527 -389.02906 0 1469700 -389.02906 -389.02906 -0.60732478 0.3512726 -0.28118575 -1.8920612 -389.02906 0 1469800 -389.02906 -389.02906 0.039650547 -0.19709819 0.071980349 0.24406949 -389.02906 0 1469900 -389.02906 -389.02906 -0.0076639377 -0.01155266 0.0063794103 -0.017818563 -389.02906 0 1470000 -389.02906 -389.02906 -0.011924082 -0.0059873862 -0.018783813 -0.011001048 -389.02906 0 1470100 -389.02906 -389.02906 -0.0013786146 0.0043422287 -0.0039041982 -0.0045738742 -389.02906 0 1470200 -389.02906 -389.02906 0.0085060057 0.0065190087 0.011428844 0.0075701646 -389.02906 0 1470300 -389.02906 -389.02906 2.1273658e-06 -0.00010965503 9.4072713e-05 2.196441e-05 -389.02906 0 1470400 -389.02906 -389.02906 3.6397211e-09 -1.3549786e-08 -4.0645592e-08 6.5114541e-08 -389.02906 0 1470500 -389.02906 -389.02906 1.6096532e-10 -2.9990652e-09 -3.4420672e-09 6.9240284e-09 -389.02906 0 1470546 -389.02906 -389.02906 3.2450484e-09 9.6426313e-10 4.6278562e-09 4.1430259e-09 -389.02906 0 Loop time of 0.655044 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 = -389.028311982 -389.029057399 -389.029057399 Force two-norm initial, final = 0.314031 7.57917e-12 Force max component initial, final = 0.301424 5.50391e-12 Final line search alpha, max atom move = 1 5.50391e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55522 | 0.55522 | 0.55522 | 0.0 | 84.76 Neigh | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.83 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 3.04 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.13 Other | | 0.06032 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 64 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 : 1470546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470546 -389.00431 -389.00431 145.58431 157.25831 15.822279 263.67233 -389.00431 0 1470600 -389.00501 -389.00501 -2.1883363 -1.2211819 -2.7353996 -2.6084273 -389.00501 0 1470700 -389.00504 -389.00504 0.97350203 1.6986518 0.17803106 1.0438233 -389.00504 0 1470800 -389.00504 -389.00504 1.1391398 -2.560991 3.3010754 2.6773349 -389.00504 0 1470900 -389.00505 -389.00505 0.20435253 0.19102975 0.21799129 0.20403653 -389.00505 0 1471000 -389.00505 -389.00505 -0.16874948 -0.12655694 -0.25352416 -0.12616735 -389.00505 0 1471100 -389.00505 -389.00505 -0.0014397143 -0.0025755775 -0.0016339497 -0.00010961568 -389.00505 0 1471200 -389.00505 -389.00505 -0.0018321479 -0.0016552575 0.00027513161 -0.0041163179 -389.00505 0 1471300 -389.00505 -389.00505 2.2807117e-07 1.401937e-05 -1.0597996e-05 -2.7371605e-06 -389.00505 0 1471377 -389.00505 -389.00505 2.3512289e-06 2.5034545e-06 1.7366226e-06 2.8136094e-06 -389.00505 0 Loop time of 0.503144 on 1 procs for 831 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 = -389.004311957 -389.005050594 -389.005050594 Force two-norm initial, final = 0.373535 4.96442e-09 Force max component initial, final = 0.313555 3.34591e-09 Final line search alpha, max atom move = 1 3.34591e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41884 | 0.41884 | 0.41884 | 0.0 | 83.24 Neigh | 0.022147 | 0.022147 | 0.022147 | 0.0 | 4.40 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 3.13 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.14 Other | | 0.04556 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471377 -388.99567 -388.99567 110.92505 113.03664 14.079853 205.65865 -388.99567 0 1471400 -388.99595 -388.99595 -3.0047853 -9.4271872 -11.690877 12.103709 -388.99595 0 1471500 -388.99602 -388.99602 0.45036202 0.87027883 0.54442888 -0.063621656 -388.99602 0 1471600 -388.99602 -388.99602 -0.13832074 -0.24083691 0.22904749 -0.4031728 -388.99602 0 1471700 -388.99602 -388.99602 -0.40344213 -0.3739828 -0.61771784 -0.21862575 -388.99602 0 1471800 -388.99602 -388.99602 -0.11632623 -0.10446962 -0.0092049769 -0.23530409 -388.99602 0 1471900 -388.99602 -388.99602 -0.044295604 -0.020333456 -0.00076767481 -0.11178568 -388.99602 0 1471970 -388.99602 -388.99602 -0.021646189 -0.044443204 0.016597017 -0.037092381 -388.99602 0 Loop time of 0.357975 on 1 procs for 593 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 = -388.995669782 -388.996020892 -388.996020892 Force two-norm initial, final = 0.282733 7.52969e-05 Force max component initial, final = 0.244628 5.28699e-05 Final line search alpha, max atom move = 1 5.28699e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30034 | 0.30034 | 0.30034 | 0.0 | 83.90 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 3.98 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 3.08 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03178 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 1471970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471970 -388.99792 -388.99792 2.2349135 -81.302453 0.54222121 87.464972 -388.99792 0 1472000 -388.99798 -388.99798 3.6128123 1.3120715 4.596191 4.9301743 -388.99798 0 1472100 -388.99798 -388.99798 -0.76036119 -0.87843069 -2.2813481 0.87869522 -388.99798 0 1472200 -388.99799 -388.99799 0.30860187 0.46767751 0.024480236 0.43364785 -388.99799 0 1472300 -388.99799 -388.99799 -0.015618697 -0.033269052 -0.0077856668 -0.005801371 -388.99799 0 1472400 -388.99799 -388.99799 -0.0035041883 -0.02226192 -0.0026185631 0.014367918 -388.99799 0 1472500 -388.99799 -388.99799 -4.4891345e-05 -5.0729876e-05 -4.5945844e-05 -3.7998315e-05 -388.99799 0 1472600 -388.99799 -388.99799 -1.2998043e-07 1.5925017e-06 -5.0179737e-07 -1.4806456e-06 -388.99799 0 1472700 -388.99799 -388.99799 -1.4203611e-08 -2.5031523e-08 6.3683798e-10 -1.8216149e-08 -388.99799 0 1472800 -388.99799 -388.99799 -1.1565682e-08 -3.1984624e-08 1.2892038e-08 -1.5604461e-08 -388.99799 0 1472812 -388.99799 -388.99799 9.9007372e-09 5.7981056e-09 1.2335382e-08 1.1568724e-08 -388.99799 0 Loop time of 0.492699 on 1 procs for 842 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 = -388.997917776 -388.997985774 -388.997985774 Force two-norm initial, final = 0.143749 2.26781e-11 Force max component initial, final = 0.104058 1.46759e-11 Final line search alpha, max atom move = 1 1.46759e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42711 | 0.42711 | 0.42711 | 0.0 | 86.69 Neigh | 0.0046852 | 0.0046852 | 0.0046852 | 0.0 | 0.95 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 2.98 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.13 Other | | 0.04545 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1472812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472812 -389.01425 -389.01425 -29.480065 -135.24143 6.3803919 40.420843 -389.01425 0 1472900 -389.01442 -389.01442 -0.21955521 -0.49494344 -0.67814384 0.51442165 -389.01442 0 1473000 -389.01442 -389.01442 -0.05932503 -0.065865641 -0.054767414 -0.057342033 -389.01442 0 1473100 -389.01442 -389.01442 -5.3757121e-05 -5.6814717e-05 -1.4282182e-05 -9.0174463e-05 -389.01442 0 1473200 -389.01442 -389.01442 3.9183544e-07 4.9591359e-07 -7.3193859e-08 7.5278657e-07 -389.01442 0 1473220 -389.01442 -389.01442 -2.2425145e-08 1.114567e-07 -1.2893231e-07 -4.979983e-08 -389.01442 0 Loop time of 0.238264 on 1 procs for 408 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 = -389.014246523 -389.014424111 -389.014424111 Force two-norm initial, final = 0.175987 2.44224e-09 Force max component initial, final = 0.160902 6.42531e-10 Final line search alpha, max atom move = 1 6.42531e-10 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20501 | 0.20501 | 0.20501 | 0.0 | 86.04 Neigh | 0.0041025 | 0.0041025 | 0.0041025 | 0.0 | 1.72 Comm | 0.007072 | 0.007072 | 0.007072 | 0.0 | 2.97 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.15 Other | | 0.02165 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14315 ave 14315 max 14315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14315 Ave neighs/atom = 123.405 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 : 1473220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473220 -389.04287 -389.04287 -56.348947 1.1507923 -10.021798 -160.17583 -389.04287 0 1473300 -389.04329 -389.04329 -2.1247429 -2.0304444 -3.2701296 -1.0736547 -389.04329 0 1473400 -389.04329 -389.04329 0.035393759 -0.0067044901 0.044581866 0.0683039 -389.04329 0 1473500 -389.04329 -389.04329 0.0026209939 0.016826911 0.0046695983 -0.013633528 -389.04329 0 1473600 -389.04329 -389.04329 0.019563925 0.043835992 -0.051829284 0.066685066 -389.04329 0 1473700 -389.04329 -389.04329 0.0020701564 0.0076082621 -0.00186457 0.00046677704 -389.04329 0 1473800 -389.04329 -389.04329 0.00050466476 0.00037204699 0.00060239212 0.00053955517 -389.04329 0 1473900 -389.04329 -389.04329 5.1064298e-06 6.5200444e-06 8.234434e-06 5.6481109e-07 -389.04329 0 1474000 -389.04329 -389.04329 -2.565871e-09 -7.6830129e-09 -4.466926e-09 4.4523259e-09 -389.04329 0 1474077 -389.04329 -389.04329 -5.0936434e-09 -4.8595223e-09 -6.9176234e-09 -3.5037845e-09 -389.04329 0 Loop time of 0.512961 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 = -389.042874634 -389.043292547 -389.043292547 Force two-norm initial, final = 0.203274 2.32271e-11 Force max component initial, final = 0.19056 8.22873e-12 Final line search alpha, max atom move = 1 8.22873e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43643 | 0.43643 | 0.43643 | 0.0 | 85.08 Neigh | 0.013989 | 0.013989 | 0.013989 | 0.0 | 2.73 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 3.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.13 Other | | 0.0463 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14323 ave 14323 max 14323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14323 Ave neighs/atom = 123.474 Neighbor list builds = 48 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 : 1474077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474077 -389.08066 -389.08066 -73.184421 19.479138 -30.123206 -208.90919 -389.08066 0 1474100 -389.08131 -389.08131 -9.1404574 -38.805036 -0.30499115 11.688655 -389.08131 0 1474200 -389.08136 -389.08136 1.0047281 -2.051728 1.2463403 3.819572 -389.08136 0 1474300 -389.08136 -389.08136 0.16885687 0.20529712 0.17727172 0.12400178 -389.08136 0 1474400 -389.08136 -389.08136 0.18660664 0.18642927 0.24432981 0.12906083 -389.08136 0 1474500 -389.08136 -389.08136 -0.0032829897 0.0052986902 0.00036776851 -0.015515428 -389.08136 0 1474600 -389.08136 -389.08136 -0.018883614 -0.010063674 -0.011516006 -0.035071161 -389.08136 0 1474700 -389.08136 -389.08136 -0.0027215097 -0.0014200716 -0.0038483769 -0.0028960805 -389.08136 0 1474800 -389.08136 -389.08136 2.3155095e-06 5.9873131e-05 -4.4853261e-05 -8.0733407e-06 -389.08136 0 1474900 -389.08136 -389.08136 -2.796388e-07 -2.3416027e-07 -2.2596087e-07 -3.7879527e-07 -389.08136 0 1475000 -389.08136 -389.08136 -6.4631203e-09 -2.8747289e-08 1.2995036e-08 -3.6371076e-09 -389.08136 0 1475100 -389.08136 -389.08136 -7.8759516e-09 -8.2069133e-09 -6.3614512e-09 -9.0594902e-09 -389.08136 0 1475161 -389.08136 -389.08136 2.2529221e-09 1.7345854e-09 1.7797913e-09 3.2443896e-09 -389.08136 0 Loop time of 0.647122 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 = -389.080655036 -389.081360859 -389.081360859 Force two-norm initial, final = 0.267478 5.13836e-12 Force max component initial, final = 0.248515 3.85968e-12 Final line search alpha, max atom move = 1 3.85968e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5564 | 0.5564 | 0.5564 | 0.0 | 85.98 Neigh | 0.010909 | 0.010909 | 0.010909 | 0.0 | 1.69 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.13 Other | | 0.05956 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1475161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475161 -389.12952 -389.12952 -156.74058 -107.88766 -69.334042 -293.00004 -389.12952 0 1475200 -389.13087 -389.13087 0.6737534 -3.5676651 4.5430021 1.0459231 -389.13087 0 1475300 -389.13092 -389.13092 -0.4913248 -0.83523795 -0.51034379 -0.12839267 -389.13092 0 1475400 -389.13092 -389.13092 0.39216097 0.4378045 0.46446789 0.27421053 -389.13092 0 1475500 -389.13092 -389.13092 0.52732666 0.80692115 0.067899314 0.70715951 -389.13092 0 1475600 -389.13092 -389.13092 -0.093880177 -0.087738829 -0.11543747 -0.078464229 -389.13092 0 Loop time of 0.276538 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129517953 -389.130924904 -389.130924904 Force two-norm initial, final = 0.400864 0.000196579 Force max component initial, final = 0.348504 0.000137267 Final line search alpha, max atom move = 1 0.000137267 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22685 | 0.22685 | 0.22685 | 0.0 | 82.03 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 5.84 Comm | 0.0086858 | 0.0086858 | 0.0086858 | 0.0 | 3.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.12 Other | | 0.02446 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1475600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475600 -389.18712 -389.18712 -152.77899 -70.190846 -75.862663 -312.28346 -389.18712 0 1475700 -389.18884 -389.18884 3.5716412 6.7213418 4.753005 -0.75942325 -389.18884 0 1475800 -389.18885 -389.18885 1.0718312 2.2074716 0.78607394 0.22194809 -389.18885 0 1475900 -389.18885 -389.18885 0.87092501 -0.17714878 1.9082123 0.88171152 -389.18885 0 1476000 -389.18885 -389.18885 0.14235914 -0.33867342 -0.95465261 1.7204035 -389.18885 0 1476100 -389.18885 -389.18885 0.17105178 0.20900632 0.093386794 0.21076222 -389.18885 0 1476200 -389.18885 -389.18885 0.00065929385 -0.0027498081 -0.00095863342 0.0056863231 -389.18885 0 1476300 -389.18885 -389.18885 0.00043902647 0.0003738846 0.00050642504 0.00043676977 -389.18885 0 1476400 -389.18885 -389.18885 -2.2357706e-07 1.4367069e-06 -4.1029834e-07 -1.6971397e-06 -389.18885 0 1476491 -389.18885 -389.18885 5.6852713e-08 5.6320962e-08 6.1480272e-08 5.2756904e-08 -389.18885 0 Loop time of 0.530909 on 1 procs for 891 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187117852 -389.188847353 -389.188847353 Force two-norm initial, final = 0.416142 1.17732e-10 Force max component initial, final = 0.371355 7.30922e-11 Final line search alpha, max atom move = 1 7.30922e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4515 | 0.4515 | 0.4515 | 0.0 | 85.04 Neigh | 0.014556 | 0.014556 | 0.014556 | 0.0 | 2.74 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 3.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.13 Other | | 0.04804 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1476491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476491 -389.24805 -389.24805 -216.5793 -94.947523 -89.969756 -464.82064 -389.24805 0 1476500 -389.25026 -389.25026 -165.27747 -295.57823 -267.71655 67.462365 -389.25026 0 1476600 -389.25122 -389.25122 -3.0656558 1.6995216 -9.0894254 -1.8070637 -389.25122 0 1476700 -389.25125 -389.25125 0.10146978 0.98901196 -0.93238165 0.24777904 -389.25125 0 1476800 -389.25125 -389.25125 0.21789213 0.23645613 0.22343551 0.19378476 -389.25125 0 1476900 -389.25125 -389.25125 -0.0028904456 -0.0011758461 -0.0038877487 -0.0036077421 -389.25125 0 1477000 -389.25125 -389.25125 0.0035574362 0.003206612 -0.0073147663 0.014780463 -389.25125 0 1477100 -389.25125 -389.25125 -6.4658779e-05 0.00013739109 -0.00010922927 -0.00022213816 -389.25125 0 1477200 -389.25125 -389.25125 1.0628138e-06 -1.769945e-05 -8.5552899e-06 2.9443182e-05 -389.25125 0 1477300 -389.25125 -389.25125 -4.1483131e-06 -5.7782137e-06 -4.2401453e-06 -2.4265803e-06 -389.25125 0 1477374 -389.25125 -389.25125 -1.6495292e-08 -1.0274079e-08 -3.2894327e-08 -6.3174705e-09 -389.25125 0 Loop time of 0.536007 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 = -389.2480485 -389.251252178 -389.251252178 Force two-norm initial, final = 0.597501 4.19409e-11 Force max component initial, final = 0.552623 3.90889e-11 Final line search alpha, max atom move = 1 3.90889e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44693 | 0.44693 | 0.44693 | 0.0 | 83.38 Neigh | 0.024041 | 0.024041 | 0.024041 | 0.0 | 4.49 Comm | 0.016524 | 0.016524 | 0.016524 | 0.0 | 3.08 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.04775 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1477374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477374 -389.31318 -389.31318 -254.67054 -108.59243 -93.224421 -562.19477 -389.31318 0 1477400 -389.31668 -389.31668 -3.0830544 -19.862315 1.8526695 8.7604826 -389.31668 0 1477500 -389.31701 -389.31701 1.3347211 1.8842758 1.6910442 0.42884337 -389.31701 0 1477600 -389.31702 -389.31702 1.3810085 1.2113825 1.7115295 1.2201135 -389.31702 0 1477700 -389.31702 -389.31702 0.39589872 0.80976568 0.96823104 -0.59030057 -389.31702 0 1477800 -389.31702 -389.31702 0.015587371 0.0017973018 -0.19320745 0.23817226 -389.31702 0 1477900 -389.31702 -389.31702 0.00023537584 0.00066778721 -3.4376388e-05 7.2716685e-05 -389.31702 0 1478000 -389.31702 -389.31702 1.7148738e-06 -1.8908046e-05 1.527641e-05 8.7762567e-06 -389.31702 0 1478100 -389.31702 -389.31702 -1.065345e-06 -7.201982e-07 -6.3817701e-07 -1.8376597e-06 -389.31702 0 1478114 -389.31702 -389.31702 -3.6390646e-09 4.6526294e-08 5.7656871e-09 -6.3209175e-08 -389.31702 0 Loop time of 0.464373 on 1 procs for 740 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 = -389.313183326 -389.317016933 -389.317016933 Force two-norm initial, final = 0.712794 1.64556e-09 Force max component initial, final = 0.668125 3.66882e-10 Final line search alpha, max atom move = 1 3.66882e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38608 | 0.38608 | 0.38608 | 0.0 | 83.14 Neigh | 0.020912 | 0.020912 | 0.020912 | 0.0 | 4.50 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 3.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.12 Other | | 0.04221 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478114 -389.37332 -389.37332 -183.52624 -71.411361 -66.537189 -412.63016 -389.37332 0 1478200 -389.37567 -389.37567 -2.3579949 7.7601044 -10.50897 -4.3251191 -389.37567 0 1478300 -389.3757 -389.3757 1.7294803 2.1836519 1.1686897 1.8360993 -389.3757 0 1478400 -389.3757 -389.3757 0.79402597 0.45097005 0.89649329 1.0346146 -389.3757 0 1478500 -389.37571 -389.37571 0.11134338 -0.078289325 -0.22484213 0.6371616 -389.37571 0 1478600 -389.37571 -389.37571 -0.011096815 -0.01492785 -0.0013364036 -0.01702619 -389.37571 0 1478686 -389.37571 -389.37571 3.2193445e-05 0.00015233699 2.399132e-05 -7.9747975e-05 -389.37571 0 Loop time of 0.362943 on 1 procs for 572 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 = -389.373323388 -389.375705189 -389.375705189 Force two-norm initial, final = 0.526728 8.31601e-07 Force max component initial, final = 0.490179 2.3809e-07 Final line search alpha, max atom move = 1 2.3809e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29624 | 0.29624 | 0.29624 | 0.0 | 81.62 Neigh | 0.023074 | 0.023074 | 0.023074 | 0.0 | 6.36 Comm | 0.011506 | 0.011506 | 0.011506 | 0.0 | 3.17 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.13 Other | | 0.03158 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1478686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478686 -389.41613 -389.41613 -102.04065 -59.51939 -19.573034 -227.02954 -389.41613 0 1478700 -389.41707 -389.41707 -6.0641178 -10.922149 6.7396848 -14.009889 -389.41707 0 1478800 -389.41721 -389.41721 -1.8546774 -4.6388056 2.0537157 -2.9789424 -389.41721 0 1478900 -389.41721 -389.41721 -0.026113006 -0.36937157 0.028653918 0.26237863 -389.41721 0 1479000 -389.41721 -389.41721 0.29870639 0.22134536 0.43897646 0.23579734 -389.41721 0 1479100 -389.41721 -389.41721 -0.019441574 -0.0085988784 -0.0055648986 -0.044160946 -389.41721 0 1479110 -389.41721 -389.41721 -0.042931241 -0.047443249 -0.033209301 -0.048141172 -389.41721 0 Loop time of 0.269992 on 1 procs for 424 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 = -389.416131189 -389.417211391 -389.417211391 Force two-norm initial, final = 0.301009 0.000106898 Force max component initial, final = 0.269622 5.71762e-05 Final line search alpha, max atom move = 1 5.71762e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22137 | 0.22137 | 0.22137 | 0.0 | 81.99 Neigh | 0.016394 | 0.016394 | 0.016394 | 0.0 | 6.07 Comm | 0.0083849 | 0.0083849 | 0.0083849 | 0.0 | 3.11 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.13 Other | | 0.02343 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479110 -389.43396 -389.43396 -27.365559 -49.498881 34.167106 -66.764902 -389.43396 0 1479200 -389.43422 -389.43422 2.5246988 1.914554 3.9604803 1.699062 -389.43422 0 1479300 -389.43422 -389.43422 0.81641777 1.1658634 1.4344885 -0.15109858 -389.43422 0 1479400 -389.43422 -389.43422 0.49154388 0.73706417 0.39401492 0.34355255 -389.43422 0 1479500 -389.43423 -389.43423 -0.74479568 -0.63670852 -0.31470554 -1.282973 -389.43423 0 1479546 -389.43423 -389.43423 0.0081739551 0.012147668 0.0069992905 0.0053749066 -389.43423 0 Loop time of 0.263709 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433964106 -389.434225412 -389.434225412 Force two-norm initial, final = 0.119569 2.26683e-05 Force max component initial, final = 0.0792778 1.44234e-05 Final line search alpha, max atom move = 1 1.44234e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22288 | 0.22288 | 0.22288 | 0.0 | 84.52 Neigh | 0.0089893 | 0.0089893 | 0.0089893 | 0.0 | 3.41 Comm | 0.0080099 | 0.0080099 | 0.0080099 | 0.0 | 3.04 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.12 Other | | 0.02345 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1479546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479546 -389.42558 -389.42558 39.823537 22.902435 85.402263 11.165912 -389.42558 0 1479600 -389.42572 -389.42572 0.079759703 -0.11358889 0.25795835 0.094909647 -389.42572 0 1479700 -389.42572 -389.42572 0.019198461 0.076626396 -0.053104354 0.034073341 -389.42572 0 1479800 -389.42572 -389.42572 0.003643101 9.3337054e-05 0.01107955 -0.00024358381 -389.42572 0 1479900 -389.42572 -389.42572 -6.0354103e-05 -0.0003890172 0.00049587638 -0.00028792149 -389.42572 0 1479939 -389.42572 -389.42572 -7.5426953e-05 -7.1437993e-05 -7.3128063e-05 -8.1714804e-05 -389.42572 0 Loop time of 0.233752 on 1 procs for 393 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 = -389.425576415 -389.425716238 -389.425716238 Force two-norm initial, final = 0.116159 3.98137e-07 Force max component initial, final = 0.101399 9.70294e-08 Final line search alpha, max atom move = 1 9.70294e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20152 | 0.20152 | 0.20152 | 0.0 | 86.21 Neigh | 0.0037985 | 0.0037985 | 0.0037985 | 0.0 | 1.63 Comm | 0.0068963 | 0.0068963 | 0.0068963 | 0.0 | 2.95 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.11 Other | | 0.0212 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479939 -389.38671 -389.38671 128.3203 91.399854 110.26067 183.30039 -389.38671 0 1480000 -389.38803 -389.38803 0.59509644 1.0661697 0.21264025 0.50647937 -389.38803 0 1480100 -389.38805 -389.38805 -0.036807407 -0.059223376 -0.035688716 -0.015510129 -389.38805 0 1480200 -389.38805 -389.38805 0.18082543 0.20181198 0.14861117 0.19205315 -389.38805 0 1480267 -389.38805 -389.38805 -0.018210595 -0.02824844 -8.0709486e-05 -0.026302637 -389.38805 0 Loop time of 0.208306 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386709728 -389.388046637 -389.388046637 Force two-norm initial, final = 0.313659 4.60519e-05 Force max component initial, final = 0.217647 3.35482e-05 Final line search alpha, max atom move = 1 3.35482e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16802 | 0.16802 | 0.16802 | 0.0 | 80.66 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 7.42 Comm | 0.0067334 | 0.0067334 | 0.0067334 | 0.0 | 3.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.11 Other | | 0.01782 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1480267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480267 -389.31746 -389.31746 223.82341 136.46698 102.18737 432.8159 -389.31746 0 1480300 -389.32077 -389.32077 -4.2280031 -18.93171 6.7305849 -0.4828839 -389.32077 0 1480400 -389.32086 -389.32086 -0.51043864 -2.1844402 -1.9618855 2.6150097 -389.32086 0 1480500 -389.32086 -389.32086 -0.26628363 -0.53310355 -0.071047628 -0.19469971 -389.32086 0 1480600 -389.32086 -389.32086 0.19293468 0.184953 -0.026343057 0.4201941 -389.32086 0 1480700 -389.32086 -389.32086 0.041395705 0.044699663 0.03866469 0.040822762 -389.32086 0 1480800 -389.32086 -389.32086 0.00075677152 -0.0027252337 0.0016343048 0.0033612434 -389.32086 0 1480855 -389.32086 -389.32086 -0.00030228918 -0.0023408687 0.0010444299 0.00038957127 -389.32086 0 Loop time of 0.359718 on 1 procs for 588 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 = -389.317464186 -389.320859205 -389.320859205 Force two-norm initial, final = 0.598382 5.24746e-06 Force max component initial, final = 0.513995 2.78091e-06 Final line search alpha, max atom move = 1 2.78091e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30217 | 0.30217 | 0.30217 | 0.0 | 84.00 Neigh | 0.014431 | 0.014431 | 0.014431 | 0.0 | 4.01 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.04 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.11 Other | | 0.03167 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1480855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480855 -389.22465 -389.22465 293.92936 168.26389 95.128198 618.396 -389.22465 0 1480900 -389.23 -389.23 -4.8980464 0.87711538 -9.343314 -6.2279406 -389.23 0 1481000 -389.2301 -389.2301 -0.29923591 -0.27309887 -0.3575657 -0.26704317 -389.2301 0 1481100 -389.2301 -389.2301 -0.0029027731 0.039682624 0.070824497 -0.11921544 -389.2301 0 1481200 -389.2301 -389.2301 -0.0006596767 -0.00053960702 -0.002376033 0.00093660993 -389.2301 0 1481250 -389.2301 -389.2301 -0.0026524351 -0.0064952466 -0.012915055 0.011452996 -389.2301 0 Loop time of 0.248496 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224648595 -389.230104959 -389.230104959 Force two-norm initial, final = 0.821291 2.2006e-05 Force max component initial, final = 0.734579 1.53465e-05 Final line search alpha, max atom move = 1 1.53465e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20277 | 0.20277 | 0.20277 | 0.0 | 81.60 Neigh | 0.015628 | 0.015628 | 0.015628 | 0.0 | 6.29 Comm | 0.0079765 | 0.0079765 | 0.0079765 | 0.0 | 3.21 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.13 Other | | 0.02171 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 53 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 : 1481250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481250 -389.11649 -389.11649 323.72201 147.55196 85.916378 737.69768 -389.11649 0 1481300 -389.12349 -389.12349 3.0018896 -3.0761731 -8.2184462 20.300288 -389.12349 0 1481400 -389.12366 -389.12366 -1.7910629 -1.0835225 -8.1595192 3.8698531 -389.12366 0 1481500 -389.12366 -389.12366 -0.072054838 -0.041440675 -0.17115492 -0.0035689199 -389.12366 0 1481600 -389.12366 -389.12366 -2.9129356e-05 6.7527926e-05 -0.00060389478 0.00044897878 -389.12366 0 1481700 -389.12366 -389.12366 0.0010564355 -0.0011858152 0.0021979678 0.0021571539 -389.12366 0 1481732 -389.12366 -389.12366 0.00018166894 0.00016805451 0.00018479684 0.00019215548 -389.12366 0 Loop time of 0.320077 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 = -389.116492457 -389.123663628 -389.123663628 Force two-norm initial, final = 0.953322 5.41382e-07 Force max component initial, final = 0.876598 2.28303e-07 Final line search alpha, max atom move = 1 2.28303e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24761 | 0.24761 | 0.24761 | 0.0 | 77.36 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 10.72 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 3.40 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.13 Other | | 0.02677 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481732 -389.00472 -389.00472 312.8999 111.09973 56.298778 771.30118 -389.00472 0 1481800 -389.01222 -389.01222 -11.146123 -38.015023 9.3442517 -4.7675981 -389.01222 0 1481900 -389.01259 -389.01259 -0.72070305 -2.1311291 -0.57030462 0.53932453 -389.01259 0 1482000 -389.0126 -389.0126 -0.19970653 0.53638674 -1.0604601 -0.075046267 -389.0126 0 1482100 -389.0126 -389.0126 -0.0055513316 -0.1320792 0.018523782 0.096901428 -389.0126 0 1482200 -389.0126 -389.0126 0.085229351 -0.05633172 -0.030432694 0.34245247 -389.0126 0 1482300 -389.0126 -389.0126 0.09152842 0.11384379 0.1085924 0.052149065 -389.0126 0 1482317 -389.0126 -389.0126 -0.033876325 -0.058784468 -0.021701973 -0.021142535 -389.0126 0 Loop time of 0.368711 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 = -389.004720989 -389.012602742 -389.012602742 Force two-norm initial, final = 0.978905 9.21565e-05 Force max component initial, final = 0.916932 6.99316e-05 Final line search alpha, max atom move = 1 6.99316e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30003 | 0.30003 | 0.30003 | 0.0 | 81.37 Neigh | 0.02431 | 0.02431 | 0.02431 | 0.0 | 6.59 Comm | 0.011769 | 0.011769 | 0.011769 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03207 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1482317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482317 -388.9014 -388.9014 350.65999 194.5848 59.982957 797.41221 -388.9014 0 1482400 -388.91012 -388.91012 16.61729 35.591672 22.226842 -7.9666449 -388.91012 0 1482500 -388.91034 -388.91034 -0.036693687 -0.13041227 -0.46235294 0.48268415 -388.91034 0 1482600 -388.91035 -388.91035 -2.0476642 -2.1340698 -2.5022771 -1.5066458 -388.91035 0 1482700 -388.91035 -388.91035 -0.19709674 -0.014432903 -0.34473937 -0.23211794 -388.91035 0 1482800 -388.91035 -388.91035 -0.10785983 -0.017239898 -0.1260055 -0.18033408 -388.91035 0 1482900 -388.91035 -388.91035 -0.2679045 -0.059997263 -0.53378375 -0.20993248 -388.91035 0 1483000 -388.91035 -388.91035 -0.11520904 -0.25514632 -0.082896843 -0.0075839527 -388.91035 0 1483100 -388.91035 -388.91035 -0.0036427754 -0.0379952 -0.026234333 0.053301206 -388.91035 0 1483200 -388.91035 -388.91035 -8.1567116e-07 6.8689208e-06 4.6389491e-06 -1.3954883e-05 -388.91035 0 1483300 -388.91035 -388.91035 -1.4594146e-07 -1.0579625e-07 -2.6585516e-07 -6.6172961e-08 -388.91035 0 1483372 -388.91035 -388.91035 -8.6936188e-09 -1.9190939e-09 1.1179695e-09 -2.5279732e-08 -388.91035 0 Loop time of 0.643347 on 1 procs for 1055 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 = -388.901402082 -388.910347213 -388.910347213 Force two-norm initial, final = 1.02288 3.0726e-11 Force max component initial, final = 0.948497 3.00649e-11 Final line search alpha, max atom move = 1 3.00649e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53698 | 0.53698 | 0.53698 | 0.0 | 83.47 Neigh | 0.029137 | 0.029137 | 0.029137 | 0.0 | 4.53 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 3.08 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.12 Other | | 0.05647 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483372 -388.81957 -388.81957 397.97208 289.75543 99.723581 804.43721 -388.81957 0 1483400 -388.82797 -388.82797 -14.074978 -16.65965 -21.467493 -4.0977913 -388.82797 0 1483500 -388.82926 -388.82926 -12.315623 -19.847965 -22.823114 5.7242112 -388.82926 0 1483600 -388.82932 -388.82932 -0.56909239 2.024335 -4.1696494 0.4380372 -388.82932 0 1483700 -388.82932 -388.82932 -0.09600266 0.14548962 -0.18533766 -0.24815995 -388.82932 0 1483800 -388.82932 -388.82932 0.044536 0.042433621 0.04571934 0.04545504 -388.82932 0 1483900 -388.82932 -388.82932 0.0015673606 -0.0059117252 0.0044464069 0.0061674002 -388.82932 0 1484000 -388.82932 -388.82932 -0.00010641478 -0.00049758342 -8.9312088e-05 0.00026765117 -388.82932 0 1484100 -388.82932 -388.82932 -2.2403206e-06 7.0468112e-06 -1.3111967e-05 -6.5580561e-07 -388.82932 0 1484200 -388.82932 -388.82932 7.1263471e-09 9.7726652e-09 2.5964274e-09 9.0099487e-09 -388.82932 0 1484206 -388.82932 -388.82932 6.6851245e-09 4.696399e-09 2.5802389e-08 -1.0443414e-08 -388.82932 0 Loop time of 0.537335 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 = -388.819569047 -388.829321481 -388.829321481 Force two-norm initial, final = 1.06082 3.38961e-11 Force max component initial, final = 0.957597 3.07464e-11 Final line search alpha, max atom move = 1 3.07464e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43068 | 0.43068 | 0.43068 | 0.0 | 80.15 Neigh | 0.042629 | 0.042629 | 0.042629 | 0.0 | 7.93 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 3.22 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.04595 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484206 -388.75851 -388.75851 238.72662 158.89975 41.016693 516.26341 -388.75851 0 1484300 -388.76343 -388.76343 -8.9167191 -5.5950344 -2.3520861 -18.803037 -388.76343 0 1484400 -388.7635 -388.7635 3.1963553 2.0826338 2.9464366 4.5599956 -388.7635 0 1484500 -388.76351 -388.76351 -0.63733647 0.61960244 -1.3636496 -1.1679622 -388.76351 0 1484600 -388.76351 -388.76351 0.067931121 -0.015282861 0.11487796 0.10419827 -388.76351 0 1484700 -388.76351 -388.76351 0.11134337 0.13831296 0.082079911 0.11363725 -388.76351 0 1484800 -388.76351 -388.76351 0.0084343954 0.0026766549 0.012859992 0.0097665394 -388.76351 0 1484900 -388.76351 -388.76351 0.0080636398 -0.012932907 0.037900627 -0.00077680011 -388.76351 0 1485000 -388.76351 -388.76351 0.00017658035 0.00016654064 0.0002260036 0.0001371968 -388.76351 0 1485100 -388.76351 -388.76351 -2.4656258e-06 -2.3027249e-06 -2.882831e-06 -2.2113215e-06 -388.76351 0 1485200 -388.76351 -388.76351 -2.3032072e-08 -1.883891e-08 -3.5834206e-08 -1.4423099e-08 -388.76351 0 1485257 -388.76351 -388.76351 -4.9728668e-09 -7.2317684e-09 -5.6276366e-09 -2.0591954e-09 -388.76351 0 Loop time of 0.652343 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758506463 -388.763507094 -388.763507094 Force two-norm initial, final = 0.677527 1.37863e-11 Force max component initial, final = 0.615088 8.62044e-12 Final line search alpha, max atom move = 1 8.62044e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 82.19 Neigh | 0.037849 | 0.037849 | 0.037849 | 0.0 | 5.80 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.11 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.12 Other | | 0.05706 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1485257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485257 -388.70762 -388.70762 207.50269 164.36128 44.67713 413.46967 -388.70762 0 1485300 -388.71118 -388.71118 -109.40333 -113.39749 -113.55389 -101.25862 -388.71118 0 1485400 -388.71162 -388.71162 3.4188698 6.7353649 -3.0418311 6.5630758 -388.71162 0 1485500 -388.71164 -388.71164 0.84593705 1.8920516 -0.70188843 1.347648 -388.71164 0 1485600 -388.71164 -388.71164 1.0030512 0.16084638 2.1901403 0.65816679 -388.71164 0 1485700 -388.71164 -388.71164 -0.40168878 -0.44501204 -0.50429695 -0.25575736 -388.71164 0 1485800 -388.71164 -388.71164 -0.088960731 -0.14896632 -0.075893414 -0.042022463 -388.71164 0 1485900 -388.71164 -388.71164 -0.079269554 -0.15634145 -0.062486662 -0.018980552 -388.71164 0 1486000 -388.71164 -388.71164 -0.0041027809 -0.0056130805 -0.0026693964 -0.0040258658 -388.71164 0 1486100 -388.71164 -388.71164 -0.00013894307 -0.00026961224 -5.4077042e-05 -9.3139918e-05 -388.71164 0 1486200 -388.71164 -388.71164 -1.1032014e-08 3.0000018e-08 -3.8714314e-09 -5.9224627e-08 -388.71164 0 1486286 -388.71164 -388.71164 1.2837852e-08 2.8611313e-08 9.2142231e-09 6.8802176e-10 -388.71164 0 Loop time of 0.63917 on 1 procs for 1029 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 = -388.70762263 -388.711640465 -388.711640465 Force two-norm initial, final = 0.559408 3.61532e-11 Force max component initial, final = 0.492886 3.41233e-11 Final line search alpha, max atom move = 1 3.41233e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52087 | 0.52087 | 0.52087 | 0.0 | 81.49 Neigh | 0.041119 | 0.041119 | 0.041119 | 0.0 | 6.43 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 3.18 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.13 Other | | 0.05586 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486286 -388.67199 -388.67199 210.688 255.13456 44.518476 332.41096 -388.67199 0 1486300 -388.67466 -388.67466 111.80388 69.815861 176.27511 89.320665 -388.67466 0 1486400 -388.67547 -388.67547 48.290966 107.27432 38.288377 -0.68979897 -388.67547 0 1486500 -388.67553 -388.67553 1.9561324 2.1315656 3.2105494 0.52628222 -388.67553 0 1486600 -388.67554 -388.67554 -1.6416427 -1.6237903 -0.80038778 -2.5007499 -388.67554 0 1486700 -388.67554 -388.67554 -0.47198412 0.1531339 -0.86124596 -0.70784028 -388.67554 0 1486800 -388.67554 -388.67554 0.018061603 0.012810432 -0.018411185 0.059785561 -388.67554 0 1486900 -388.67554 -388.67554 0.013605132 0.052147621 -0.0096731448 -0.0016590804 -388.67554 0 1487000 -388.67554 -388.67554 0.0039238229 0.010725761 -0.0077022585 0.0087479663 -388.67554 0 1487100 -388.67554 -388.67554 0.0020101519 -0.00017258583 0.0025411127 0.003661929 -388.67554 0 1487200 -388.67554 -388.67554 -2.5371607e-06 -4.123286e-06 -7.8048776e-08 -3.4101474e-06 -388.67554 0 1487300 -388.67554 -388.67554 -1.4789682e-07 -1.3493017e-07 -1.5061038e-07 -1.5814991e-07 -388.67554 0 1487396 -388.67554 -388.67554 2.9577068e-08 5.0081398e-08 2.8560179e-08 1.0089627e-08 -388.67554 0 Loop time of 0.672984 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671991588 -388.675542718 -388.675542718 Force two-norm initial, final = 0.521501 7.19178e-11 Force max component initial, final = 0.396475 5.97611e-11 Final line search alpha, max atom move = 1 5.97611e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55953 | 0.55953 | 0.55953 | 0.0 | 83.14 Neigh | 0.031521 | 0.031521 | 0.031521 | 0.0 | 4.68 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 3.12 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.13 Other | | 0.05991 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 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 : 1487396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487396 -388.65384 -388.65384 218.09436 368.19068 39.171613 246.9208 -388.65384 0 1487400 -388.65415 -388.65415 -78.569578 147.80919 -406.04568 22.527756 -388.65415 0 1487500 -388.65663 -388.65663 0.52960065 4.6447641 5.7702741 -8.8262362 -388.65663 0 1487600 -388.65672 -388.65672 -0.54071933 -0.28921198 -0.63475013 -0.69819586 -388.65672 0 1487700 -388.65672 -388.65672 -1.2250831 -1.2817201 -0.0761821 -2.3173473 -388.65672 0 1487800 -388.65672 -388.65672 -0.12635578 -0.091735325 -0.15106934 -0.13626268 -388.65672 0 1487900 -388.65672 -388.65672 -0.069095815 -0.13967664 -0.015537052 -0.052073755 -388.65672 0 1488000 -388.65672 -388.65672 -0.053391383 -0.11253199 -0.020390237 -0.027251925 -388.65672 0 1488100 -388.65672 -388.65672 -0.00024849648 -0.0009829147 0.006966018 -0.0067285927 -388.65672 0 1488134 -388.65672 -388.65672 1.5113654e-05 0.00020129591 0.00018410369 -0.00034005864 -388.65672 0 Loop time of 0.459022 on 1 procs for 738 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653842455 -388.656723538 -388.656723538 Force two-norm initial, final = 0.541338 1.79411e-06 Force max component initial, final = 0.439431 4.56531e-07 Final line search alpha, max atom move = 1 4.56531e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37359 | 0.37359 | 0.37359 | 0.0 | 81.39 Neigh | 0.029082 | 0.029082 | 0.029082 | 0.0 | 6.34 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 3.25 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.12 Other | | 0.04079 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 1488134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488134 -388.64952 -388.64952 92.744799 81.527898 28.035295 168.6712 -388.64952 0 1488200 -388.65026 -388.65026 2.9703332 2.0410671 8.7635408 -1.8936082 -388.65026 0 1488300 -388.6503 -388.6503 -0.31966703 1.165604 -1.4643547 -0.66025035 -388.6503 0 1488400 -388.6503 -388.6503 0.87719554 0.84969798 0.78974942 0.99213922 -388.6503 0 1488500 -388.6503 -388.6503 0.10136766 -0.17719152 -0.20078302 0.68207752 -388.6503 0 1488600 -388.6503 -388.6503 0.0087858736 0.0082244843 0.010612903 0.0075202335 -388.6503 0 1488700 -388.6503 -388.6503 0.00066041489 0.00052071382 0.00076688333 0.00069364753 -388.6503 0 1488800 -388.6503 -388.6503 1.0816018e-05 4.1269324e-05 -9.0173906e-06 1.9612166e-07 -388.6503 0 1488900 -388.6503 -388.6503 -4.3252855e-06 -4.1512098e-06 -4.7285805e-06 -4.0960663e-06 -388.6503 0 1489000 -388.6503 -388.6503 3.5315625e-08 6.0061074e-08 3.486991e-08 1.1015891e-08 -388.6503 0 1489059 -388.6503 -388.6503 1.218879e-08 2.7349024e-08 4.9297771e-09 4.2875681e-09 -388.6503 0 Loop time of 0.563367 on 1 procs for 925 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649520932 -388.650304289 -388.650304289 Force two-norm initial, final = 0.231077 3.54052e-11 Force max component initial, final = 0.20144 3.26712e-11 Final line search alpha, max atom move = 1 3.26712e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47008 | 0.47008 | 0.47008 | 0.0 | 83.44 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 4.14 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 3.13 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.13 Other | | 0.0515 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489059 -388.64923 -388.64923 28.864718 5.078783 -9.5320557 91.047426 -388.64923 0 1489100 -388.64932 -388.64932 -1.2420728 -0.70306209 -0.53310568 -2.4900506 -388.64932 0 1489200 -388.64934 -388.64934 0.48857816 0.51683483 0.60663401 0.34226563 -388.64934 0 1489300 -388.64934 -388.64934 -0.01874566 -0.04047667 0.021683738 -0.037444049 -388.64934 0 1489400 -388.64934 -388.64934 -0.042057152 -0.072069177 0.10117108 -0.15527336 -388.64934 0 1489495 -388.64934 -388.64934 -0.012002245 -0.065427095 -0.0073883791 0.036808738 -388.64934 0 Loop time of 0.265484 on 1 procs for 436 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 = -388.649230382 -388.649339792 -388.649339792 Force two-norm initial, final = 0.110014 9.03756e-05 Force max component initial, final = 0.108768 7.81715e-05 Final line search alpha, max atom move = 1 7.81715e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21736 | 0.21736 | 0.21736 | 0.0 | 81.87 Neigh | 0.015135 | 0.015135 | 0.015135 | 0.0 | 5.70 Comm | 0.0086019 | 0.0086019 | 0.0086019 | 0.0 | 3.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.12 Other | | 0.024 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 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 : 1489495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489495 -388.65288 -388.65288 -59.858547 -69.370386 -47.245349 -62.959907 -388.65288 0 1489500 -388.65305 -388.65305 -27.967046 -30.150545 -35.235468 -18.515125 -388.65305 0 1489600 -388.65347 -388.65347 -0.076920345 -2.4969757 9.2455234 -6.9793088 -388.65347 0 1489700 -388.65351 -388.65351 -0.090680777 0.016251742 -0.053687688 -0.23460638 -388.65351 0 1489800 -388.65351 -388.65351 -0.35620288 -0.15865839 -0.22538477 -0.68456548 -388.65351 0 1489900 -388.65351 -388.65351 -0.011256953 0.055448887 0.15449764 -0.24371739 -388.65351 0 1489957 -388.65351 -388.65351 -0.0083512333 -0.01266823 -0.013197247 0.00081177762 -388.65351 0 Loop time of 0.291161 on 1 procs for 462 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 = -388.652884024 -388.653511694 -388.653511694 Force two-norm initial, final = 0.131708 4.46336e-05 Force max component initial, final = 0.0828807 1.57591e-05 Final line search alpha, max atom move = 1 1.57591e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22998 | 0.22998 | 0.22998 | 0.0 | 78.99 Neigh | 0.026015 | 0.026015 | 0.026015 | 0.0 | 8.93 Comm | 0.009738 | 0.009738 | 0.009738 | 0.0 | 3.34 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.12 Other | | 0.02501 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 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 : 1489957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489957 -388.66856 -388.66856 -238.4843 -375.38002 -63.597612 -276.47527 -388.66856 0 1490000 -388.67178 -388.67178 24.067348 39.473383 16.801646 15.927016 -388.67178 0 1490100 -388.67288 -388.67288 3.1842286 3.3639899 3.2362635 2.9524324 -388.67288 0 1490200 -388.67289 -388.67289 -0.099167988 -0.20944803 0.2326213 -0.32067723 -388.67289 0 1490300 -388.6729 -388.6729 0.063039381 -0.028699452 -0.22729153 0.44510913 -388.6729 0 1490400 -388.6729 -388.6729 0.027323192 0.015173265 0.034580948 0.032215363 -388.6729 0 1490500 -388.6729 -388.6729 0.0061195528 0.0077815943 0.0051121743 0.0054648899 -388.6729 0 1490600 -388.6729 -388.6729 0.003954225 0.0047116965 0.01001904 -0.0028680611 -388.6729 0 1490700 -388.6729 -388.6729 0.0041584593 0.0049848858 0.0052840201 0.0022064721 -388.6729 0 1490800 -388.6729 -388.6729 -5.1644961e-05 -6.360281e-05 -2.0145939e-05 -7.1186136e-05 -388.6729 0 1490900 -388.6729 -388.6729 4.9497613e-08 7.7842565e-08 1.01028e-07 -3.037773e-08 -388.6729 0 1490960 -388.6729 -388.6729 -8.6344315e-09 -3.0727185e-08 -1.6696048e-08 2.1519939e-08 -388.6729 0 Loop time of 0.594683 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 = -388.668559626 -388.672895202 -388.672895202 Force two-norm initial, final = 0.571763 5.18191e-11 Force max component initial, final = 0.448291 3.66707e-11 Final line search alpha, max atom move = 1 3.66707e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49969 | 0.49969 | 0.49969 | 0.0 | 84.03 Neigh | 0.021723 | 0.021723 | 0.021723 | 0.0 | 3.65 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 3.08 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.12 Other | | 0.05405 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490960 -388.70744 -388.70744 -204.36003 -239.75934 -60.521317 -312.79944 -388.70744 0 1491000 -388.71093 -388.71093 -93.415793 -51.912462 -78.587535 -149.74738 -388.71093 0 1491100 -388.71133 -388.71133 -0.87901814 -0.92014601 -0.67989049 -1.0370179 -388.71133 0 1491200 -388.71136 -388.71136 -0.14327876 0.069203709 -0.40997088 -0.089069091 -388.71136 0 1491300 -388.71136 -388.71136 0.25306665 0.18822939 0.49953471 0.071435858 -388.71136 0 1491400 -388.71136 -388.71136 -0.097686646 -0.070866687 -0.12161299 -0.10058026 -388.71136 0 1491500 -388.71136 -388.71136 -0.19374559 -0.26308389 -0.16395096 -0.15420193 -388.71136 0 1491600 -388.71136 -388.71136 -0.00028265677 0.0004529421 -0.00075300576 -0.00054790664 -388.71136 0 1491700 -388.71136 -388.71136 1.7631406e-05 1.636635e-05 2.030636e-05 1.6221508e-05 -388.71136 0 1491800 -388.71136 -388.71136 -5.6734869e-08 -1.6107688e-07 3.1509875e-07 -3.2422648e-07 -388.71136 0 1491875 -388.71136 -388.71136 -4.271033e-09 -3.2122716e-09 -5.6708821e-09 -3.9299453e-09 -388.71136 0 Loop time of 0.560826 on 1 procs for 915 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 = -388.707438287 -388.711363437 -388.711363437 Force two-norm initial, final = 0.492799 1.27907e-11 Force max component initial, final = 0.373212 6.7605e-12 Final line search alpha, max atom move = 1 6.7605e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45661 | 0.45661 | 0.45661 | 0.0 | 81.42 Neigh | 0.035976 | 0.035976 | 0.035976 | 0.0 | 6.41 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 3.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.0493 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491875 -388.76201 -388.76201 -188.85065 -142.25806 -57.101373 -367.19253 -388.76201 0 1491900 -388.76541 -388.76541 -6.2881056 17.829312 -28.809559 -7.8840699 -388.76541 0 1492000 -388.76593 -388.76593 -11.359222 -0.96207384 -14.613404 -18.502188 -388.76593 0 1492100 -388.76595 -388.76595 0.17346353 -1.6607 0.059878223 2.1212124 -388.76595 0 1492200 -388.76595 -388.76595 -0.20663497 -0.049137042 0.63585793 -1.2066258 -388.76595 0 1492300 -388.76595 -388.76595 0.084303151 0.47566173 0.22527327 -0.44802555 -388.76595 0 1492400 -388.76595 -388.76595 0.038213789 0.020251659 0.017141395 0.077248312 -388.76595 0 1492500 -388.76595 -388.76595 0.0011107336 0.00023542511 0.00086787611 0.0022288997 -388.76595 0 1492600 -388.76595 -388.76595 -0.00069140832 0.00043826338 0.0010041015 -0.0035165898 -388.76595 0 1492700 -388.76595 -388.76595 -6.4516321e-07 -8.3583349e-07 -8.2229058e-07 -2.7736555e-07 -388.76595 0 1492800 -388.76595 -388.76595 -2.9220504e-08 -1.5309313e-07 3.2353665e-08 3.3077955e-08 -388.76595 0 1492900 -388.76595 -388.76595 2.8450323e-09 5.8294289e-09 2.8209344e-09 -1.1526625e-10 -388.76595 0 1492955 -388.76595 -388.76595 6.44252e-09 1.0215092e-08 5.0725535e-09 4.0399141e-09 -388.76595 0 Loop time of 0.635265 on 1 procs for 1080 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762010332 -388.765947316 -388.765947316 Force two-norm initial, final = 0.499466 1.48524e-11 Force max component initial, final = 0.437829 1.21743e-11 Final line search alpha, max atom move = 1 1.21743e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54973 | 0.54973 | 0.54973 | 0.0 | 86.54 Neigh | 0.0064473 | 0.0064473 | 0.0064473 | 0.0 | 1.01 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.13 Other | | 0.05911 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 1492955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492955 -388.8299 -388.8299 -201.58429 -130.03493 -46.916275 -427.80166 -388.8299 0 1493000 -388.83425 -388.83425 21.47503 34.213499 16.345808 13.865783 -388.83425 0 1493100 -388.83448 -388.83448 4.2688175 4.3667439 4.047202 4.3925066 -388.83448 0 1493200 -388.83448 -388.83448 0.30450265 -0.61953972 0.12759769 1.40545 -388.83448 0 1493300 -388.83448 -388.83448 0.51696191 0.78424372 -0.22214667 0.98878869 -388.83448 0 1493400 -388.83448 -388.83448 -0.31364276 -0.51492437 -0.379992 -0.046011911 -388.83448 0 1493500 -388.83448 -388.83448 -0.057383185 -0.14598686 -0.02646375 0.00030106089 -388.83448 0 1493600 -388.83448 -388.83448 -0.039825344 -0.0038971997 -0.076034939 -0.039543895 -388.83448 0 1493700 -388.83448 -388.83448 -0.00056172113 0.011945919 0.0059097472 -0.019540829 -388.83448 0 1493800 -388.83448 -388.83448 0.00013804477 0.00016410599 9.9880128e-05 0.0001501482 -388.83448 0 1493900 -388.83448 -388.83448 -2.1541414e-05 -2.5837121e-05 -2.6317796e-05 -1.2469326e-05 -388.83448 0 1494000 -388.83448 -388.83448 -3.2524582e-07 -2.8882336e-07 -3.7871141e-07 -3.082027e-07 -388.83448 0 1494027 -388.83448 -388.83448 -3.4343773e-08 -1.0972773e-07 3.8762937e-08 -3.2066522e-08 -388.83448 0 Loop time of 0.645673 on 1 procs for 1072 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829900334 -388.834477048 -388.834477048 Force two-norm initial, final = 0.5666 1.45238e-10 Force max component initial, final = 0.509835 1.30706e-10 Final line search alpha, max atom move = 1 1.30706e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54571 | 0.54571 | 0.54571 | 0.0 | 84.52 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.14 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 3.06 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.13 Other | | 0.05887 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1494027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494027 -388.91102 -388.91102 -269.82601 -233.31013 -62.79336 -513.37455 -388.91102 0 1494100 -388.91671 -388.91671 5.874044 2.3567018 10.707683 4.5577468 -388.91671 0 1494200 -388.91681 -388.91681 1.5252926 0.27621098 3.9454991 0.35416783 -388.91681 0 1494300 -388.91682 -388.91682 -0.47909314 -0.51581237 -0.76353008 -0.15793697 -388.91682 0 1494400 -388.91682 -388.91682 0.92337319 0.29020679 2.0542082 0.42570459 -388.91682 0 1494500 -388.91682 -388.91682 0.050721614 -0.021329105 0.16882178 0.00467217 -388.91682 0 1494600 -388.91682 -388.91682 0.053561772 0.055401353 0.053692791 0.051591172 -388.91682 0 1494700 -388.91682 -388.91682 0.0063240773 0.012979489 -0.014950839 0.020943582 -388.91682 0 1494800 -388.91682 -388.91682 -0.0023112571 -0.0032060153 -0.0031741328 -0.00055362328 -388.91682 0 1494900 -388.91682 -388.91682 -4.5537671e-05 -3.9950191e-05 -7.6060554e-05 -2.0602267e-05 -388.91682 0 1495000 -388.91682 -388.91682 2.97726e-07 -5.577954e-07 -1.631095e-07 1.6140829e-06 -388.91682 0 1495100 -388.91682 -388.91682 -2.1040813e-06 -1.2409952e-06 -2.4831863e-06 -2.5880624e-06 -388.91682 0 1495188 -388.91682 -388.91682 -2.9762895e-08 -2.5005688e-08 -2.2126019e-08 -4.2156979e-08 -388.91682 0 Loop time of 0.69162 on 1 procs for 1161 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911023049 -388.91681539 -388.91681539 Force two-norm initial, final = 0.710984 6.71986e-11 Force max component initial, final = 0.611512 5.02132e-11 Final line search alpha, max atom move = 1 5.02132e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59149 | 0.59149 | 0.59149 | 0.0 | 85.52 Neigh | 0.013842 | 0.013842 | 0.013842 | 0.0 | 2.00 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 3.02 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.13 Other | | 0.0643 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1495188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495188 -389.00787 -389.00787 -317.53397 -242.59454 -69.643667 -640.3637 -389.00787 0 1495200 -389.01395 -389.01395 33.502151 63.802479 81.835827 -45.131853 -389.01395 0 1495300 -389.01606 -389.01606 0.67717165 1.0559439 17.111369 -16.135798 -389.01606 0 1495400 -389.01609 -389.01609 -2.6501254 -5.8772005 -2.5724659 0.49929019 -389.01609 0 1495500 -389.0161 -389.0161 -3.4033004 -6.708231 -3.4338099 -0.067860453 -389.0161 0 1495600 -389.01612 -389.01612 -0.21017139 -0.51260707 -0.080457909 -0.037449204 -389.01612 0 1495700 -389.01612 -389.01612 0.013377904 0.046341151 0.0019896559 -0.0081970951 -389.01612 0 1495800 -389.01612 -389.01612 0.0013241848 0.0020213188 0.0027063832 -0.00075514776 -389.01612 0 1495900 -389.01612 -389.01612 0.0041399874 0.0042760179 0.0041865956 0.0039573486 -389.01612 0 1496000 -389.01612 -389.01612 3.960962e-07 -0.00014913355 0.00010387422 4.6447624e-05 -389.01612 0 1496100 -389.01612 -389.01612 3.2181868e-08 1.0795051e-07 -2.8707461e-08 1.7302552e-08 -389.01612 0 1496200 -389.01612 -389.01612 -1.276553e-08 9.795582e-08 2.5638215e-09 -1.3881623e-07 -389.01612 0 1496262 -389.01612 -389.01612 -1.8309602e-08 -8.4422887e-09 -2.7519124e-08 -1.8967392e-08 -389.01612 0 Loop time of 0.673563 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00786846 -389.016118387 -389.016118387 Force two-norm initial, final = 0.856483 4.16e-11 Force max component initial, final = 0.762335 3.27293e-11 Final line search alpha, max atom move = 1 3.27293e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54768 | 0.54768 | 0.54768 | 0.0 | 81.31 Neigh | 0.043046 | 0.043046 | 0.043046 | 0.0 | 6.39 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 3.21 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.12 Other | | 0.0602 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 Neighbor list builds = 145 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 : 1496262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496262 -389.12111 -389.12111 -377.85303 -205.44157 -103.62403 -824.49351 -389.12111 0 1496300 -389.12981 -389.12981 -153.58419 -169.73401 -137.12585 -153.89272 -389.12981 0 1496400 -389.13048 -389.13048 -17.428337 -14.260883 -26.125993 -11.898135 -389.13048 0 1496500 -389.1305 -389.1305 2.6647154 1.5091873 -0.48705113 6.97201 -389.1305 0 1496600 -389.1305 -389.1305 1.3319624 -0.0020216355 3.6143995 0.38350924 -389.1305 0 1496700 -389.1305 -389.1305 0.80001782 0.97363819 0.28539598 1.1410193 -389.1305 0 1496800 -389.1305 -389.1305 0.5234652 0.63704074 0.27796729 0.65538755 -389.1305 0 1496900 -389.1305 -389.1305 0.61530198 0.45256083 0.3306454 1.0626997 -389.1305 0 1497000 -389.1305 -389.1305 -0.0044446399 0.033844779 -0.063366883 0.016188185 -389.1305 0 1497100 -389.1305 -389.1305 -0.0058804214 0.032097047 -0.021467875 -0.028270436 -389.1305 0 1497200 -389.1305 -389.1305 -2.0396607e-05 0.00035253613 -0.00028259234 -0.00013113362 -389.1305 0 1497300 -389.1305 -389.1305 4.8759237e-09 -2.034624e-07 7.0079661e-07 -4.8270645e-07 -389.1305 0 1497400 -389.1305 -389.1305 1.6938315e-08 2.8646243e-08 1.6030172e-08 6.1385306e-09 -389.1305 0 1497451 -389.1305 -389.1305 8.2708051e-09 -2.1960605e-09 1.0228404e-08 1.6780072e-08 -389.1305 0 Loop time of 0.715595 on 1 procs for 1189 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121114053 -389.130502334 -389.130502334 Force two-norm initial, final = 1.05702 2.38004e-11 Force max component initial, final = 0.980799 1.99659e-11 Final line search alpha, max atom move = 1 1.99659e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59459 | 0.59459 | 0.59459 | 0.0 | 83.09 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 4.52 Comm | 0.022581 | 0.022581 | 0.022581 | 0.0 | 3.16 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.14 Other | | 0.06487 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1497451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497451 -389.2373 -389.2373 -329.31317 -154.7958 -91.970829 -741.17288 -389.2373 0 1497500 -389.24466 -389.24466 8.4277617 10.663224 10.795358 3.8247031 -389.24466 0 1497600 -389.24495 -389.24495 1.3698271 -4.3172864 4.5704998 3.8562678 -389.24495 0 1497700 -389.24496 -389.24496 -0.021731006 -0.046591731 -0.086139721 0.067538436 -389.24496 0 1497800 -389.24496 -389.24496 -0.49729168 -0.73991223 -0.13789755 -0.61406525 -389.24496 0 1497900 -389.24496 -389.24496 -0.0022905175 0.11822741 -0.32844325 0.20334429 -389.24496 0 1498000 -389.24496 -389.24496 -0.00015060549 0.00063588242 -2.3752415e-05 -0.0010639465 -389.24496 0 1498100 -389.24496 -389.24496 7.7503088e-05 -8.0553623e-05 0.0001737093 0.00013935358 -389.24496 0 1498200 -389.24496 -389.24496 -1.7787419e-08 2.8752747e-08 -1.6617384e-08 -6.5497619e-08 -389.24496 0 1498300 -389.24496 -389.24496 5.11797e-08 1.0289466e-07 -6.6592381e-08 1.1723682e-07 -389.24496 0 1498361 -389.24496 -389.24496 -1.1440109e-08 -1.4957684e-08 -7.8667624e-09 -1.149588e-08 -389.24496 0 Loop time of 0.545203 on 1 procs for 910 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 = -389.237300008 -389.24496325 -389.24496325 Force two-norm initial, final = 0.950529 2.44133e-11 Force max component initial, final = 0.8811 1.77705e-11 Final line search alpha, max atom move = 1 1.77705e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45197 | 0.45197 | 0.45197 | 0.0 | 82.90 Neigh | 0.025665 | 0.025665 | 0.025665 | 0.0 | 4.71 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.04942 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 89 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 : 1498361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498361 -389.34119 -389.34119 -254.34372 -112.61071 -72.811842 -577.60862 -389.34119 0 1498400 -389.34632 -389.34632 -6.5552923 5.1939752 -18.012677 -6.8471751 -389.34632 0 1498500 -389.34662 -389.34662 0.72323478 4.9171398 2.4771547 -5.2245901 -389.34662 0 1498600 -389.34662 -389.34662 -0.51317344 -0.50701533 -0.60049556 -0.43200943 -389.34662 0 1498700 -389.34662 -389.34662 -0.11461253 -0.19174293 -0.095712572 -0.056382085 -389.34662 0 1498800 -389.34662 -389.34662 0.017319523 -0.007995019 0.059605057 0.00034853107 -389.34662 0 1498900 -389.34662 -389.34662 0.0035172483 -0.0031458565 0.0079827024 0.005714899 -389.34662 0 1499000 -389.34662 -389.34662 0.0025919411 0.0041354199 0.0025027782 0.0011376252 -389.34662 0 1499100 -389.34662 -389.34662 0.00021368915 3.5071272e-05 0.00051342649 9.2569686e-05 -389.34662 0 1499200 -389.34662 -389.34662 2.0734756e-07 1.5752998e-07 1.4142571e-07 3.2308697e-07 -389.34662 0 1499225 -389.34662 -389.34662 7.0297764e-09 8.3517364e-09 1.0061345e-08 2.6762475e-09 -389.34662 0 Loop time of 0.510353 on 1 procs for 864 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 = -389.341192932 -389.346623384 -389.346623384 Force two-norm initial, final = 0.748701 2.82282e-11 Force max component initial, final = 0.686324 1.19506e-11 Final line search alpha, max atom move = 1 1.19506e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43568 | 0.43568 | 0.43568 | 0.0 | 85.37 Neigh | 0.011203 | 0.011203 | 0.011203 | 0.0 | 2.20 Comm | 0.01556 | 0.01556 | 0.01556 | 0.0 | 3.05 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04713 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1499225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499225 -389.42376 -389.42376 -202.15866 -65.525283 -115.21601 -425.7347 -389.42376 0 1499300 -389.42727 -389.42727 -1.573688 -2.0305617 -1.2385151 -1.4519872 -389.42727 0 1499400 -389.42731 -389.42731 -0.13258367 -0.14211824 -0.33220656 0.076573786 -389.42731 0 1499500 -389.42731 -389.42731 -0.13910027 -0.070093299 -0.22388243 -0.12332507 -389.42731 0 1499600 -389.42731 -389.42731 0.013465767 -0.024552509 0.080725756 -0.015775945 -389.42731 0 1499700 -389.42731 -389.42731 0.035749215 0.055915725 0.048855194 0.0024767258 -389.42731 0 1499800 -389.42731 -389.42731 -0.014472321 -0.043268371 0.022613446 -0.022762037 -389.42731 0 1499900 -389.42731 -389.42731 -0.00013985324 -0.00026005475 -4.7942051e-05 -0.00011156293 -389.42731 0 1500000 -389.42731 -389.42731 -5.6851007e-07 -4.9710793e-06 -4.8469893e-06 8.1125384e-06 -389.42731 0 1500100 -389.42731 -389.42731 7.1834111e-07 -4.2525267e-07 9.901087e-07 1.5901673e-06 -389.42731 0 1500200 -389.42731 -389.42731 -8.2920454e-09 -2.3595012e-08 1.4325751e-08 -1.5606876e-08 -389.42731 0 1500281 -389.42731 -389.42731 4.7968471e-09 8.5662868e-09 -4.5202749e-10 6.2762818e-09 -389.42731 0 Loop time of 0.62889 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42376472 -389.427306756 -389.427306756 Force two-norm initial, final = 0.568623 1.28008e-11 Force max component initial, final = 0.505673 1.01699e-11 Final line search alpha, max atom move = 1 1.01699e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5321 | 0.5321 | 0.5321 | 0.0 | 84.61 Neigh | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.02 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 3.08 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.13 Other | | 0.05744 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1500281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500281 -389.47931 -389.47931 -120.661 -13.086931 -128.26967 -220.62641 -389.47931 0 1500300 -389.4807 -389.4807 -6.8479276 -12.545773 -12.556851 4.5588414 -389.4807 0 1500400 -389.48085 -389.48085 -0.88661414 -0.83279144 -0.030209729 -1.7968413 -389.48085 0 1500500 -389.48085 -389.48085 -0.41944124 -1.1303486 -0.10373101 -0.024244082 -389.48085 0 1500600 -389.48085 -389.48085 -0.24054836 -0.089846279 -0.32639815 -0.30540066 -389.48085 0 1500700 -389.48085 -389.48085 0.011779061 0.029317195 0.035860244 -0.029840256 -389.48085 0 1500800 -389.48085 -389.48085 1.840949e-05 5.3340315e-05 8.8930732e-05 -8.7042579e-05 -389.48085 0 1500900 -389.48085 -389.48085 1.1517477e-05 -5.855457e-06 1.176613e-05 2.8641759e-05 -389.48085 0 1501000 -389.48085 -389.48085 5.1437448e-07 5.9884545e-07 4.5157769e-07 4.9270031e-07 -389.48085 0 1501100 -389.48085 -389.48085 -1.0939245e-08 -5.7752949e-08 1.1131867e-08 1.3803347e-08 -389.48085 0 1501129 -389.48085 -389.48085 5.5682434e-08 2.8627109e-08 5.5075609e-08 8.3344585e-08 -389.48085 0 Loop time of 0.514305 on 1 procs for 848 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 = -389.479311019 -389.480845751 -389.480845751 Force two-norm initial, final = 0.333939 1.23599e-10 Force max component initial, final = 0.261972 9.89644e-11 Final line search alpha, max atom move = 1 9.89644e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43227 | 0.43227 | 0.43227 | 0.0 | 84.05 Neigh | 0.018228 | 0.018228 | 0.018228 | 0.0 | 3.54 Comm | 0.015974 | 0.015974 | 0.015974 | 0.0 | 3.11 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.12 Other | | 0.04705 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1501129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501129 -389.50411 -389.50411 -72.40626 27.377063 -92.937047 -151.6588 -389.50411 0 1501200 -389.50439 -389.50439 2.3421575 3.485104 1.5927505 1.9486179 -389.50439 0 1501300 -389.50439 -389.50439 -1.5777363 -0.58979039 -1.990881 -2.1525374 -389.50439 0 1501400 -389.5044 -389.5044 -0.56502891 -0.5792676 -0.73206015 -0.38375899 -389.5044 0 1501500 -389.5044 -389.5044 0.17505198 -0.29966714 0.44552447 0.37929862 -389.5044 0 1501600 -389.5044 -389.5044 0.04346789 -0.076696328 0.085469327 0.12163067 -389.5044 0 1501700 -389.5044 -389.5044 0.079223246 0.2065329 -0.056506205 0.087643047 -389.5044 0 1501800 -389.5044 -389.5044 0.013513702 -0.051616121 0.034961627 0.057195601 -389.5044 0 1501900 -389.5044 -389.5044 -6.6359543e-05 8.9035314e-05 -0.00026912805 -1.8985898e-05 -389.5044 0 1502000 -389.5044 -389.5044 5.1870566e-07 3.0859105e-06 -3.2801284e-06 1.7503349e-06 -389.5044 0 1502060 -389.5044 -389.5044 -8.3011047e-06 -6.9467669e-06 -1.0027559e-05 -7.9289882e-06 -389.5044 0 Loop time of 0.5441 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 = -389.504113295 -389.504396456 -389.504396456 Force two-norm initial, final = 0.219997 1.74447e-08 Force max component initial, final = 0.180043 1.19043e-08 Final line search alpha, max atom move = 1 1.19043e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46686 | 0.46686 | 0.46686 | 0.0 | 85.80 Neigh | 0.0094988 | 0.0094988 | 0.0094988 | 0.0 | 1.75 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 3.00 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.14 Other | | 0.05052 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1502060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502060 -389.49352 -389.49352 37.637101 87.649638 -29.550335 54.812001 -389.49352 0 1502100 -389.49385 -389.49385 -1.5170325 -1.9115564 -1.2859328 -1.3536081 -389.49385 0 1502200 -389.49385 -389.49385 0.35278267 0.69235381 -0.1910457 0.55703989 -389.49385 0 1502300 -389.49385 -389.49385 0.25618692 0.45589984 0.26251059 0.050150336 -389.49385 0 1502400 -389.49385 -389.49385 0.15201704 0.19887864 0.20085049 0.056321994 -389.49385 0 1502500 -389.49385 -389.49385 -0.0021592023 -0.00055086386 0.0055442112 -0.011470954 -389.49385 0 1502545 -389.49385 -389.49385 0.0042807572 0.006942917 0.0017048106 0.004194544 -389.49385 0 Loop time of 0.291276 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 = -389.49351614 -389.493848829 -389.493848829 Force two-norm initial, final = 0.147748 9.85368e-06 Force max component initial, final = 0.104044 8.2414e-06 Final line search alpha, max atom move = 1 8.2414e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24971 | 0.24971 | 0.24971 | 0.0 | 85.73 Neigh | 0.0051892 | 0.0051892 | 0.0051892 | 0.0 | 1.78 Comm | 0.0087869 | 0.0087869 | 0.0087869 | 0.0 | 3.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.13 Other | | 0.02714 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502545 -389.45367 -389.45367 85.227138 59.166896 22.38526 174.12926 -389.45367 0 1502600 -389.45475 -389.45475 -20.161933 -32.65219 -16.477156 -11.356453 -389.45475 0 1502700 -389.45476 -389.45476 0.27453252 0.272377 0.58446708 -0.033246528 -389.45476 0 1502800 -389.45476 -389.45476 -0.044556381 -0.02238243 -0.015353851 -0.095932862 -389.45476 0 1502900 -389.45476 -389.45476 0.0045970194 -0.0033667559 0.016375098 0.00078271579 -389.45476 0 1503000 -389.45476 -389.45476 -0.00017538533 0.0033527062 0.0010077828 -0.0048866451 -389.45476 0 1503059 -389.45476 -389.45476 -3.787248e-07 -0.0010474331 0.00046841303 0.00057788394 -389.45476 0 Loop time of 0.31086 on 1 procs for 514 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 = -389.453672685 -389.454764656 -389.454764656 Force two-norm initial, final = 0.257132 1.61298e-06 Force max component initial, final = 0.20671 1.24358e-06 Final line search alpha, max atom move = 1 1.24358e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25992 | 0.25992 | 0.25992 | 0.0 | 83.61 Neigh | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.92 Comm | 0.0097497 | 0.0097497 | 0.0097497 | 0.0 | 3.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.12 Other | | 0.02852 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1503059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503059 -389.39224 -389.39224 146.2732 31.457382 73.381193 333.98102 -389.39224 0 1503100 -389.39427 -389.39427 -26.679542 -50.613878 -27.374251 -2.0504957 -389.39427 0 1503200 -389.39433 -389.39433 -0.96216971 0.51885974 -2.785863 -0.61950585 -389.39433 0 1503300 -389.39433 -389.39433 0.15416426 0.12488068 0.17350612 0.16410597 -389.39433 0 1503400 -389.39433 -389.39433 0.038584333 -0.023410918 0.22061834 -0.081454419 -389.39433 0 1503500 -389.39433 -389.39433 -0.00019680723 -0.00020355541 0.0006748051 -0.0010616714 -389.39433 0 1503534 -389.39433 -389.39433 4.4529236e-05 5.2238315e-05 -3.109201e-05 0.0001124414 -389.39433 0 Loop time of 0.2974 on 1 procs for 475 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 = -389.392237077 -389.394330496 -389.394330496 Force two-norm initial, final = 0.444046 2.21352e-07 Force max component initial, final = 0.396518 1.33486e-07 Final line search alpha, max atom move = 1 1.33486e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24028 | 0.24028 | 0.24028 | 0.0 | 80.79 Neigh | 0.021047 | 0.021047 | 0.021047 | 0.0 | 7.08 Comm | 0.0095694 | 0.0095694 | 0.0095694 | 0.0 | 3.22 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.13 Other | | 0.02605 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1503534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503534 -389.31836 -389.31836 182.81556 12.215095 98.81553 437.41606 -389.31836 0 1503600 -389.32121 -389.32121 -1.9658838 -2.1093223 0.49553051 -4.2838596 -389.32121 0 1503700 -389.32125 -389.32125 -1.1955502 -1.3349974 -0.11564468 -2.1360085 -389.32125 0 1503800 -389.32125 -389.32125 0.13309518 0.12813241 0.13277883 0.1383743 -389.32125 0 1503900 -389.32125 -389.32125 0.07707111 0.087373042 0.081462417 0.06237787 -389.32125 0 1504000 -389.32125 -389.32125 0.00010193978 3.5854743e-05 0.00021067364 5.9290953e-05 -389.32125 0 1504100 -389.32125 -389.32125 1.6639651e-07 -9.6950056e-06 6.2059043e-05 -5.1864848e-05 -389.32125 0 1504108 -389.32125 -389.32125 1.1134053e-06 -3.5489814e-07 1.654985e-06 2.0401291e-06 -389.32125 0 Loop time of 0.362213 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 = -389.318356668 -389.321252368 -389.321252368 Force two-norm initial, final = 0.568859 1.42955e-08 Force max component initial, final = 0.519426 4.21375e-09 Final line search alpha, max atom move = 1 4.21375e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29793 | 0.29793 | 0.29793 | 0.0 | 82.25 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 5.33 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 3.19 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.12 Other | | 0.03288 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1504108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504108 -389.24215 -389.24215 188.72815 -1.109984 102.30087 464.99358 -389.24215 0 1504200 -389.2451 -389.2451 -7.7433646 -8.9686155 -7.1542918 -7.1071863 -389.2451 0 1504300 -389.24512 -389.24512 1.0093498 1.3536296 -0.50933003 2.1837499 -389.24512 0 1504400 -389.24513 -389.24513 1.0290026 1.8363579 0.97183522 0.27881459 -389.24513 0 1504500 -389.24513 -389.24513 -0.17684508 -0.4987646 -0.79832049 0.76654985 -389.24513 0 1504600 -389.24513 -389.24513 -0.10025426 -0.086932423 -0.01357534 -0.200255 -389.24513 0 1504700 -389.24513 -389.24513 -0.0076762238 -0.02847538 -0.022213429 0.027660138 -389.24513 0 1504800 -389.24513 -389.24513 -0.015279394 -0.025183513 0.022700808 -0.043355477 -389.24513 0 1504900 -389.24513 -389.24513 -0.0046365603 0.012774947 -0.0082555737 -0.018429054 -389.24513 0 1505000 -389.24513 -389.24513 -0.00023139053 -0.0005273307 0.00028090225 -0.00044774315 -389.24513 0 1505100 -389.24513 -389.24513 -7.1290711e-07 3.1303027e-06 -6.6261959e-06 1.3571718e-06 -389.24513 0 1505129 -389.24513 -389.24513 1.3829304e-08 -9.0904765e-08 2.3966269e-09 1.2999605e-07 -389.24513 0 Loop time of 0.599802 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242146898 -389.245127018 -389.245127018 Force two-norm initial, final = 0.599218 4.2423e-10 Force max component initial, final = 0.55232 1.54393e-10 Final line search alpha, max atom move = 1 1.54393e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 85.00 Neigh | 0.016558 | 0.016558 | 0.016558 | 0.0 | 2.76 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 3.01 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.05444 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 57 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505129 -389.30932 -389.30932 -112.15376 -13.230094 -7.2063299 -316.02485 -389.30932 0 1505200 -389.31092 -389.31092 -0.7232744 -28.833265 1.7676602 24.895782 -389.31092 0 1505300 -389.31094 -389.31094 -4.1214657 -5.5549586 -4.6999247 -2.1095138 -389.31094 0 1505400 -389.31094 -389.31094 -0.32729944 -0.43610956 -0.25396373 -0.29182502 -389.31094 0 1505500 -389.31094 -389.31094 -0.16941469 -0.11736105 0.60836916 -0.99925218 -389.31094 0 1505600 -389.31094 -389.31094 -0.050731975 -0.038892059 -0.058307022 -0.054996845 -389.31094 0 1505700 -389.31094 -389.31094 -0.00036785712 0.0056028569 -0.013286648 0.0065802194 -389.31094 0 1505800 -389.31094 -389.31094 6.0687337e-05 -0.0052690036 0.0025503683 0.0029006973 -389.31094 0 1505810 -389.31094 -389.31094 0.0051076213 0.0052186201 0.0058118681 0.0042923758 -389.31094 0 Loop time of 0.415516 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 = -389.309324069 -389.310940843 -389.310940843 Force two-norm initial, final = 0.400025 1.10232e-05 Force max component initial, final = 0.375482 6.9033e-06 Final line search alpha, max atom move = 1 6.9033e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34271 | 0.34271 | 0.34271 | 0.0 | 82.48 Neigh | 0.022245 | 0.022245 | 0.022245 | 0.0 | 5.35 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 3.15 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.13 Other | | 0.03684 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1505810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505810 -389.24224 -389.24224 128.87311 -45.915753 68.57243 363.96265 -389.24224 0 1505900 -389.24403 -389.24403 4.5351489 10.766324 7.2636876 -4.4245651 -389.24403 0 1506000 -389.24406 -389.24406 -0.15562162 -0.055044753 -0.29442247 -0.11739764 -389.24406 0 1506100 -389.24406 -389.24406 -0.061289169 -0.059947275 -0.075349562 -0.048570669 -389.24406 0 1506200 -389.24406 -389.24406 0.0018677347 0.0011468782 0.0019832843 0.0024730414 -389.24406 0 1506230 -389.24406 -389.24406 -1.2869748e-05 0.00055930578 0.00033940407 -0.0009373191 -389.24406 0 Loop time of 0.278713 on 1 procs for 420 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 = -389.242243273 -389.244064083 -389.244064083 Force two-norm initial, final = 0.468884 1.86464e-06 Force max component initial, final = 0.432354 1.1133e-06 Final line search alpha, max atom move = 1 1.1133e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21416 | 0.21416 | 0.21416 | 0.0 | 76.84 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 11.22 Comm | 0.0094788 | 0.0094788 | 0.0094788 | 0.0 | 3.40 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.12 Other | | 0.02343 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1506230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506230 -389.18422 -389.18422 120.53276 -15.501493 55.829353 321.27042 -389.18422 0 1506300 -389.18556 -389.18556 -0.20241883 3.6366573 6.9280605 -11.171974 -389.18556 0 1506400 -389.18558 -389.18558 0.44415301 0.19785299 0.96205909 0.17254696 -389.18558 0 1506500 -389.18558 -389.18558 0.17030922 0.37672816 -0.36205522 0.49625472 -389.18558 0 1506600 -389.18558 -389.18558 -0.024083781 0.024655098 -0.27826058 0.18135414 -389.18558 0 1506700 -389.18558 -389.18558 0.00126819 -0.016445091 -0.0037457056 0.023995367 -389.18558 0 1506800 -389.18558 -389.18558 -0.00014655302 0.00012902102 -0.0008924221 0.00032374201 -389.18558 0 1506900 -389.18558 -389.18558 -3.5311264e-06 -2.2793918e-06 3.4130651e-06 -1.1727052e-05 -389.18558 0 1507000 -389.18558 -389.18558 1.4286603e-07 -5.6603105e-07 -3.6812036e-07 1.3627495e-06 -389.18558 0 1507100 -389.18558 -389.18558 -7.1202655e-09 -6.204123e-08 -1.980125e-09 4.2660558e-08 -389.18558 0 1507200 -389.18558 -389.18558 -3.343102e-08 -2.9022988e-08 -3.184173e-08 -3.9428342e-08 -389.18558 0 1507250 -389.18558 -389.18558 -5.4422257e-08 -7.22558e-08 -3.8959937e-08 -5.2051035e-08 -389.18558 0 Loop time of 0.596779 on 1 procs for 1020 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 = -389.184215928 -389.185578922 -389.185578922 Force two-norm initial, final = 0.408937 1.22438e-10 Force max component initial, final = 0.381717 8.58705e-11 Final line search alpha, max atom move = 1 8.58705e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51629 | 0.51629 | 0.51629 | 0.0 | 86.51 Neigh | 0.0066986 | 0.0066986 | 0.0066986 | 0.0 | 1.12 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 2.96 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.13 Other | | 0.05518 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 22 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 : 1507250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507250 -389.13903 -389.13903 117.87339 30.567678 40.252405 282.8001 -389.13903 0 1507300 -389.13997 -389.13997 6.2638365 -5.074896 6.0555243 17.810881 -389.13997 0 1507400 -389.14001 -389.14001 -0.073434211 0.12188906 -0.073232319 -0.26895937 -389.14001 0 1507500 -389.14001 -389.14001 -0.013491401 0.0051399717 0.0064765918 -0.052090767 -389.14001 0 1507600 -389.14001 -389.14001 -0.012152531 -0.015153572 -0.011839574 -0.0094644476 -389.14001 0 1507700 -389.14001 -389.14001 -1.7346511e-06 -1.7854478e-05 2.2507698e-06 1.0399755e-05 -389.14001 0 1507800 -389.14001 -389.14001 -2.1564371e-06 -2.3436209e-06 2.4106651e-06 -6.5363553e-06 -389.14001 0 1507900 -389.14001 -389.14001 -1.6779014e-09 2.248271e-08 -3.6178601e-09 -2.3898554e-08 -389.14001 0 1508000 -389.14001 -389.14001 5.7429219e-10 -3.4793414e-09 2.7735838e-09 2.4286342e-09 -389.14001 0 1508089 -389.14001 -389.14001 -9.2335402e-09 -2.7864884e-09 -1.4272345e-08 -1.0641787e-08 -389.14001 0 Loop time of 0.502995 on 1 procs for 839 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139033293 -389.140007568 -389.140007568 Force two-norm initial, final = 0.357957 2.2281e-11 Force max component initial, final = 0.336075 1.69655e-11 Final line search alpha, max atom move = 1 1.69655e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42169 | 0.42169 | 0.42169 | 0.0 | 83.84 Neigh | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.83 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 3.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.04566 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1508089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508089 -389.10469 -389.10469 66.198157 -29.957675 5.1216713 223.43047 -389.10469 0 1508100 -389.10514 -389.10514 24.143741 53.399592 44.086871 -25.05524 -389.10514 0 1508200 -389.10525 -389.10525 -1.8877166 -1.352377 -2.9416152 -1.3691576 -389.10525 0 1508300 -389.10525 -389.10525 1.0905023 0.85183029 1.1364184 1.2832581 -389.10525 0 1508400 -389.10525 -389.10525 0.031899796 0.028660848 -0.021030622 0.088069164 -389.10525 0 1508500 -389.10525 -389.10525 0.0004488118 0.00067711246 0.012124539 -0.011455217 -389.10525 0 1508600 -389.10525 -389.10525 0.00015348546 -0.0019157747 0.0014184032 0.00095782788 -389.10525 0 1508625 -389.10525 -389.10525 -2.5708342e-05 -0.00017248973 9.4136843e-05 1.227861e-06 -389.10525 0 Loop time of 0.327597 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104693721 -389.10525234 -389.10525234 Force two-norm initial, final = 0.279044 4.87855e-07 Force max component initial, final = 0.265568 2.05051e-07 Final line search alpha, max atom move = 1 2.05051e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27051 | 0.27051 | 0.27051 | 0.0 | 82.57 Neigh | 0.017459 | 0.017459 | 0.017459 | 0.0 | 5.33 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.13 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.13 Other | | 0.02886 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508625 -389.08152 -389.08152 128.46283 137.72574 15.825912 231.83684 -389.08152 0 1508700 -389.08204 -389.08204 -21.955005 -34.452921 -12.396419 -19.015676 -389.08204 0 1508800 -389.08205 -389.08205 -0.4670684 -0.082516164 -0.90303058 -0.41565846 -389.08205 0 1508900 -389.08205 -389.08205 -0.04825472 -0.014373604 -0.18699675 0.056606197 -389.08205 0 1509000 -389.08205 -389.08205 0.0035367958 0.051640096 -0.01231003 -0.028719678 -389.08205 0 1509100 -389.08205 -389.08205 0.0089797298 0.0074291284 0.011241801 0.0082682595 -389.08205 0 1509200 -389.08205 -389.08205 0.0033184423 0.0027824692 0.0031522847 0.004020573 -389.08205 0 1509290 -389.08205 -389.08205 1.3537043e-05 -4.8239121e-05 6.8460248e-05 2.039e-05 -389.08205 0 Loop time of 0.398501 on 1 procs for 665 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 = -389.081517242 -389.082045553 -389.082045553 Force two-norm initial, final = 0.328255 1.10598e-07 Force max component initial, final = 0.275592 8.14084e-08 Final line search alpha, max atom move = 1 8.14084e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3366 | 0.3366 | 0.3366 | 0.0 | 84.47 Neigh | 0.012109 | 0.012109 | 0.012109 | 0.0 | 3.04 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 3.08 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03692 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 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 : 1509290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509290 -389.07162 -389.07162 93.544681 93.598372 10.195849 176.83982 -389.07162 0 1509300 -389.07174 -389.07174 60.008891 55.591608 90.315353 34.119711 -389.07174 0 1509400 -389.07185 -389.07185 -0.40625722 5.1181125 -3.6636981 -2.673186 -389.07185 0 1509500 -389.07185 -389.07185 0.0046861921 0.02105454 0.052826752 -0.059822716 -389.07185 0 1509600 -389.07185 -389.07185 -0.041940053 0.11178571 0.0028950992 -0.24050096 -389.07185 0 1509700 -389.07185 -389.07185 0.018129547 0.094765096 0.061765206 -0.10214166 -389.07185 0 1509715 -389.07185 -389.07185 -0.0025424672 0.0065363302 0.012006316 -0.026170048 -389.07185 0 Loop time of 0.258135 on 1 procs for 425 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 = -389.071624327 -389.071851951 -389.071851951 Force two-norm initial, final = 0.24073 3.84287e-05 Force max component initial, final = 0.210257 3.11146e-05 Final line search alpha, max atom move = 1 3.11146e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21674 | 0.21674 | 0.21674 | 0.0 | 83.96 Neigh | 0.0095367 | 0.0095367 | 0.0095367 | 0.0 | 3.69 Comm | 0.0080404 | 0.0080404 | 0.0080404 | 0.0 | 3.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.12 Other | | 0.02341 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 1509715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509715 -389.07125 -389.07125 -9.6867479 -98.554205 -10.632886 80.126848 -389.07125 0 1509800 -389.07131 -389.07131 -0.27966926 -0.52243368 0.51662915 -0.83320326 -389.07131 0 1509900 -389.07131 -389.07131 -0.19695971 -0.24836414 -0.14708212 -0.19543287 -389.07131 0 1510000 -389.07131 -389.07131 -0.0025616669 -0.0026873413 -0.0021855084 -0.002812151 -389.07131 0 1510100 -389.07131 -389.07131 -4.4417675e-05 -3.5046535e-05 0.00074911961 -0.0008473261 -389.07131 0 1510101 -389.07131 -389.07131 5.920934e-05 3.8505889e-05 4.0813115e-05 9.8309015e-05 -389.07131 0 Loop time of 0.227909 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07124535 -389.071306134 -389.071306134 Force two-norm initial, final = 0.153034 3.22167e-07 Force max component initial, final = 0.117195 1.16887e-07 Final line search alpha, max atom move = 1 1.16887e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19497 | 0.19497 | 0.19497 | 0.0 | 85.55 Neigh | 0.0047734 | 0.0047734 | 0.0047734 | 0.0 | 2.09 Comm | 0.0068488 | 0.0068488 | 0.0068488 | 0.0 | 3.01 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.03 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.13 Other | | 0.02095 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 1510101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510101 -389.08364 -389.08364 -21.011632 -107.36301 -4.0446393 48.372756 -389.08364 0 1510200 -389.08377 -389.08377 -1.040547 -1.0956429 -1.5047876 -0.52121061 -389.08377 0 1510300 -389.08377 -389.08377 -0.73196539 -0.79829899 -1.0551187 -0.34247847 -389.08377 0 1510400 -389.08377 -389.08377 -0.77044518 -0.45528515 -0.8922966 -0.9637538 -389.08377 0 1510500 -389.08377 -389.08377 -0.011118753 0.012927315 0.11275428 -0.15903785 -389.08377 0 1510600 -389.08377 -389.08377 0.0011153547 0.0023409866 -0.0021321382 0.0031372157 -389.08377 0 1510645 -389.08377 -389.08377 0.0013443567 0.00081958906 0.0016665157 0.0015469654 -389.08377 0 Loop time of 0.324425 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 = -389.083638111 -389.083774056 -389.083774056 Force two-norm initial, final = 0.147515 2.91434e-06 Force max component initial, final = 0.12767 1.98163e-06 Final line search alpha, max atom move = 1 1.98163e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2807 | 0.2807 | 0.2807 | 0.0 | 86.52 Neigh | 0.0036097 | 0.0036097 | 0.0036097 | 0.0 | 1.11 Comm | 0.0096133 | 0.0096133 | 0.0096133 | 0.0 | 2.96 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.14 Other | | 0.02996 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1510645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510645 -389.10768 -389.10768 49.157273 60.279251 12.991779 74.200788 -389.10768 0 1510700 -389.10784 -389.10784 2.9276318 2.9382569 3.7448555 2.0997832 -389.10784 0 1510800 -389.10784 -389.10784 -0.014130405 -0.01851072 -0.023138623 -0.00074187303 -389.10784 0 1510900 -389.10784 -389.10784 0.00042217009 0.00028902038 0.00017265247 0.00080483742 -389.10784 0 1511000 -389.10784 -389.10784 -1.4926844e-05 -1.5291066e-05 -1.5367173e-05 -1.4122295e-05 -389.10784 0 1511100 -389.10784 -389.10784 -5.3946422e-07 -4.4540249e-07 -6.468622e-07 -5.2612795e-07 -389.10784 0 1511200 -389.10784 -389.10784 5.4409868e-09 4.8018936e-09 1.4377381e-09 1.0083329e-08 -389.10784 0 1511300 -389.10784 -389.10784 9.1106928e-10 2.4662635e-09 -3.3406172e-09 3.6075615e-09 -389.10784 0 1511370 -389.10784 -389.10784 -8.658132e-12 4.0186939e-10 -2.3883724e-10 -1.8900655e-10 -389.10784 0 Loop time of 0.426708 on 1 procs for 725 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 = -389.107679145 -389.107841097 -389.107841097 Force two-norm initial, final = 0.125652 1.10005e-12 Force max component initial, final = 0.0882331 4.77891e-13 Final line search alpha, max atom move = 1 4.77891e-13 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36953 | 0.36953 | 0.36953 | 0.0 | 86.60 Neigh | 0.0052707 | 0.0052707 | 0.0052707 | 0.0 | 1.24 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 2.93 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.13 Other | | 0.03873 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1511370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511370 -389.14247 -389.14247 -53.070583 -23.651213 -32.31927 -103.24127 -389.14247 0 1511400 -389.1429 -389.1429 2.8555333 6.5265518 -0.63511015 2.6751582 -389.1429 0 1511500 -389.14291 -389.14291 -0.36851405 -0.070363314 -0.5200999 -0.51507893 -389.14291 0 1511600 -389.14291 -389.14291 -0.061915831 -0.14157038 -0.048295779 0.0041186656 -389.14291 0 1511700 -389.14291 -389.14291 -0.094603208 -0.11525898 -0.018284466 -0.15026618 -389.14291 0 1511800 -389.14291 -389.14291 0.00057347098 0.0020777753 -0.00022646796 -0.0001308944 -389.14291 0 1511900 -389.14291 -389.14291 1.6329787e-05 8.6387016e-05 -0.00017522712 0.00013782946 -389.14291 0 1511937 -389.14291 -389.14291 -1.6067027e-07 -2.9263121e-07 -2.7031777e-06 2.5137981e-06 -389.14291 0 Loop time of 0.340918 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142466718 -389.142909237 -389.142909237 Force two-norm initial, final = 0.154206 1.32771e-08 Force max component initial, final = 0.122773 3.21429e-09 Final line search alpha, max atom move = 1 3.21429e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29194 | 0.29194 | 0.29194 | 0.0 | 85.63 Neigh | 0.0072141 | 0.0072141 | 0.0072141 | 0.0 | 2.12 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 2.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.13 Other | | 0.03104 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1511937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511937 -389.18825 -389.18825 -109.70828 -37.936328 -57.308801 -233.87972 -389.18825 0 1512000 -389.18921 -389.18921 -0.39392637 0.29427646 -4.0719489 2.5958933 -389.18921 0 1512100 -389.18922 -389.18922 0.21493494 0.43388167 0.27540495 -0.064481806 -389.18922 0 1512200 -389.18922 -389.18922 0.81138313 0.010069851 1.0251178 1.3989618 -389.18922 0 1512300 -389.18922 -389.18922 -0.044150852 -0.48777841 0.53753548 -0.18220963 -389.18922 0 1512400 -389.18922 -389.18922 -0.12235766 -0.31953133 0.029599962 -0.077141616 -389.18922 0 1512500 -389.18922 -389.18922 -0.050582923 -0.1125043 -0.07684849 0.037604023 -389.18922 0 1512600 -389.18922 -389.18922 -0.033165046 -0.057464838 -0.035425864 -0.0066044355 -389.18922 0 1512626 -389.18922 -389.18922 -0.033690867 -0.019710083 -0.017031595 -0.064330922 -389.18922 0 Loop time of 0.424096 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188254463 -389.189216927 -389.189216927 Force two-norm initial, final = 0.308971 8.38118e-05 Force max component initial, final = 0.278105 7.64964e-05 Final line search alpha, max atom move = 1 7.64964e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35546 | 0.35546 | 0.35546 | 0.0 | 83.82 Neigh | 0.016595 | 0.016595 | 0.016595 | 0.0 | 3.91 Comm | 0.013089 | 0.013089 | 0.013089 | 0.0 | 3.09 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.03833 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1512626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512626 -389.24073 -389.24073 -111.35223 -14.159268 -68.276249 -251.62119 -389.24073 0 1512700 -389.24195 -389.24195 -6.886116 -23.412384 -5.5281794 8.2822156 -389.24195 0 1512800 -389.24196 -389.24196 -0.38196208 -0.50100939 -0.29616952 -0.34870731 -389.24196 0 1512900 -389.24196 -389.24196 -0.061860763 -0.074949155 -0.063782925 -0.046850209 -389.24196 0 1513000 -389.24196 -389.24196 -0.00037218392 -0.00092424901 0.0016987635 -0.0018910663 -389.24196 0 1513020 -389.24196 -389.24196 -0.00033523176 -0.00088964278 0.00049505427 -0.00061110678 -389.24196 0 Loop time of 0.249174 on 1 procs for 394 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 = -389.240731663 -389.241958364 -389.241958364 Force two-norm initial, final = 0.333343 4.3904e-06 Force max component initial, final = 0.299153 1.07621e-06 Final line search alpha, max atom move = 1 1.07621e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20242 | 0.20242 | 0.20242 | 0.0 | 81.24 Neigh | 0.016753 | 0.016753 | 0.016753 | 0.0 | 6.72 Comm | 0.0078471 | 0.0078471 | 0.0078471 | 0.0 | 3.15 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.12 Other | | 0.02178 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1513020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513020 -389.29461 -389.29461 -191.70914 -70.851439 -81.078487 -423.19748 -389.29461 0 1513100 -389.29712 -389.29712 -21.437554 -7.3504258 -22.779532 -34.182703 -389.29712 0 1513200 -389.29717 -389.29717 -0.41756221 -0.81008664 -0.51747353 0.074873546 -389.29717 0 1513300 -389.29717 -389.29717 -0.14552268 -0.06369329 -0.32338861 -0.049486132 -389.29717 0 1513400 -389.29717 -389.29717 0.0055165633 -0.14766503 0.083007762 0.081206962 -389.29717 0 1513500 -389.29717 -389.29717 0.0047230614 -0.009558415 0.019589841 0.0041377581 -389.29717 0 1513600 -389.29717 -389.29717 0.00062650124 0.0007922165 0.00065518245 0.00043210477 -389.29717 0 1513700 -389.29717 -389.29717 4.4298513e-06 2.2259312e-05 3.42371e-06 -1.2393468e-05 -389.29717 0 1513701 -389.29717 -389.29717 1.3183539e-06 -4.4239448e-05 3.224062e-06 4.4970448e-05 -389.29717 0 Loop time of 0.440179 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294614261 -389.297174715 -389.297174715 Force two-norm initial, final = 0.538979 8.81618e-08 Force max component initial, final = 0.503059 5.34639e-08 Final line search alpha, max atom move = 1 5.34639e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3583 | 0.3583 | 0.3583 | 0.0 | 81.40 Neigh | 0.028104 | 0.028104 | 0.028104 | 0.0 | 6.38 Comm | 0.014016 | 0.014016 | 0.014016 | 0.0 | 3.18 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.0391 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1513701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513701 -389.35044 -389.35044 -217.35801 -87.704945 -87.002679 -477.36641 -389.35044 0 1513800 -389.35327 -389.35327 -4.2062099 -22.43669 13.597073 -3.7790134 -389.35327 0 1513900 -389.35328 -389.35328 1.0975435 1.182626 2.547394 -0.43738964 -389.35328 0 1514000 -389.35328 -389.35328 1.2014303 0.94091319 1.220021 1.4433568 -389.35328 0 1514100 -389.35328 -389.35328 0.28428346 0.12495739 -0.046493044 0.77438602 -389.35328 0 1514200 -389.35328 -389.35328 0.083155523 0.069473336 0.049606003 0.13038723 -389.35328 0 1514300 -389.35328 -389.35328 0.20576351 0.1459446 -0.017325766 0.4886717 -389.35328 0 1514400 -389.35328 -389.35328 0.065688869 0.24481461 -0.10981511 0.062067107 -389.35328 0 1514500 -389.35328 -389.35328 6.3475652e-05 0.0014364904 -0.002277894 0.0010318305 -389.35328 0 1514598 -389.35328 -389.35328 1.5812162e-06 1.4866479e-05 2.5312671e-05 -3.5435501e-05 -389.35328 0 Loop time of 0.561191 on 1 procs for 897 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 = -389.350439957 -389.353284348 -389.353284348 Force two-norm initial, final = 0.605718 1.03922e-07 Force max component initial, final = 0.567253 4.2114e-08 Final line search alpha, max atom move = 1 4.2114e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46703 | 0.46703 | 0.46703 | 0.0 | 83.22 Neigh | 0.025039 | 0.025039 | 0.025039 | 0.0 | 4.46 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 3.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.12 Other | | 0.0508 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514598 -389.39875 -389.39875 -152.81317 -64.07006 -69.127338 -325.2421 -389.39875 0 1514600 -389.39884 -389.39884 -34.289505 -62.543381 -61.595976 21.270842 -389.39884 0 1514700 -389.40034 -389.40034 -1.08309 0.23523646 -1.845624 -1.6388826 -389.40034 0 1514800 -389.40035 -389.40035 -0.11731803 0.3581021 -0.3767193 -0.33333688 -389.40035 0 1514900 -389.40035 -389.40035 -0.16781476 0.64694509 -0.95284235 -0.19754702 -389.40035 0 1515000 -389.40035 -389.40035 -0.2024288 -0.09519584 -0.39676037 -0.11533018 -389.40035 0 1515100 -389.40035 -389.40035 0.029794645 0.055088857 0.028069751 0.0062253281 -389.40035 0 1515200 -389.40035 -389.40035 -0.0031747567 -0.010275352 -0.014172641 0.014923723 -389.40035 0 1515300 -389.40035 -389.40035 -0.0065456679 -0.0062710524 -0.0074643721 -0.005901579 -389.40035 0 1515363 -389.40035 -389.40035 -8.5924038e-06 -0.00028003069 0.00027558139 -2.1327911e-05 -389.40035 0 Loop time of 0.480288 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 = -389.398754092 -389.400346924 -389.400346924 Force two-norm initial, final = 0.42112 5.7306e-07 Force max component initial, final = 0.386348 3.32544e-07 Final line search alpha, max atom move = 1 3.32544e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39985 | 0.39985 | 0.39985 | 0.0 | 83.25 Neigh | 0.021824 | 0.021824 | 0.021824 | 0.0 | 4.54 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 3.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04304 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1515363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515363 -389.42835 -389.42835 -68.168935 -49.454971 -26.646129 -128.4057 -389.42835 0 1515400 -389.42883 -389.42883 -5.7342189 -8.3743713 -3.276237 -5.5520484 -389.42883 0 1515500 -389.42885 -389.42885 0.93024715 1.4691436 0.33611074 0.98548709 -389.42885 0 1515600 -389.42885 -389.42885 0.50806773 0.75176113 0.4712829 0.30115917 -389.42885 0 1515700 -389.42885 -389.42885 0.032242078 0.035474902 0.070992502 -0.0097411697 -389.42885 0 1515800 -389.42885 -389.42885 2.6843725e-05 -0.00022639249 0.00023342166 7.3502004e-05 -389.42885 0 1515900 -389.42885 -389.42885 1.1186459e-06 -4.9443992e-07 -4.2034527e-06 8.0538303e-06 -389.42885 0 1516000 -389.42885 -389.42885 -7.5507726e-08 -6.0734784e-08 -1.213819e-07 -4.4406495e-08 -389.42885 0 1516100 -389.42885 -389.42885 -1.0612318e-10 -5.0414913e-10 -7.2308716e-10 9.0886676e-10 -389.42885 0 1516111 -389.42885 -389.42885 6.7312307e-09 6.3680276e-09 1.0520175e-08 3.3054896e-09 -389.42885 0 Loop time of 0.447832 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428347686 -389.428847948 -389.428847948 Force two-norm initial, final = 0.183447 1.54706e-11 Force max component initial, final = 0.152495 1.24923e-11 Final line search alpha, max atom move = 1 1.24923e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38418 | 0.38418 | 0.38418 | 0.0 | 85.79 Neigh | 0.0097418 | 0.0097418 | 0.0097418 | 0.0 | 2.18 Comm | 0.013308 | 0.013308 | 0.013308 | 0.0 | 2.97 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.12 Other | | 0.0399 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1516111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516111 -389.4334 -389.4334 -41.617333 -63.470774 11.386309 -72.767534 -389.4334 0 1516200 -389.43349 -389.43349 0.62738825 0.79658831 0.51439049 0.57118595 -389.43349 0 1516300 -389.43349 -389.43349 0.29254024 0.41784563 0.078827408 0.38094769 -389.43349 0 1516400 -389.43349 -389.43349 0.092810994 -0.078946153 0.19219273 0.1651864 -389.43349 0 1516500 -389.43349 -389.43349 0.0087957154 0.0072944875 0.0071183834 0.011974275 -389.43349 0 1516564 -389.43349 -389.43349 0.0023647389 0.0013539907 0.0022109717 0.0035292543 -389.43349 0 Loop time of 0.277361 on 1 procs for 453 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 = -389.433403334 -389.433492916 -389.433492916 Force two-norm initial, final = 0.117893 8.04837e-06 Force max component initial, final = 0.0864095 4.19097e-06 Final line search alpha, max atom move = 1 4.19097e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23736 | 0.23736 | 0.23736 | 0.0 | 85.58 Neigh | 0.0063875 | 0.0063875 | 0.0063875 | 0.0 | 2.30 Comm | 0.0082409 | 0.0082409 | 0.0082409 | 0.0 | 2.97 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.12 Other | | 0.02498 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1516564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516564 -389.41167 -389.41167 24.686247 -5.733694 59.761816 20.030619 -389.41167 0 1516600 -389.41199 -389.41199 -0.35586169 -1.5343908 0.44467249 0.022133302 -389.41199 0 1516700 -389.41199 -389.41199 -0.11735856 -0.10096551 -0.14979342 -0.10131677 -389.41199 0 1516800 -389.41199 -389.41199 -0.021651318 -0.045110116 0.015106131 -0.034949968 -389.41199 0 1516900 -389.41199 -389.41199 -0.11389191 -0.10725247 -0.14330931 -0.091113956 -389.41199 0 1517000 -389.41199 -389.41199 0.00039583193 0.00039253019 0.00029805516 0.00049691043 -389.41199 0 1517100 -389.41199 -389.41199 7.8668184e-07 1.1504065e-05 -6.148577e-06 -2.9954423e-06 -389.41199 0 1517200 -389.41199 -389.41199 -3.087967e-08 -2.2829503e-08 -4.1885209e-08 -2.7924297e-08 -389.41199 0 1517293 -389.41199 -389.41199 7.7855045e-09 1.452797e-08 6.3184001e-09 2.5101432e-09 -389.41199 0 Loop time of 0.428729 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4116718 -389.411989549 -389.411989549 Force two-norm initial, final = 0.105458 2.03412e-11 Force max component initial, final = 0.0709594 1.72516e-11 Final line search alpha, max atom move = 1 1.72516e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 87.52 Neigh | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.27 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 2.86 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.13 Other | | 0.03939 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517293 -389.35939 -389.35939 181.54045 142.27249 121.95734 280.39152 -389.35939 0 1517300 -389.36115 -389.36115 -104.40497 -98.491855 -96.649735 -118.07333 -389.36115 0 1517400 -389.36145 -389.36145 -1.0115754 -3.1508538 0.3384411 -0.22231343 -389.36145 0 1517500 -389.36145 -389.36145 0.36135081 0.64956277 0.067061693 0.36742796 -389.36145 0 1517600 -389.36145 -389.36145 0.093719232 0.25272004 0.046997293 -0.018559634 -389.36145 0 1517700 -389.36145 -389.36145 -0.016864323 -0.023755304 -0.010667211 -0.016170453 -389.36145 0 1517800 -389.36145 -389.36145 -0.0035590131 -0.013681628 0.0056900463 -0.0026854573 -389.36145 0 1517900 -389.36145 -389.36145 -1.397516e-06 0.00093411201 -0.00054306979 -0.00039523477 -389.36145 0 1518000 -389.36145 -389.36145 2.3922986e-05 2.4581861e-05 2.418306e-05 2.3004038e-05 -389.36145 0 1518100 -389.36145 -389.36145 2.2967516e-06 2.1125876e-06 2.9228624e-06 1.8548047e-06 -389.36145 0 1518172 -389.36145 -389.36145 9.3780418e-09 6.1872331e-09 8.5367345e-09 1.3410158e-08 -389.36145 0 Loop time of 0.529069 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359393863 -389.361454209 -389.361454209 Force two-norm initial, final = 0.439319 3.03553e-11 Force max component initial, final = 0.332939 1.59246e-11 Final line search alpha, max atom move = 1 1.59246e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44988 | 0.44988 | 0.44988 | 0.0 | 85.03 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 2.85 Comm | 0.015931 | 0.015931 | 0.015931 | 0.0 | 3.01 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.12 Other | | 0.04738 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1518172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518172 -389.28044 -389.28044 223.47089 117.65099 65.273225 487.48845 -389.28044 0 1518200 -389.28427 -389.28427 -13.12102 -13.986512 -11.060914 -14.315634 -389.28427 0 1518300 -389.28442 -389.28442 -8.3855639 -11.169428 -10.687347 -3.2999168 -389.28442 0 1518400 -389.28442 -389.28442 -0.36751709 -0.40142451 -0.29977527 -0.40135149 -389.28442 0 1518500 -389.28442 -389.28442 -0.075652798 -0.14639012 -0.04299161 -0.037576668 -389.28442 0 1518600 -389.28442 -389.28442 -0.010453315 -0.0040998763 -0.034250308 0.0069902395 -389.28442 0 1518683 -389.28442 -389.28442 0.023075187 0.030052805 0.024167117 0.01500564 -389.28442 0 Loop time of 0.328451 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280444673 -389.284423915 -389.284423915 Force two-norm initial, final = 0.648941 5.76096e-05 Force max component initial, final = 0.578974 3.57069e-05 Final line search alpha, max atom move = 1 3.57069e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26791 | 0.26791 | 0.26791 | 0.0 | 81.57 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 6.43 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.13 Other | | 0.02856 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1518683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518683 -389.18003 -389.18003 314.66637 156.63927 108.0517 679.30816 -389.18003 0 1518700 -389.18592 -389.18592 67.934795 136.33556 -16.345588 83.814413 -389.18592 0 1518800 -389.18644 -389.18644 5.7086509 7.0735359 3.4985069 6.5539097 -389.18644 0 1518900 -389.18647 -389.18647 -1.281672 -2.2280367 -0.29769536 -1.3192841 -389.18647 0 1519000 -389.18647 -389.18647 -0.39199103 -0.7013821 -0.24980804 -0.22478296 -389.18647 0 1519100 -389.18647 -389.18647 0.46650084 0.25086449 0.67856313 0.47007488 -389.18647 0 1519200 -389.18647 -389.18647 -0.065241877 -0.11599935 0.023616687 -0.10334297 -389.18647 0 1519300 -389.18647 -389.18647 -0.0058957899 -0.0054137547 0.00085496288 -0.013128578 -389.18647 0 1519400 -389.18647 -389.18647 0.00052946918 0.0071012286 -0.0081863054 0.0026734843 -389.18647 0 1519500 -389.18647 -389.18647 -1.6581033e-05 -1.5484575e-05 -1.8108556e-05 -1.6149969e-05 -389.18647 0 1519600 -389.18647 -389.18647 -4.7932317e-09 1.8237017e-08 -2.740925e-08 -5.2074618e-09 -389.18647 0 1519700 -389.18647 -389.18647 -8.1593526e-08 -8.8050541e-08 -7.6573639e-08 -8.0156399e-08 -389.18647 0 1519759 -389.18647 -389.18647 8.7621717e-09 1.1354601e-08 5.2424572e-09 9.6894566e-09 -389.18647 0 Loop time of 0.655773 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180030325 -389.186466526 -389.186466526 Force two-norm initial, final = 0.891181 1.90916e-11 Force max component initial, final = 0.807015 1.34972e-11 Final line search alpha, max atom move = 1 1.34972e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55435 | 0.55435 | 0.55435 | 0.0 | 84.53 Neigh | 0.021145 | 0.021145 | 0.021145 | 0.0 | 3.22 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 3.04 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.05938 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1519759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519759 -389.06854 -389.06854 355.20522 161.52876 112.86717 791.21973 -389.06854 0 1519800 -389.07622 -389.07622 50.161824 2.4426479 94.215426 53.827399 -389.07622 0 1519900 -389.07668 -389.07668 8.6402427 6.3883267 11.932564 7.5998377 -389.07668 0 1520000 -389.07669 -389.07669 0.44246598 0.81933169 1.0710079 -0.56294163 -389.07669 0 1520100 -389.07669 -389.07669 -0.088319928 -0.70139444 0.1655244 0.27091025 -389.07669 0 1520200 -389.07669 -389.07669 -0.38824433 -0.076265887 -0.61247028 -0.47599681 -389.07669 0 1520300 -389.07669 -389.07669 -0.010024096 -0.0034244488 -0.029775483 0.0031276428 -389.07669 0 1520400 -389.07669 -389.07669 -0.0010306634 -0.0014522893 -0.002370885 0.00073118407 -389.07669 0 1520500 -389.07669 -389.07669 1.4355936e-05 2.4651997e-05 0.00014163855 -0.00012322274 -389.07669 0 1520575 -389.07669 -389.07669 -4.9877314e-08 5.8707403e-08 -1.6653687e-07 -4.1802479e-08 -389.07669 0 Loop time of 0.515823 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068540159 -389.076694869 -389.076694869 Force two-norm initial, final = 1.02285 9.80041e-10 Force max component initial, final = 0.94036 2.68502e-10 Final line search alpha, max atom move = 1 2.68502e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42001 | 0.42001 | 0.42001 | 0.0 | 81.43 Neigh | 0.033085 | 0.033085 | 0.033085 | 0.0 | 6.41 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 3.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.04546 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520575 -388.95601 -388.95601 392.28187 208.67913 119.27237 848.8941 -388.95601 0 1520600 -388.96431 -388.96431 -205.57008 -224.41874 -208.72454 -183.56695 -388.96431 0 1520700 -388.9656 -388.9656 2.5227151 5.596203 8.1580899 -6.1861474 -388.9656 0 1520800 -388.96568 -388.96568 0.8615044 0.62295698 0.5638293 1.3977269 -388.96568 0 1520900 -388.96568 -388.96568 0.12347191 -0.50125487 0.88556684 -0.013896232 -388.96568 0 1521000 -388.96568 -388.96568 -0.019426188 -0.16508282 0.075554099 0.031250156 -388.96568 0 1521100 -388.96568 -388.96568 0.00016394546 -0.0010083082 0.0010268462 0.00047329837 -388.96568 0 1521186 -388.96568 -388.96568 0.00010184029 -3.9203575e-06 -0.00050992102 0.00081936226 -388.96568 0 Loop time of 0.406139 on 1 procs for 611 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 = -388.956008207 -388.965682759 -388.965682759 Force two-norm initial, final = 1.09936 1.17546e-06 Force max component initial, final = 1.00943 9.7419e-07 Final line search alpha, max atom move = 1 9.7419e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31665 | 0.31665 | 0.31665 | 0.0 | 77.97 Neigh | 0.04093 | 0.04093 | 0.04093 | 0.0 | 10.08 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 3.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.11 Other | | 0.03437 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521186 -388.85625 -388.85625 427.6813 298.09749 120.52403 864.42237 -388.85625 0 1521200 -388.86464 -388.86464 -477.57651 -385.0307 -495.67733 -552.02148 -388.86464 0 1521300 -388.86787 -388.86787 -2.9705743 -0.41286969 -3.8043515 -4.6945017 -388.86787 0 1521400 -388.86802 -388.86802 5.5103865 8.1199216 6.1568835 2.2543544 -388.86802 0 1521500 -388.86802 -388.86802 0.22095585 -0.05584677 0.50394621 0.21476811 -388.86802 0 1521600 -388.86802 -388.86802 0.20544316 0.28060396 0.17199376 0.16373176 -388.86802 0 1521700 -388.86802 -388.86802 0.0033410937 0.0055373434 0.0091100488 -0.0046241111 -388.86802 0 1521770 -388.86802 -388.86802 0.0045768114 0.0024431657 0.0095414703 0.0017457981 -388.86802 0 Loop time of 0.393865 on 1 procs for 584 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 = -388.856254786 -388.868022709 -388.868022709 Force two-norm initial, final = 1.14063 1.20087e-05 Force max component initial, final = 1.02863 1.13663e-05 Final line search alpha, max atom move = 1 1.13663e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3067 | 0.3067 | 0.3067 | 0.0 | 77.87 Neigh | 0.040686 | 0.040686 | 0.040686 | 0.0 | 10.33 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 3.35 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.03273 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521770 -388.78155 -388.78155 271.05886 190.15185 10.358787 612.66595 -388.78155 0 1521800 -388.7875 -388.7875 4.525508 16.394206 -5.3777638 2.5600821 -388.7875 0 1521900 -388.78816 -388.78816 0.28402588 0.86929063 -1.1374733 1.1202603 -388.78816 0 1522000 -388.78819 -388.78819 0.043929665 -0.2700181 0.23146534 0.17034176 -388.78819 0 1522100 -388.78819 -388.78819 0.035427655 0.47748339 -0.805687 0.43448658 -388.78819 0 1522200 -388.78819 -388.78819 -0.17894665 -0.16524378 0.1658849 -0.53748106 -388.78819 0 1522300 -388.78819 -388.78819 -0.15004308 -0.21109928 0.18230222 -0.42133218 -388.78819 0 1522400 -388.78819 -388.78819 -0.074018361 -0.13238814 -0.021731199 -0.067935741 -388.78819 0 1522500 -388.78819 -388.78819 -0.22058324 -0.26949268 0.09129557 -0.48355262 -388.78819 0 1522600 -388.78819 -388.78819 -0.00020287967 0.00071116213 -0.0010119088 -0.0003078923 -388.78819 0 1522700 -388.78819 -388.78819 -3.2317415e-05 -0.00014132445 0.00020728948 -0.00016291727 -388.78819 0 1522800 -388.78819 -388.78819 -4.5197501e-05 -3.7764387e-05 -6.5496781e-05 -3.2331335e-05 -388.78819 0 1522900 -388.78819 -388.78819 -2.2472964e-07 -4.5445228e-07 -1.598347e-07 -5.9901948e-08 -388.78819 0 1523000 -388.78819 -388.78819 1.3086271e-09 2.1208462e-09 1.685949e-09 1.1908597e-10 -388.78819 0 1523014 -388.78819 -388.78819 1.7970012e-10 3.1900439e-10 1.3644355e-09 -1.1443395e-09 -388.78819 0 Loop time of 0.748821 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781545668 -388.788187253 -388.788187253 Force two-norm initial, final = 0.801354 3.76893e-12 Force max component initial, final = 0.729791 1.62654e-12 Final line search alpha, max atom move = 1 1.62654e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63763 | 0.63763 | 0.63763 | 0.0 | 85.15 Neigh | 0.02014 | 0.02014 | 0.02014 | 0.0 | 2.69 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.00 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.13 Other | | 0.06743 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523014 -388.71774 -388.71774 235.94679 173.95979 19.092493 514.78808 -388.71774 0 1523100 -388.72323 -388.72323 -8.2126787 -5.0764514 -7.619117 -11.942468 -388.72323 0 1523200 -388.72349 -388.72349 -3.7705516 -3.142658 -1.500243 -6.6687539 -388.72349 0 1523300 -388.72349 -388.72349 -1.5712776 -1.8609009 -2.2028656 -0.65006648 -388.72349 0 1523400 -388.72349 -388.72349 -0.07034624 -0.096989359 -0.072449623 -0.041599737 -388.72349 0 1523500 -388.72349 -388.72349 -0.038841488 -0.071603736 -0.022128713 -0.022792014 -388.72349 0 1523600 -388.72349 -388.72349 -0.021777724 -0.040244243 0.02595172 -0.051040649 -388.72349 0 1523700 -388.72349 -388.72349 -0.026042048 -0.012951333 0.029667524 -0.094842336 -388.72349 0 1523755 -388.72349 -388.72349 0.0001045738 0.0021421075 0.0002283817 -0.0020567678 -388.72349 0 Loop time of 0.477604 on 1 procs for 741 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 = -388.717742548 -388.723491281 -388.723491281 Force two-norm initial, final = 0.679985 7.5617e-06 Force max component initial, final = 0.613591 2.55478e-06 Final line search alpha, max atom move = 1 2.55478e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38102 | 0.38102 | 0.38102 | 0.0 | 79.78 Neigh | 0.038854 | 0.038854 | 0.038854 | 0.0 | 8.14 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 3.31 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.04123 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1523755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523755 -388.67041 -388.67041 199.87359 184.69491 14.762866 400.16301 -388.67041 0 1523800 -388.67483 -388.67483 91.891148 88.31977 59.973859 127.37981 -388.67483 0 1523900 -388.67528 -388.67528 -53.175144 -58.59804 -80.041682 -20.88571 -388.67528 0 1524000 -388.6753 -388.6753 0.29264415 -0.011300466 0.12882777 0.76040514 -388.6753 0 1524100 -388.6753 -388.6753 1.3862883 1.5611721 1.26857 1.3291227 -388.6753 0 1524200 -388.6753 -388.6753 0.00066942 0.0065097699 -0.0059816215 0.0014801117 -388.6753 0 1524300 -388.6753 -388.6753 5.053776e-05 4.6897279e-05 5.6601512e-05 4.811449e-05 -388.6753 0 1524391 -388.6753 -388.6753 -8.5116871e-07 -2.0078814e-06 -1.3740208e-07 -4.0822268e-07 -388.6753 0 Loop time of 0.407142 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670411987 -388.675298301 -388.675298301 Force two-norm initial, final = 0.551711 4.52826e-09 Force max component initial, final = 0.477274 2.39631e-09 Final line search alpha, max atom move = 1 2.39631e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32051 | 0.32051 | 0.32051 | 0.0 | 78.72 Neigh | 0.037947 | 0.037947 | 0.037947 | 0.0 | 9.32 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 3.30 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03468 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524391 -388.64019 -388.64019 189.0714 274.47678 4.6152429 288.12217 -388.64019 0 1524400 -388.64221 -388.64221 -100.03561 -350.63548 89.74399 -39.21533 -388.64221 0 1524500 -388.64375 -388.64375 34.217586 59.407675 50.10914 -6.8640571 -388.64375 0 1524600 -388.64383 -388.64383 -0.13203201 -2.6253563 0.81287302 1.4163872 -388.64383 0 1524700 -388.64383 -388.64383 0.31873771 0.48651039 0.043522676 0.42618007 -388.64383 0 1524800 -388.64383 -388.64383 -0.0026287067 -0.0024357355 -0.0050168683 -0.00043351625 -388.64383 0 1524900 -388.64383 -388.64383 1.6473215e-05 1.513263e-05 -2.8019097e-06 3.7088924e-05 -388.64383 0 1525000 -388.64383 -388.64383 5.2233166e-07 6.030593e-06 -3.9931995e-07 -4.064278e-06 -388.64383 0 1525100 -388.64383 -388.64383 5.0606791e-08 1.7131111e-07 -2.8919214e-07 2.697014e-07 -388.64383 0 1525194 -388.64383 -388.64383 -3.706112e-08 -5.1544563e-08 -6.613661e-08 6.4978124e-09 -388.64383 0 Loop time of 0.496975 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 = -388.640192217 -388.643830483 -388.643830483 Force two-norm initial, final = 0.491873 1.03439e-10 Force max component initial, final = 0.343879 7.90042e-11 Final line search alpha, max atom move = 1 7.90042e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40982 | 0.40982 | 0.40982 | 0.0 | 82.46 Neigh | 0.026359 | 0.026359 | 0.026359 | 0.0 | 5.30 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 3.15 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.12 Other | | 0.04435 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 1525194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525194 -388.62645 -388.62645 251.72111 398.72408 14.724057 341.71519 -388.62645 0 1525200 -388.62794 -388.62794 -234.16341 -109.53553 -473.74902 -119.20568 -388.62794 0 1525300 -388.62971 -388.62971 0.82746618 1.4935526 3.4859048 -2.4970588 -388.62971 0 1525400 -388.62979 -388.62979 -0.34742239 -0.46710488 -1.8013031 1.2261408 -388.62979 0 1525500 -388.62979 -388.62979 -0.016159674 -0.092958299 0.07626066 -0.031781383 -388.62979 0 1525600 -388.62979 -388.62979 -0.0047055103 -0.0051490977 -0.0039104329 -0.0050570002 -388.62979 0 1525700 -388.62979 -388.62979 -0.00010087885 0.00058534225 -0.00058879463 -0.00029918416 -388.62979 0 1525800 -388.62979 -388.62979 -5.21737e-08 -5.8127669e-06 2.7279498e-06 2.9282959e-06 -388.62979 0 1525889 -388.62979 -388.62979 7.4827373e-09 -3.311669e-10 1.7710103e-08 5.0692757e-09 -388.62979 0 Loop time of 0.423891 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626452609 -388.629793195 -388.629793195 Force two-norm initial, final = 0.637156 9.77238e-11 Force max component initial, final = 0.47618 2.18174e-11 Final line search alpha, max atom move = 1 2.18174e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34955 | 0.34955 | 0.34955 | 0.0 | 82.46 Neigh | 0.021709 | 0.021709 | 0.021709 | 0.0 | 5.12 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 3.26 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.12 Other | | 0.03817 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 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 : 1525889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525889 -388.62502 -388.62502 99.813735 71.78469 1.0860866 226.57043 -388.62502 0 1525900 -388.6255 -388.6255 -160.83459 -152.01429 -113.17932 -217.31014 -388.6255 0 1526000 -388.62593 -388.62593 3.7485981 3.8851247 4.1345159 3.2261537 -388.62593 0 1526100 -388.62594 -388.62594 -0.7648448 -0.77612986 -0.9390716 -0.57933295 -388.62594 0 1526200 -388.62594 -388.62594 0.071147751 -0.06696173 0.45779533 -0.17739035 -388.62594 0 1526300 -388.62594 -388.62594 0.01868877 -0.041016388 0.043734033 0.053348664 -388.62594 0 1526400 -388.62594 -388.62594 0.041430681 0.030866079 0.03712198 0.056303985 -388.62594 0 1526500 -388.62594 -388.62594 0.0269535 0.032709257 0.030652539 0.017498704 -388.62594 0 1526600 -388.62594 -388.62594 -0.0006186193 0.0015828798 -0.0065604621 0.0031217244 -388.62594 0 1526641 -388.62594 -388.62594 0.0022550572 -7.6265154e-06 0.0039779601 0.002794838 -388.62594 0 Loop time of 0.479862 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 = -388.625021041 -388.625938184 -388.625938184 Force two-norm initial, final = 0.288088 5.84269e-06 Force max component initial, final = 0.27076 4.75605e-06 Final line search alpha, max atom move = 1 4.75605e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38847 | 0.38847 | 0.38847 | 0.0 | 80.96 Neigh | 0.031916 | 0.031916 | 0.031916 | 0.0 | 6.65 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 3.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04323 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 104 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 : 1526641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526641 -388.62617 -388.62617 47.854244 11.464613 -1.6845932 133.78271 -388.62617 0 1526700 -388.62636 -388.62636 16.833875 18.65167 13.808263 18.041693 -388.62636 0 1526800 -388.62637 -388.62637 -0.36862643 -0.97945057 0.10809108 -0.23451981 -388.62637 0 1526900 -388.62637 -388.62637 -0.09042463 -0.047172206 -0.10727545 -0.11682623 -388.62637 0 1527000 -388.62637 -388.62637 0.13292751 0.14116141 0.14732546 0.11029566 -388.62637 0 1527100 -388.62637 -388.62637 0.00040538865 0.00069445092 0.0034056507 -0.0028839357 -388.62637 0 1527200 -388.62637 -388.62637 0.0023699867 0.002869816 0.0021063649 0.0021337792 -388.62637 0 1527300 -388.62637 -388.62637 9.6698062e-08 4.5359437e-05 -6.4110183e-05 1.904084e-05 -388.62637 0 1527400 -388.62637 -388.62637 -3.0860124e-06 -3.1605125e-06 -3.5282468e-06 -2.5692779e-06 -388.62637 0 1527500 -388.62637 -388.62637 -1.8543538e-09 -9.1710829e-09 -2.6931472e-09 6.3011687e-09 -388.62637 0 1527510 -388.62637 -388.62637 7.7610082e-11 -6.5540089e-10 2.2491448e-10 6.6331665e-10 -388.62637 0 Loop time of 0.519338 on 1 procs for 869 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 = -388.626166334 -388.626372809 -388.626372809 Force two-norm initial, final = 0.161187 2.78216e-12 Force max component initial, final = 0.15993 7.92873e-13 Final line search alpha, max atom move = 1 7.92873e-13 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43824 | 0.43824 | 0.43824 | 0.0 | 84.38 Neigh | 0.015348 | 0.015348 | 0.015348 | 0.0 | 2.96 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.13 Other | | 0.04863 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 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 : 1527510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527510 -388.62993 -388.62993 5.6149103 -43.331172 4.2413863 55.934517 -388.62993 0 1527600 -388.63002 -388.63002 0.23058907 0.58523897 0.1473494 -0.040821163 -388.63002 0 1527700 -388.63002 -388.63002 0.26274565 0.2624601 -0.074124491 0.59990133 -388.63002 0 1527800 -388.63002 -388.63002 0.14992236 0.13803967 0.079456537 0.23227088 -388.63002 0 1527900 -388.63002 -388.63002 -0.0058580232 -0.016774652 -0.0078615129 0.0070620958 -388.63002 0 1528000 -388.63002 -388.63002 0.00067018262 5.3992535e-05 0.00091465232 0.001041903 -388.63002 0 1528100 -388.63002 -388.63002 -6.0640905e-05 -6.2702219e-05 -4.880502e-05 -7.0415474e-05 -388.63002 0 1528200 -388.63002 -388.63002 -1.8333707e-08 1.5953887e-07 -1.1432205e-07 -1.0021794e-07 -388.63002 0 1528280 -388.63002 -388.63002 -9.3938421e-09 -3.3297659e-09 -7.3418841e-09 -1.7509876e-08 -388.63002 0 Loop time of 0.453862 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 = -388.62992587 -388.630018981 -388.630018981 Force two-norm initial, final = 0.0905415 2.3817e-11 Force max component initial, final = 0.0668793 2.09348e-11 Final line search alpha, max atom move = 1 2.09348e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39284 | 0.39284 | 0.39284 | 0.0 | 86.56 Neigh | 0.0034716 | 0.0034716 | 0.0034716 | 0.0 | 0.76 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 2.98 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.14 Other | | 0.04329 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528280 -388.63962 -388.63962 -146.33109 -305.69972 11.861867 -145.1554 -388.63962 0 1528300 -388.64082 -388.64082 -93.813672 -156.70646 -5.8923315 -118.84222 -388.64082 0 1528400 -388.64288 -388.64288 2.3597902 1.6592949 1.6136451 3.8064308 -388.64288 0 1528500 -388.64318 -388.64318 1.6489739 -0.12398622 4.6202245 0.45068341 -388.64318 0 1528600 -388.6432 -388.6432 0.347121 -0.92389969 0.97934363 0.98591906 -388.6432 0 1528700 -388.6432 -388.6432 -0.20494655 -0.023652045 -0.48950774 -0.10167987 -388.6432 0 1528800 -388.6432 -388.6432 0.29442668 0.31035772 0.27580921 0.29711311 -388.6432 0 1528900 -388.6432 -388.6432 -0.026200031 -0.027120068 -0.076012499 0.024532473 -388.6432 0 1528917 -388.6432 -388.6432 -0.0008014006 -0.00097844639 -0.00018925156 -0.0012365038 -388.6432 0 Loop time of 0.425224 on 1 procs for 637 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 = -388.639615698 -388.643197885 -388.643197885 Force two-norm initial, final = 0.413729 8.41707e-06 Force max component initial, final = 0.365504 2.39507e-06 Final line search alpha, max atom move = 1 2.39507e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32151 | 0.32151 | 0.32151 | 0.0 | 75.61 Neigh | 0.052402 | 0.052402 | 0.052402 | 0.0 | 12.32 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 3.55 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.03559 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 181 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528917 -388.67323 -388.67323 -167.59872 -240.8224 -10.151202 -251.82256 -388.67323 0 1529000 -388.67778 -388.67778 18.589297 29.580222 9.8494227 16.338245 -388.67778 0 1529100 -388.67798 -388.67798 2.0219011 1.6186344 1.8980854 2.5489835 -388.67798 0 1529200 -388.678 -388.678 0.29409862 0.073682457 -0.22120244 1.0298158 -388.678 0 1529300 -388.678 -388.678 -0.12159267 -0.36099386 -0.18475777 0.18097363 -388.678 0 1529400 -388.678 -388.678 -0.057859148 0.059685421 -0.14873327 -0.084529598 -388.678 0 1529500 -388.678 -388.678 -0.11505676 -0.041021839 -0.12201912 -0.18212931 -388.678 0 1529600 -388.678 -388.678 -0.066936492 -0.098246289 -0.067137153 -0.035426034 -388.678 0 1529700 -388.678 -388.678 0.00098200362 0.003624869 -0.001102503 0.00042364489 -388.678 0 1529724 -388.678 -388.678 0.0011375402 0.0015758106 0.00062254574 0.0012142642 -388.678 0 Loop time of 0.486111 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673230803 -388.677997876 -388.677997876 Force two-norm initial, final = 0.433467 3.2913e-06 Force max component initial, final = 0.300706 1.88026e-06 Final line search alpha, max atom move = 1 1.88026e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39874 | 0.39874 | 0.39874 | 0.0 | 82.03 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 5.76 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 3.21 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.13 Other | | 0.04305 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529724 -388.72614 -388.72614 -159.21818 -145.72585 -18.206232 -313.72247 -388.72614 0 1529800 -388.73081 -388.73081 22.261835 15.059482 15.892856 35.833166 -388.73081 0 1529900 -388.73096 -388.73096 0.10943894 -0.59013327 0.14080886 0.77764123 -388.73096 0 1530000 -388.73096 -388.73096 -0.25686759 0.33494964 0.10446912 -1.2100215 -388.73096 0 1530100 -388.73096 -388.73096 0.033653421 0.046858072 0.02575121 0.028350979 -388.73096 0 1530200 -388.73096 -388.73096 0.00033172181 0.00064267626 0.00029354023 5.8948953e-05 -388.73096 0 1530300 -388.73096 -388.73096 3.851833e-08 -4.3659656e-09 -2.7607256e-08 1.4752821e-07 -388.73096 0 1530361 -388.73096 -388.73096 -2.7227972e-06 -2.4557161e-06 -3.0965977e-06 -2.6160779e-06 -388.73096 0 Loop time of 0.415395 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726140129 -388.730958441 -388.730958441 Force two-norm initial, final = 0.43912 5.65632e-09 Force max component initial, final = 0.3743 3.6915e-09 Final line search alpha, max atom move = 1 3.6915e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32381 | 0.32381 | 0.32381 | 0.0 | 77.95 Neigh | 0.041938 | 0.041938 | 0.041938 | 0.0 | 10.10 Comm | 0.013953 | 0.013953 | 0.013953 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.03513 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530361 -388.79506 -388.79506 -185.16713 -136.12333 -22.023588 -397.35446 -388.79506 0 1530400 -388.7997 -388.7997 -5.8552021 -12.718799 19.194441 -24.041249 -388.7997 0 1530500 -388.80025 -388.80025 -2.1449138 -4.4897133 -7.0993188 5.1542907 -388.80025 0 1530600 -388.80026 -388.80026 -1.3923627 -0.35876648 -2.4832874 -1.3350341 -388.80026 0 1530700 -388.80026 -388.80026 -0.18682544 -0.23670209 -0.21644651 -0.10732772 -388.80026 0 1530800 -388.80026 -388.80026 -0.056952958 -0.11056981 -0.025244984 -0.035044077 -388.80026 0 1530900 -388.80026 -388.80026 -0.025487906 -0.0018207661 -0.051785512 -0.022857441 -388.80026 0 1531000 -388.80026 -388.80026 -0.019882237 -0.019471551 -0.011313334 -0.028861825 -388.80026 0 1531008 -388.80026 -388.80026 -0.046038411 -0.045079949 -0.066734418 -0.026300868 -388.80026 0 Loop time of 0.399073 on 1 procs for 647 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 = -388.795062261 -388.800259103 -388.800259103 Force two-norm initial, final = 0.533317 0.000115521 Force max component initial, final = 0.473773 7.95133e-05 Final line search alpha, max atom move = 1 7.95133e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32486 | 0.32486 | 0.32486 | 0.0 | 81.40 Neigh | 0.025821 | 0.025821 | 0.025821 | 0.0 | 6.47 Comm | 0.012776 | 0.012776 | 0.012776 | 0.0 | 3.20 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.13 Other | | 0.035 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531008 -388.87781 -388.87781 -252.19636 -193.57298 -71.983602 -491.03251 -388.87781 0 1531100 -388.88384 -388.88384 -1.7334107 -0.0061520231 -3.2580747 -1.9360055 -388.88384 0 1531200 -388.88395 -388.88395 2.024481 2.1531609 2.1181225 1.8021596 -388.88395 0 1531300 -388.88395 -388.88395 -0.43502781 0.11053632 -0.589721 -0.82589876 -388.88395 0 1531400 -388.88395 -388.88395 0.28993628 0.16822767 0.29779651 0.40378466 -388.88395 0 1531500 -388.88395 -388.88395 0.0029683902 0.055322175 -0.041234544 -0.0051824604 -388.88395 0 1531600 -388.88395 -388.88395 -6.3118754e-06 -0.00021001293 0.0001066835 8.43938e-05 -388.88395 0 1531699 -388.88395 -388.88395 3.0551568e-07 5.4441488e-07 7.9681498e-07 -4.2468282e-07 -388.88395 0 Loop time of 0.43247 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.87780561 -388.883954912 -388.883954912 Force two-norm initial, final = 0.671228 1.47419e-08 Force max component initial, final = 0.585126 3.42679e-09 Final line search alpha, max atom move = 1 3.42679e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35117 | 0.35117 | 0.35117 | 0.0 | 81.20 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 6.59 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 3.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.13 Other | | 0.0382 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 1531699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531699 -388.9746 -388.9746 -373.8386 -333.98555 -166.26995 -621.26031 -388.9746 0 1531700 -388.97479 -388.97479 82.540118 118.02386 228.28216 -98.685661 -388.97479 0 1531800 -388.98405 -388.98405 26.49802 28.705126 43.844957 6.9439763 -388.98405 0 1531900 -388.98423 -388.98423 -7.4804702 -8.9317668 -5.5641466 -7.9454971 -388.98423 0 1532000 -388.98429 -388.98429 4.5027119 4.1855724 3.3313801 5.9911833 -388.98429 0 1532100 -388.98429 -388.98429 -0.031179893 0.052904057 -0.062442677 -0.084001059 -388.98429 0 1532200 -388.98429 -388.98429 -0.24940001 -0.012556775 -0.2470752 -0.48856804 -388.98429 0 1532300 -388.98429 -388.98429 -0.0040515351 -0.0016510201 -0.0048250932 -0.0056784921 -388.98429 0 1532400 -388.98429 -388.98429 3.0503245e-05 0.00023526396 -6.1215835e-06 -0.00013763264 -388.98429 0 1532405 -388.98429 -388.98429 4.810959e-07 7.8423885e-06 -1.9800906e-05 1.3401805e-05 -388.98429 0 Loop time of 0.476671 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.974595222 -388.984289167 -388.984289167 Force two-norm initial, final = 0.902455 8.66516e-08 Force max component initial, final = 0.739863 2.35563e-08 Final line search alpha, max atom move = 0.5 1.17782e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36921 | 0.36921 | 0.36921 | 0.0 | 77.46 Neigh | 0.051234 | 0.051234 | 0.051234 | 0.0 | 10.75 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.03971 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532405 -389.09095 -389.09095 -411.07087 -255.39742 -117.69754 -860.11766 -389.09095 0 1532500 -389.10158 -389.10158 26.146669 -45.82347 101.42337 22.840101 -389.10158 0 1532600 -389.10169 -389.10169 0.035811267 -0.46664915 0.15744528 0.41663767 -389.10169 0 1532700 -389.1017 -389.1017 0.79796888 0.95318973 0.39343583 1.0472811 -389.1017 0 1532800 -389.1017 -389.1017 0.045750993 -0.12864649 0.14179342 0.12410604 -389.1017 0 1532900 -389.1017 -389.1017 -0.049233903 -0.040608928 -0.04063759 -0.066455191 -389.1017 0 1533000 -389.1017 -389.1017 -0.019297884 -0.020577807 -0.019883663 -0.017432181 -389.1017 0 1533100 -389.1017 -389.1017 -0.0038525009 -0.0035156388 -0.0023225362 -0.0057193276 -389.1017 0 1533200 -389.1017 -389.1017 1.5408931e-06 1.169438e-06 1.5354121e-06 1.9178292e-06 -389.1017 0 1533300 -389.1017 -389.1017 -1.555563e-09 2.7869775e-10 -1.2955486e-08 8.010099e-09 -389.1017 0 1533336 -389.1017 -389.1017 -1.5772621e-09 -1.9036925e-09 -7.4225243e-10 -2.0858414e-09 -389.1017 0 Loop time of 0.573795 on 1 procs for 931 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 = -389.090953749 -389.101696639 -389.101696639 Force two-norm initial, final = 1.11671 5.66165e-12 Force max component initial, final = 1.02339 2.48233e-12 Final line search alpha, max atom move = 1 2.48233e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47149 | 0.47149 | 0.47149 | 0.0 | 82.17 Neigh | 0.031179 | 0.031179 | 0.031179 | 0.0 | 5.43 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.22 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.0518 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 107 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 : 1533336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533336 -389.21261 -389.21261 -331.62723 -150.60049 -88.761352 -755.51985 -389.21261 0 1533400 -389.22079 -389.22079 -9.4258142 -7.7240022 -10.994776 -9.5586643 -389.22079 0 1533500 -389.22095 -389.22095 -0.74911489 -0.11324535 -1.1627319 -0.97136742 -389.22095 0 1533600 -389.22095 -389.22095 0.43447803 0.58939449 0.29604999 0.41798961 -389.22095 0 1533700 -389.22095 -389.22095 -0.16835866 -0.19686928 -0.16720443 -0.14100227 -389.22095 0 1533800 -389.22095 -389.22095 0.004583048 0.0041507985 0.0053230574 0.0042752882 -389.22095 0 1533806 -389.22095 -389.22095 0.015553218 0.026463089 0.016230316 0.0039662493 -389.22095 0 Loop time of 0.297913 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 = -389.212613395 -389.220954886 -389.220954886 Force two-norm initial, final = 0.966989 3.72284e-05 Force max component initial, final = 0.898263 3.14401e-05 Final line search alpha, max atom move = 1 3.14401e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23565 | 0.23565 | 0.23565 | 0.0 | 79.10 Neigh | 0.026109 | 0.026109 | 0.026109 | 0.0 | 8.76 Comm | 0.0099096 | 0.0099096 | 0.0099096 | 0.0 | 3.33 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.12 Other | | 0.02581 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533806 -389.32396 -389.32396 -274.11002 -94.536498 -114.52162 -613.27194 -389.32396 0 1533900 -389.32995 -389.32995 -9.6876555 -21.82076 6.3558307 -13.598037 -389.32995 0 1534000 -389.33008 -389.33008 0.1484502 0.43288165 0.79758456 -0.7851156 -389.33008 0 1534100 -389.33009 -389.33009 -0.24765415 -0.22849934 -0.36670991 -0.14775321 -389.33009 0 1534200 -389.33009 -389.33009 0.10486573 0.1572229 0.17226251 -0.014888226 -389.33009 0 1534300 -389.33009 -389.33009 -0.0010086767 -0.0079344137 -0.020359204 0.025267588 -389.33009 0 1534400 -389.33009 -389.33009 0.00034655454 0.00046019672 0.0010064342 -0.00042696727 -389.33009 0 1534500 -389.33009 -389.33009 5.0012825e-05 0.00015358715 -0.00066325386 0.00065970518 -389.33009 0 1534600 -389.33009 -389.33009 -3.0481156e-07 -1.2878487e-07 -1.4462569e-07 -6.4102411e-07 -389.33009 0 1534700 -389.33009 -389.33009 2.8817367e-08 2.7997671e-08 4.0235234e-08 1.8219195e-08 -389.33009 0 1534772 -389.33009 -389.33009 3.2573595e-10 -9.3866914e-11 1.0435187e-09 2.7556027e-11 -389.33009 0 Loop time of 0.596098 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323955458 -389.330086193 -389.330086193 Force two-norm initial, final = 0.796042 3.39078e-12 Force max component initial, final = 0.728741 1.23955e-12 Final line search alpha, max atom move = 1 1.23955e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48703 | 0.48703 | 0.48703 | 0.0 | 81.70 Neigh | 0.036442 | 0.036442 | 0.036442 | 0.0 | 6.11 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.21 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.0526 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534772 -389.41573 -389.41573 -188.57787 -38.666825 -75.687391 -451.37938 -389.41573 0 1534800 -389.41937 -389.41937 -5.0356331 -5.1548082 -5.2195277 -4.7325633 -389.41937 0 1534900 -389.41969 -389.41969 2.0964717 3.1990657 1.2502408 1.8401086 -389.41969 0 1535000 -389.41969 -389.41969 0.2681259 -0.0037745589 0.27464252 0.53350974 -389.41969 0 1535100 -389.41969 -389.41969 0.20001767 -0.12610143 0.29719463 0.4289598 -389.41969 0 1535200 -389.41969 -389.41969 -0.22481586 -0.3725168 -0.17544401 -0.12648678 -389.41969 0 1535300 -389.41969 -389.41969 -0.010786748 -0.0094014601 -0.010856306 -0.012102478 -389.41969 0 1535377 -389.41969 -389.41969 0.022726243 0.010747273 0.037439757 0.019991699 -389.41969 0 Loop time of 0.360467 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41572704 -389.419690999 -389.419690999 Force two-norm initial, final = 0.587263 6.38793e-05 Force max component initial, final = 0.536144 4.44586e-05 Final line search alpha, max atom move = 1 4.44586e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30378 | 0.30378 | 0.30378 | 0.0 | 84.27 Neigh | 0.012321 | 0.012321 | 0.012321 | 0.0 | 3.42 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 3.06 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.13 Other | | 0.03278 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1535377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535377 -389.48302 -389.48302 -145.95416 -37.242201 -128.79544 -271.82485 -389.48302 0 1535400 -389.48495 -389.48495 0.77206299 2.7099633 6.1780283 -6.5718027 -389.48495 0 1535500 -389.48509 -389.48509 1.2647995 1.1560294 -0.54378154 3.1821507 -389.48509 0 1535600 -389.48509 -389.48509 0.16278783 0.25916933 0.3771761 -0.14798192 -389.48509 0 1535700 -389.48509 -389.48509 0.30057141 0.87832355 0.097655045 -0.074264359 -389.48509 0 1535800 -389.48509 -389.48509 -0.026012095 -0.034766826 -0.0056774369 -0.037592023 -389.48509 0 1535900 -389.48509 -389.48509 -6.5380159e-05 -0.00070608091 0.0020632772 -0.0015533368 -389.48509 0 1536000 -389.48509 -389.48509 1.1535331e-05 0.00011844064 -2.6368314e-05 -5.7466338e-05 -389.48509 0 1536100 -389.48509 -389.48509 -5.4946857e-08 2.5631007e-06 1.3562185e-06 -4.0841598e-06 -389.48509 0 1536200 -389.48509 -389.48509 -1.3860918e-08 -4.6123295e-08 -2.516641e-08 2.9706951e-08 -389.48509 0 1536264 -389.48509 -389.48509 4.0754542e-09 8.5795953e-09 1.5185307e-08 -1.1538539e-08 -389.48509 0 Loop time of 0.53865 on 1 procs for 887 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 = -389.483020554 -389.48509447 -389.48509447 Force two-norm initial, final = 0.394121 2.61141e-11 Force max component initial, final = 0.322769 1.80289e-11 Final line search alpha, max atom move = 1 1.80289e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45728 | 0.45728 | 0.45728 | 0.0 | 84.89 Neigh | 0.015779 | 0.015779 | 0.015779 | 0.0 | 2.93 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 3.02 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.0485 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1536264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536264 -389.52023 -389.52023 -71.72103 49.426235 -59.850917 -204.73841 -389.52023 0 1536300 -389.5208 -389.5208 5.3813933 -4.5830518 32.48025 -11.753018 -389.5208 0 1536400 -389.52083 -389.52083 -0.18625125 -0.3214427 -0.073627246 -0.16368382 -389.52083 0 1536500 -389.52083 -389.52083 0.22512961 0.38264166 0.28911923 0.0036279389 -389.52083 0 1536600 -389.52083 -389.52083 0.38149849 -0.10967888 1.2103896 0.04378476 -389.52083 0 1536700 -389.52083 -389.52083 0.033401111 -0.034811011 0.081965174 0.053049171 -389.52083 0 1536762 -389.52083 -389.52083 0.0087384721 0.0068734844 0.0097289691 0.0096129627 -389.52083 0 Loop time of 0.292676 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520227895 -389.520826187 -389.520826187 Force two-norm initial, final = 0.271572 1.95729e-05 Force max component initial, final = 0.24305 1.15491e-05 Final line search alpha, max atom move = 1 1.15491e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25043 | 0.25043 | 0.25043 | 0.0 | 85.57 Neigh | 0.0059357 | 0.0059357 | 0.0059357 | 0.0 | 2.03 Comm | 0.0088189 | 0.0088189 | 0.0088189 | 0.0 | 3.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.12 Other | | 0.02705 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1536762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536762 -389.5217 -389.5217 58.220774 91.899791 14.827375 67.935157 -389.5217 0 1536800 -389.52185 -389.52185 -3.4331367 -3.3000447 -4.4516076 -2.5477578 -389.52185 0 1536900 -389.52185 -389.52185 -0.65627706 -1.2464233 -0.013636095 -0.70877179 -389.52185 0 1537000 -389.52185 -389.52185 -0.12947663 -0.49012887 -0.057897196 0.15959616 -389.52185 0 1537100 -389.52185 -389.52185 -0.15980763 -0.18223857 -0.091575203 -0.20560912 -389.52185 0 1537200 -389.52185 -389.52185 -0.0016655567 -0.0020955374 -0.0002249291 -0.0026762035 -389.52185 0 1537300 -389.52185 -389.52185 -5.7519288e-07 4.4132936e-05 -8.3395107e-06 -3.7519004e-05 -389.52185 0 1537400 -389.52185 -389.52185 -2.5812635e-08 1.091377e-06 -1.5731439e-06 4.0432903e-07 -389.52185 0 1537500 -389.52185 -389.52185 -2.4917076e-08 -2.7686277e-08 -6.3421673e-08 1.6356724e-08 -389.52185 0 1537548 -389.52185 -389.52185 3.292271e-09 -3.9580926e-10 1.4661438e-09 8.8064783e-09 -389.52185 0 Loop time of 0.448047 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 = -389.521704802 -389.521847699 -389.521847699 Force two-norm initial, final = 0.144288 1.47572e-11 Force max component initial, final = 0.109086 1.04538e-11 Final line search alpha, max atom move = 1 1.04538e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39034 | 0.39034 | 0.39034 | 0.0 | 87.12 Neigh | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.44 Comm | 0.013261 | 0.013261 | 0.013261 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.14 Other | | 0.04172 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1537548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537548 -389.49224 -389.49224 68.824736 49.936213 36.216455 120.32154 -389.49224 0 1537600 -389.49292 -389.49292 -0.56098903 -0.15604562 -0.43330186 -1.0936196 -389.49292 0 1537700 -389.49293 -389.49293 -0.0081887801 -0.014441533 0.0063514323 -0.016476239 -389.49293 0 1537800 -389.49293 -389.49293 -0.0010552607 0.012613634 -0.006032569 -0.0097468471 -389.49293 0 1537867 -389.49293 -389.49293 0.0002846232 0.0061585621 -0.0043816793 -0.00092301326 -389.49293 0 Loop time of 0.195575 on 1 procs for 319 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492239631 -389.492929908 -389.492929908 Force two-norm initial, final = 0.192205 9.07231e-06 Force max component initial, final = 0.142832 7.31151e-06 Final line search alpha, max atom move = 1 7.31151e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15944 | 0.15944 | 0.15944 | 0.0 | 81.52 Neigh | 0.012129 | 0.012129 | 0.012129 | 0.0 | 6.20 Comm | 0.0063226 | 0.0063226 | 0.0063226 | 0.0 | 3.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.13 Other | | 0.01739 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1537867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537867 -389.44031 -389.44031 116.43617 18.610614 71.564232 259.13365 -389.44031 0 1537900 -389.44174 -389.44174 6.4982385 -5.2359545 16.042725 8.6879449 -389.44174 0 1538000 -389.44179 -389.44179 5.9972396 2.2971928 9.4480967 6.2464293 -389.44179 0 1538100 -389.44179 -389.44179 0.06596636 0.24080805 -0.031499656 -0.011409315 -389.44179 0 1538200 -389.44179 -389.44179 0.017365193 -0.068711985 0.047672295 0.07313527 -389.44179 0 1538300 -389.44179 -389.44179 -0.0032028616 -0.0037098916 -0.0029339399 -0.0029647533 -389.44179 0 1538342 -389.44179 -389.44179 -0.0010460861 0.0042658394 -0.0096395997 0.0022355019 -389.44179 0 Loop time of 0.297646 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 = -389.440305196 -389.441791984 -389.441791984 Force two-norm initial, final = 0.352733 1.28656e-05 Force max component initial, final = 0.307644 1.14457e-05 Final line search alpha, max atom move = 1 1.14457e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24762 | 0.24762 | 0.24762 | 0.0 | 83.19 Neigh | 0.012842 | 0.012842 | 0.012842 | 0.0 | 4.31 Comm | 0.009347 | 0.009347 | 0.009347 | 0.0 | 3.14 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.12 Other | | 0.0274 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1538342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538342 -389.37479 -389.37479 150.85966 -9.3153353 95.148744 366.74558 -389.37479 0 1538400 -389.37695 -389.37695 -3.8482438 2.33668 -8.3230561 -5.5583552 -389.37695 0 1538500 -389.37698 -389.37698 -0.54929219 -4.9519569 6.9685534 -3.6644731 -389.37698 0 1538600 -389.37699 -389.37699 -0.40297325 -0.43676947 -0.2555004 -0.51664987 -389.37699 0 1538700 -389.37699 -389.37699 -0.036954085 0.028314474 -0.059987701 -0.079189029 -389.37699 0 1538800 -389.37699 -389.37699 0.0005966656 0.00055153447 0.00063378475 0.00060467758 -389.37699 0 1538900 -389.37699 -389.37699 2.0673238e-07 1.9440804e-06 -4.7714163e-07 -8.4674166e-07 -389.37699 0 1539000 -389.37699 -389.37699 -5.3740312e-09 1.0959079e-07 -2.0594189e-08 -1.051187e-07 -389.37699 0 1539050 -389.37699 -389.37699 -2.0171391e-09 -2.1550118e-11 -1.3594131e-09 -4.6704541e-09 -389.37699 0 Loop time of 0.429133 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 = -389.374793757 -389.376985178 -389.376985178 Force two-norm initial, final = 0.482323 1.70076e-11 Force max component initial, final = 0.435472 5.54511e-12 Final line search alpha, max atom move = 1 5.54511e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35723 | 0.35723 | 0.35723 | 0.0 | 83.25 Neigh | 0.018936 | 0.018936 | 0.018936 | 0.0 | 4.41 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.14 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.03889 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1539050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539050 -389.30539 -389.30539 147.68676 -36.613866 85.449548 394.22459 -389.30539 0 1539100 -389.30753 -389.30753 -34.562171 -50.009722 -26.62358 -27.053213 -389.30753 0 1539200 -389.30764 -389.30764 -2.5820967 2.9480033 -2.263894 -8.4303995 -389.30764 0 1539300 -389.30764 -389.30764 -0.0061318614 0.0088886988 -0.13197336 0.10468907 -389.30764 0 1539400 -389.30764 -389.30764 -0.0012911321 -0.0013513985 -0.001676934 -0.00084506393 -389.30764 0 1539495 -389.30764 -389.30764 5.5932531e-05 5.0545837e-05 4.9431727e-05 6.7820029e-05 -389.30764 0 Loop time of 0.282174 on 1 procs for 445 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 = -389.305394782 -389.307638786 -389.307638786 Force two-norm initial, final = 0.510877 1.17997e-07 Force max component initial, final = 0.468203 8.05361e-08 Final line search alpha, max atom move = 1 8.05361e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22516 | 0.22516 | 0.22516 | 0.0 | 79.80 Neigh | 0.023214 | 0.023214 | 0.023214 | 0.0 | 8.23 Comm | 0.0092592 | 0.0092592 | 0.0092592 | 0.0 | 3.28 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.12 Other | | 0.02413 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1539495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539495 -389.3702 -389.3702 -87.290152 -12.192328 37.130563 -286.80869 -389.3702 0 1539500 -389.37119 -389.37119 -137.95917 -79.341788 -79.150184 -255.38553 -389.37119 0 1539600 -389.37161 -389.37161 0.44207759 0.34599259 0.83664184 0.14359836 -389.37161 0 1539700 -389.37161 -389.37161 -0.067876802 -0.078340597 -0.056199027 -0.069090781 -389.37161 0 1539800 -389.37161 -389.37161 -0.027929 -0.029679291 -0.010768544 -0.043339166 -389.37161 0 1539900 -389.37161 -389.37161 0.00061060962 -0.0021370406 0.0025081587 0.0014607108 -389.37161 0 1540000 -389.37161 -389.37161 -7.3661046e-06 -1.5585308e-05 -8.3114951e-06 1.7984892e-06 -389.37161 0 1540061 -389.37161 -389.37161 1.2503459e-06 2.3206985e-05 -1.2211673e-05 -7.2442745e-06 -389.37161 0 Loop time of 0.357736 on 1 procs for 566 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 = -389.370199913 -389.371611656 -389.371611656 Force two-norm initial, final = 0.367093 3.44363e-08 Force max component initial, final = 0.340706 2.75634e-08 Final line search alpha, max atom move = 1 2.75634e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28996 | 0.28996 | 0.28996 | 0.0 | 81.05 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 6.64 Comm | 0.011747 | 0.011747 | 0.011747 | 0.0 | 3.28 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.12 Other | | 0.03174 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1540061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540061 -389.30918 -389.30918 80.005679 -103.04846 48.743318 294.32218 -389.30918 0 1540100 -389.31037 -389.31037 -2.2040546 4.2847592 -4.0371483 -6.8597747 -389.31037 0 1540200 -389.31043 -389.31043 -13.201627 -12.905752 -13.455186 -13.243942 -389.31043 0 1540300 -389.31043 -389.31043 -0.23944271 -0.055137186 -0.31670944 -0.34648149 -389.31043 0 1540400 -389.31043 -389.31043 -0.26615478 0.012230439 0.01156704 -0.82226181 -389.31043 0 1540500 -389.31043 -389.31043 0.38383199 0.34479474 0.41036715 0.3963341 -389.31043 0 1540600 -389.31043 -389.31043 0.0019214216 -0.0024586034 -0.01398917 0.022212038 -389.31043 0 1540700 -389.31043 -389.31043 -0.0027962037 4.5390324e-05 -0.00047685021 -0.0079571512 -389.31043 0 1540800 -389.31043 -389.31043 0.00040019611 0.00041705973 0.00038263765 0.00040089095 -389.31043 0 1540900 -389.31043 -389.31043 5.3564507e-07 -1.2374466e-06 -1.000943e-06 3.8453248e-06 -389.31043 0 1541000 -389.31043 -389.31043 -6.2670792e-08 -4.1199776e-08 -1.1570826e-07 -3.1104344e-08 -389.31043 0 1541019 -389.31043 -389.31043 -4.1286816e-08 1.3446615e-08 -6.4456269e-08 -7.2850796e-08 -389.31043 0 Loop time of 0.584383 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309180728 -389.310433617 -389.310433617 Force two-norm initial, final = 0.395665 1.53461e-10 Force max component initial, final = 0.349576 8.65127e-11 Final line search alpha, max atom move = 1 8.65127e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49334 | 0.49334 | 0.49334 | 0.0 | 84.42 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 3.31 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.13 Other | | 0.05287 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541019 -389.25495 -389.25495 81.130351 -70.827321 47.44733 266.77104 -389.25495 0 1541100 -389.2559 -389.2559 -0.64607107 2.0256908 -6.9899202 3.0260162 -389.2559 0 1541200 -389.25591 -389.25591 -0.077006617 -0.10382192 -0.048410524 -0.07878741 -389.25591 0 1541300 -389.25591 -389.25591 -0.022050369 -0.07258783 0.062255812 -0.055819089 -389.25591 0 1541387 -389.25591 -389.25591 0.010427293 0.011270843 0.00044424572 0.019566792 -389.25591 0 Loop time of 0.237587 on 1 procs for 368 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 = -389.254954353 -389.25590714 -389.25590714 Force two-norm initial, final = 0.349996 6.01229e-05 Force max component initial, final = 0.316895 2.32402e-05 Final line search alpha, max atom move = 1 2.32402e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19146 | 0.19146 | 0.19146 | 0.0 | 80.59 Neigh | 0.016722 | 0.016722 | 0.016722 | 0.0 | 7.04 Comm | 0.0077055 | 0.0077055 | 0.0077055 | 0.0 | 3.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.12 Other | | 0.02136 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1541387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541387 -389.21176 -389.21176 120.21229 47.581723 45.709949 267.3452 -389.21176 0 1541400 -389.21245 -389.21245 3.7345971 6.6462181 5.9241732 -1.3666 -389.21245 0 1541500 -389.21262 -389.21262 -0.70386878 2.9115922 1.4071439 -6.4303425 -389.21262 0 1541600 -389.21262 -389.21262 0.011323777 0.39672374 0.010536759 -0.37328917 -389.21262 0 1541700 -389.21262 -389.21262 0.0016299596 0.001603508 0.0017977869 0.0014885838 -389.21262 0 1541703 -389.21262 -389.21262 -0.0017208723 -0.0031433343 -0.0013560572 -0.00066322536 -389.21262 0 Loop time of 0.204464 on 1 procs for 316 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211764202 -389.212621072 -389.212621072 Force two-norm initial, final = 0.342115 5.05498e-06 Force max component initial, final = 0.317619 3.73494e-06 Final line search alpha, max atom move = 1 3.73494e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15965 | 0.15965 | 0.15965 | 0.0 | 78.08 Neigh | 0.019997 | 0.019997 | 0.019997 | 0.0 | 9.78 Comm | 0.0068984 | 0.0068984 | 0.0068984 | 0.0 | 3.37 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.12 Other | | 0.01762 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1541703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541703 -389.18014 -389.18014 58.745034 -30.477205 8.6750176 198.03729 -389.18014 0 1541800 -389.18057 -389.18057 0.48910371 0.23317251 1.7931652 -0.55902654 -389.18057 0 1541900 -389.18057 -389.18057 0.11068624 -0.031429629 0.2902449 0.073243444 -389.18057 0 1542000 -389.18057 -389.18057 0.21534745 0.23410561 -0.076465924 0.48840266 -389.18057 0 1542100 -389.18057 -389.18057 -0.1803921 -0.056718014 -0.16796274 -0.31649554 -389.18057 0 1542200 -389.18057 -389.18057 0.0081362617 0.05195722 -0.022317727 -0.0052307074 -389.18057 0 1542273 -389.18057 -389.18057 0.0072259758 -0.0037136193 0.024493605 0.00089794142 -389.18057 0 Loop time of 0.344629 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180141452 -389.1805694 -389.1805694 Force two-norm initial, final = 0.248196 3.38909e-05 Force max component initial, final = 0.235321 2.91097e-05 Final line search alpha, max atom move = 1 2.91097e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28987 | 0.28987 | 0.28987 | 0.0 | 84.11 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 3.39 Comm | 0.010683 | 0.010683 | 0.010683 | 0.0 | 3.10 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.12 Other | | 0.03188 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1542273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542273 -389.15829 -389.15829 111.62993 121.96871 14.258014 198.66306 -389.15829 0 1542300 -389.15861 -389.15861 3.5854854 12.810611 -25.801391 23.747236 -389.15861 0 1542400 -389.15866 -389.15866 1.1163603 1.6503981 0.75348894 0.94519386 -389.15866 0 1542500 -389.15866 -389.15866 -0.044061384 -0.21394878 -0.07538881 0.15715344 -389.15866 0 1542600 -389.15866 -389.15866 -0.039488464 -0.12487781 -0.015750228 0.022162651 -389.15866 0 1542700 -389.15866 -389.15866 -0.0031184149 0.00093198387 -0.0081143178 -0.0021729108 -389.15866 0 1542800 -389.15866 -389.15866 -4.6568101e-06 5.1904491e-05 -1.5902662e-05 -4.9972259e-05 -389.15866 0 1542900 -389.15866 -389.15866 -1.8887316e-06 -1.8213431e-06 -1.9660618e-06 -1.8787898e-06 -389.15866 0 1543000 -389.15866 -389.15866 -5.2381148e-09 -1.1460346e-08 -7.4935908e-09 3.2395924e-09 -389.15866 0 1543100 -389.15866 -389.15866 -6.5023442e-09 8.2381861e-09 -2.2127104e-08 -5.6181148e-09 -389.15866 0 1543200 -389.15866 -389.15866 -7.8659945e-09 -1.1302302e-08 -8.8157667e-09 -3.4799153e-09 -389.15866 0 1543204 -389.15866 -389.15866 -2.2358388e-09 -3.5039797e-09 -4.1342661e-09 9.3072946e-10 -389.15866 0 Loop time of 0.579244 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158289461 -389.158660414 -389.158660414 Force two-norm initial, final = 0.283639 8.16041e-12 Force max component initial, final = 0.236087 4.91446e-12 Final line search alpha, max atom move = 1 4.91446e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4898 | 0.4898 | 0.4898 | 0.0 | 84.56 Neigh | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.53 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 3.14 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.13 Other | | 0.05564 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 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 : 1543204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543204 -389.14773 -389.14773 78.25499 74.467837 8.4458371 151.8513 -389.14773 0 1543300 -389.14788 -389.14788 -0.79706835 -0.70628592 -0.84375265 -0.84116647 -389.14788 0 1543400 -389.14788 -389.14788 0.16515017 0.20675541 0.15911541 0.12957968 -389.14788 0 1543500 -389.14788 -389.14788 0.040569016 0.019303107 0.090547652 0.011856288 -389.14788 0 1543600 -389.14788 -389.14788 0.082782613 0.12031421 0.051185161 0.076848473 -389.14788 0 1543700 -389.14788 -389.14788 0.0010645826 -0.032893043 -0.0037137444 0.039800535 -389.14788 0 1543800 -389.14788 -389.14788 0.001496152 -0.010662296 0.022943956 -0.0077932041 -389.14788 0 1543900 -389.14788 -389.14788 -0.00014081174 0.014383619 -0.0076721148 -0.0071339394 -389.14788 0 1544000 -389.14788 -389.14788 0.004331182 0.0021617703 0.0099860045 0.00084577123 -389.14788 0 1544100 -389.14788 -389.14788 1.2698019e-07 -7.6496137e-07 -7.7334422e-07 1.9192461e-06 -389.14788 0 1544200 -389.14788 -389.14788 -3.4403213e-07 2.0505236e-07 -4.0518021e-07 -8.3196853e-07 -389.14788 0 1544300 -389.14788 -389.14788 -1.2709314e-08 -1.9526576e-08 -2.2892097e-08 4.290733e-09 -389.14788 0 1544342 -389.14788 -389.14788 1.9165642e-09 2.2485132e-09 2.9473218e-09 5.5385745e-10 -389.14788 0 Loop time of 0.684069 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147727785 -389.147878949 -389.147878949 Force two-norm initial, final = 0.203304 1.62237e-11 Force max component initial, final = 0.180485 4.23306e-12 Final line search alpha, max atom move = 1 4.23306e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58157 | 0.58157 | 0.58157 | 0.0 | 85.02 Neigh | 0.015833 | 0.015833 | 0.015833 | 0.0 | 2.31 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 3.10 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.13 Other | | 0.0644 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1544342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544342 -389.14475 -389.14475 -17.224761 -106.4491 -20.947465 75.722278 -389.14475 0 1544400 -389.1448 -389.1448 1.4868401 2.0312724 0.63864125 1.7906066 -389.1448 0 1544500 -389.14481 -389.14481 0.9383728 0.83100306 0.84653083 1.1375845 -389.14481 0 1544600 -389.14481 -389.14481 0.34632742 0.24914421 0.53617355 0.25366449 -389.14481 0 1544700 -389.14481 -389.14481 0.013019975 -0.085781928 0.086340826 0.038501028 -389.14481 0 1544800 -389.14481 -389.14481 0.00073990456 -0.013784216 0.009804737 0.006199193 -389.14481 0 1544801 -389.14481 -389.14481 0.00060883311 0.0011502254 0.00027395345 0.00040232048 -389.14481 0 Loop time of 0.286637 on 1 procs for 459 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 = -389.144751863 -389.144805904 -389.144805904 Force two-norm initial, final = 0.158459 4.47315e-06 Force max component initial, final = 0.126536 1.36744e-06 Final line search alpha, max atom move = 1 1.36744e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2449 | 0.2449 | 0.2449 | 0.0 | 85.44 Neigh | 0.004791 | 0.004791 | 0.004791 | 0.0 | 1.67 Comm | 0.0087886 | 0.0087886 | 0.0087886 | 0.0 | 3.07 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.12 Other | | 0.02773 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1544801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544801 -389.15323 -389.15323 -13.191822 -83.398513 -12.331433 56.15448 -389.15323 0 1544900 -389.15333 -389.15333 -0.10255377 -0.45095915 0.87327716 -0.72997931 -389.15333 0 1545000 -389.15333 -389.15333 -0.035005263 0.35719239 -0.30404107 -0.15816711 -389.15333 0 1545100 -389.15333 -389.15333 -4.5487328e-05 0.00015752761 0.00052856353 -0.00082255313 -389.15333 0 1545200 -389.15333 -389.15333 1.5840615e-05 1.5191969e-05 1.7387588e-05 1.4942287e-05 -389.15333 0 1545224 -389.15333 -389.15333 -4.218053e-06 -3.6437963e-06 -4.1456876e-06 -4.8646752e-06 -389.15333 0 Loop time of 0.256779 on 1 procs for 423 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 = -389.153227812 -389.153331556 -389.153331556 Force two-norm initial, final = 0.126831 9.1864e-09 Force max component initial, final = 0.0991346 5.78187e-09 Final line search alpha, max atom move = 1 5.78187e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21734 | 0.21734 | 0.21734 | 0.0 | 84.64 Neigh | 0.0071733 | 0.0071733 | 0.0071733 | 0.0 | 2.79 Comm | 0.007942 | 0.007942 | 0.007942 | 0.0 | 3.09 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.13 Other | | 0.02393 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1545224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545224 -389.17191 -389.17191 30.078354 33.21706 -7.2520119 64.270015 -389.17191 0 1545300 -389.17206 -389.17206 0.31588815 1.3129328 -0.25498871 -0.11027967 -389.17206 0 1545400 -389.17206 -389.17206 -0.016254965 -0.12763915 0.017523684 0.061350566 -389.17206 0 1545500 -389.17206 -389.17206 -0.00021466912 -0.00081100738 -0.00041559566 0.00058259568 -389.17206 0 1545545 -389.17206 -389.17206 0.00024917206 0.00059914859 0.00014644156 1.9260279e-06 -389.17206 0 Loop time of 0.190133 on 1 procs for 321 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 = -389.171910775 -389.172056386 -389.172056386 Force two-norm initial, final = 0.0994919 8.05938e-07 Force max component initial, final = 0.0763961 7.12225e-07 Final line search alpha, max atom move = 1 7.12225e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16284 | 0.16284 | 0.16284 | 0.0 | 85.65 Neigh | 0.0035501 | 0.0035501 | 0.0035501 | 0.0 | 1.87 Comm | 0.005708 | 0.005708 | 0.005708 | 0.0 | 3.00 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.13 Other | | 0.01774 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1545545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545545 -389.20272 -389.20272 -0.3903137 -14.227533 -27.876356 40.932948 -389.20272 0 1545600 -389.20299 -389.20299 0.093493451 -1.8900126 -1.8994614 4.0699544 -389.20299 0 1545700 -389.20299 -389.20299 0.11413569 0.093756771 0.012809048 0.23584126 -389.20299 0 1545800 -389.20299 -389.20299 0.061881895 0.058762958 0.10338676 0.023495967 -389.20299 0 1545900 -389.20299 -389.20299 0.0032390928 -0.0014218176 0.0059408722 0.0051982236 -389.20299 0 1546000 -389.20299 -389.20299 0.0026992251 -0.0026123703 0.014379052 -0.0036690068 -389.20299 0 1546100 -389.20299 -389.20299 -0.00075965035 -0.00037793226 -0.00040772837 -0.0014932904 -389.20299 0 1546192 -389.20299 -389.20299 2.2678679e-05 6.2558589e-05 1.6045698e-05 -1.0568251e-05 -389.20299 0 Loop time of 0.383127 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20272164 -389.202985513 -389.202985513 Force two-norm initial, final = 0.0910831 1.61178e-07 Force max component initial, final = 0.0486578 7.43684e-08 Final line search alpha, max atom move = 1 7.43684e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33155 | 0.33155 | 0.33155 | 0.0 | 86.54 Neigh | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 0.84 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 2.99 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.03631 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1546192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546192 -389.24466 -389.24466 -6.7727646 51.611506 -33.060402 -38.869397 -389.24466 0 1546200 -389.24503 -389.24503 -24.064683 -32.161137 8.6971446 -48.730056 -389.24503 0 1546300 -389.24505 -389.24505 -0.21231004 -0.28750795 -0.10400919 -0.24541298 -389.24505 0 1546400 -389.24505 -389.24505 -0.001065389 -7.1535689e-05 -0.0021928654 -0.00093176597 -389.24505 0 1546500 -389.24505 -389.24505 0.00095892403 0.0010419706 0.00090291092 0.00093189062 -389.24505 0 1546600 -389.24505 -389.24505 7.2188599e-07 7.936871e-07 -7.3943822e-07 2.1114091e-06 -389.24505 0 1546700 -389.24505 -389.24505 3.7644196e-09 1.8588421e-08 -3.8460731e-09 -3.4490893e-09 -389.24505 0 1546716 -389.24505 -389.24505 2.192231e-08 1.6575188e-08 2.0930005e-08 2.8261738e-08 -389.24505 0 Loop time of 0.310413 on 1 procs for 524 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 = -389.244660983 -389.245045762 -389.245045762 Force two-norm initial, final = 0.117068 4.75792e-11 Force max component initial, final = 0.0613514 3.35953e-11 Final line search alpha, max atom move = 1 3.35953e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26713 | 0.26713 | 0.26713 | 0.0 | 86.06 Neigh | 0.0041902 | 0.0041902 | 0.0041902 | 0.0 | 1.35 Comm | 0.0093889 | 0.0093889 | 0.0093889 | 0.0 | 3.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.13 Other | | 0.02921 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1546716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546716 -389.29105 -389.29105 -65.702343 38.511217 -52.599636 -183.01861 -389.29105 0 1546800 -389.29183 -389.29183 3.9006448 6.902938 -0.89316324 5.6921595 -389.29183 0 1546900 -389.29183 -389.29183 -0.47725608 -0.52336756 -0.21899 -0.68941067 -389.29183 0 1547000 -389.29183 -389.29183 -0.048250081 -0.034938179 -0.062078865 -0.047733199 -389.29183 0 1547100 -389.29183 -389.29183 0.21310229 0.19362505 0.37228234 0.073399483 -389.29183 0 1547137 -389.29183 -389.29183 0.017947539 0.020111986 0.017294176 0.016436457 -389.29183 0 Loop time of 0.270401 on 1 procs for 421 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 = -389.29105355 -389.291830143 -389.291830143 Force two-norm initial, final = 0.250917 4.19889e-05 Force max component initial, final = 0.217554 2.39029e-05 Final line search alpha, max atom move = 1 2.39029e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22194 | 0.22194 | 0.22194 | 0.0 | 82.08 Neigh | 0.014667 | 0.014667 | 0.014667 | 0.0 | 5.42 Comm | 0.0086467 | 0.0086467 | 0.0086467 | 0.0 | 3.20 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.12 Other | | 0.02475 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1547137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547137 -389.33732 -389.33732 -160.31338 -50.15251 -69.241127 -361.5465 -389.33732 0 1547200 -389.33914 -389.33914 -0.92793561 -3.6840175 -12.148316 13.048527 -389.33914 0 1547300 -389.33919 -389.33919 -0.79210342 0.6106102 -1.5700312 -1.4168893 -389.33919 0 1547400 -389.33919 -389.33919 -1.1370699 -1.1942063 -1.7065126 -0.51049087 -389.33919 0 1547500 -389.33919 -389.33919 0.19407262 0.23550162 0.20396283 0.14275342 -389.33919 0 1547600 -389.33919 -389.33919 0.0033945271 -0.0081278431 0.02468323 -0.0063718054 -389.33919 0 1547700 -389.33919 -389.33919 -4.0078818e-05 8.2327591e-06 -0.00011882742 -9.641796e-06 -389.33919 0 1547754 -389.33919 -389.33919 1.2301553e-06 1.2134099e-06 2.9115208e-06 -4.3446493e-07 -389.33919 0 Loop time of 0.394859 on 1 procs for 617 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 = -389.337316218 -389.339193077 -389.339193077 Force two-norm initial, final = 0.457988 1.61487e-08 Force max component initial, final = 0.429727 4.81054e-09 Final line search alpha, max atom move = 1 4.81054e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31764 | 0.31764 | 0.31764 | 0.0 | 80.44 Neigh | 0.0283 | 0.0283 | 0.0283 | 0.0 | 7.17 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 3.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.13 Other | | 0.03541 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 93 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547754 -389.38315 -389.38315 -172.98865 -66.151435 -72.523434 -380.29109 -389.38315 0 1547800 -389.38491 -389.38491 -2.4867795 -50.777526 11.735992 31.581196 -389.38491 0 1547900 -389.38503 -389.38503 -0.31208102 1.247581 -0.46318887 -1.7206352 -389.38503 0 1548000 -389.38503 -389.38503 0.39079707 0.44705392 0.70499733 0.020339969 -389.38503 0 1548100 -389.38503 -389.38503 0.022561971 0.0017123505 0.02696308 0.039010482 -389.38503 0 1548194 -389.38503 -389.38503 0.0011529664 0.0013992156 0.00091881776 0.0011408659 -389.38503 0 Loop time of 0.285218 on 1 procs for 440 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383148644 -389.385033488 -389.385033488 Force two-norm initial, final = 0.482207 3.75311e-06 Force max component initial, final = 0.451873 1.66201e-06 Final line search alpha, max atom move = 1 1.66201e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22619 | 0.22619 | 0.22619 | 0.0 | 79.31 Neigh | 0.023972 | 0.023972 | 0.023972 | 0.0 | 8.40 Comm | 0.0096006 | 0.0096006 | 0.0096006 | 0.0 | 3.37 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.12 Other | | 0.02505 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 76 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 : 1548194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548194 -389.41934 -389.41934 -113.0797 -50.492566 -62.52518 -226.22135 -389.41934 0 1548200 -389.41994 -389.41994 3.8681632 8.6382532 8.4081843 -5.4419481 -389.41994 0 1548300 -389.42023 -389.42023 -7.0013668 -8.2362754 -7.2851752 -5.4826499 -389.42023 0 1548400 -389.42024 -389.42024 0.24115048 0.11339855 -0.078318004 0.68837089 -389.42024 0 1548500 -389.42024 -389.42024 0.17161619 0.22586308 0.25846446 0.030521036 -389.42024 0 1548600 -389.42024 -389.42024 -0.0014286815 -0.001545783 0.0009097507 -0.003650012 -389.42024 0 1548700 -389.42024 -389.42024 0.00040741513 0.00060275148 0.00039381493 0.00022567898 -389.42024 0 1548800 -389.42024 -389.42024 -1.0545662e-05 -6.7662403e-06 -1.3277718e-05 -1.1593028e-05 -389.42024 0 1548900 -389.42024 -389.42024 7.5107602e-07 8.0819337e-07 7.6869104e-07 6.7634365e-07 -389.42024 0 1548975 -389.42024 -389.42024 -1.2276887e-08 -1.0628629e-08 -1.3891823e-08 -1.2310208e-08 -389.42024 0 Loop time of 0.47764 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419342687 -389.420235772 -389.420235772 Force two-norm initial, final = 0.299486 2.84362e-11 Force max component initial, final = 0.268725 1.64987e-11 Final line search alpha, max atom move = 1 1.64987e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40398 | 0.40398 | 0.40398 | 0.0 | 84.58 Neigh | 0.01333 | 0.01333 | 0.01333 | 0.0 | 2.79 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 3.10 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04478 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1548975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548975 -389.43631 -389.43631 -36.97943 -38.888188 -26.511418 -45.538685 -389.43631 0 1549000 -389.43646 -389.43646 -20.908428 -23.845497 -16.718816 -22.160971 -389.43646 0 1549100 -389.43647 -389.43647 -2.3005583 -2.9098093 -1.5127377 -2.4791279 -389.43647 0 1549200 -389.43647 -389.43647 -0.6681689 -0.86679409 -0.64120764 -0.49650497 -389.43647 0 1549300 -389.43647 -389.43647 -0.64629885 -0.80058449 -0.41126149 -0.72705058 -389.43647 0 1549400 -389.43647 -389.43647 -0.0006036469 -0.025756261 -0.020099729 0.044045049 -389.43647 0 1549500 -389.43647 -389.43647 -0.033752983 -0.032715721 -0.071000307 0.0024570794 -389.43647 0 1549599 -389.43647 -389.43647 0.0019305229 -0.00072672665 0.0061338106 0.00038448469 -389.43647 0 Loop time of 0.37632 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436310159 -389.436468479 -389.436468479 Force two-norm initial, final = 0.0882077 7.49666e-06 Force max component initial, final = 0.0540849 7.28433e-06 Final line search alpha, max atom move = 1 7.28433e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32245 | 0.32245 | 0.32245 | 0.0 | 85.69 Neigh | 0.007159 | 0.007159 | 0.007159 | 0.0 | 1.90 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03482 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1549599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549599 -389.43057 -389.43057 -57.688062 -79.281165 -15.655896 -78.127124 -389.43057 0 1549600 -389.43058 -389.43058 7.0338605 -6.286597 36.052449 -8.6642706 -389.43058 0 1549700 -389.43061 -389.43061 -0.13813186 -0.99258103 0.098443442 0.47974202 -389.43061 0 1549800 -389.43061 -389.43061 0.0060474943 -0.003963017 0.021325426 0.00078007403 -389.43061 0 1549880 -389.43061 -389.43061 -0.0023837911 -0.0015484566 -0.0046466399 -0.00095627682 -389.43061 0 Loop time of 0.173289 on 1 procs for 281 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 = -389.430573997 -389.430608869 -389.430608869 Force two-norm initial, final = 0.13382 1.11827e-05 Force max component initial, final = 0.0941518 5.5176e-06 Final line search alpha, max atom move = 1 5.5176e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14484 | 0.14484 | 0.14484 | 0.0 | 83.58 Neigh | 0.0070844 | 0.0070844 | 0.0070844 | 0.0 | 4.09 Comm | 0.0053554 | 0.0053554 | 0.0053554 | 0.0 | 3.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.12 Other | | 0.01576 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1549880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549880 -389.39636 -389.39636 -0.98598069 -36.49276 24.435646 9.0991711 -389.39636 0 1549900 -389.39682 -389.39682 -3.3122686 -4.6576517 -2.6522963 -2.6268578 -389.39682 0 1550000 -389.39682 -389.39682 -0.0066485456 0.0002744964 -0.016563253 -0.00365688 -389.39682 0 1550100 -389.39682 -389.39682 6.5297821e-05 -0.00035602581 -0.00058095453 0.0011328738 -389.39682 0 1550166 -389.39682 -389.39682 8.0169624e-06 7.4908429e-06 5.4390583e-06 1.1120986e-05 -389.39682 0 Loop time of 0.178405 on 1 procs for 286 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 = -389.396364572 -389.39682332 -389.39682332 Force two-norm initial, final = 0.104802 1.85297e-08 Force max component initial, final = 0.0433342 1.3206e-08 Final line search alpha, max atom move = 1 1.3206e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15212 | 0.15212 | 0.15212 | 0.0 | 85.27 Neigh | 0.0039504 | 0.0039504 | 0.0039504 | 0.0 | 2.21 Comm | 0.0053964 | 0.0053964 | 0.0053964 | 0.0 | 3.02 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.13 Other | | 0.01664 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1550166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550166 -389.33174 -389.33174 187.21338 127.0314 87.005123 347.60362 -389.33174 0 1550200 -389.3343 -389.3343 10.827551 4.7600631 -6.3604839 34.083073 -389.3343 0 1550300 -389.33438 -389.33438 -0.04335475 1.0603444 -0.11374255 -1.0766661 -389.33438 0 1550400 -389.33438 -389.33438 0.34046575 0.39097389 0.31270011 0.31772324 -389.33438 0 1550500 -389.33438 -389.33438 0.16587764 0.093075273 0.2100768 0.19448084 -389.33438 0 1550600 -389.33438 -389.33438 0.085011698 0.1014475 0.085157386 0.068430214 -389.33438 0 1550700 -389.33438 -389.33438 0.00060469811 0.00058121273 0.00075409096 0.00047879065 -389.33438 0 1550800 -389.33438 -389.33438 4.8138771e-05 5.2047638e-05 4.4235359e-05 4.8133317e-05 -389.33438 0 1550900 -389.33438 -389.33438 -6.0781745e-07 -7.4034419e-07 -7.2290212e-07 -3.6020605e-07 -389.33438 0 1551000 -389.33438 -389.33438 3.8539121e-08 -3.024748e-08 2.1672595e-08 1.2419225e-07 -389.33438 0 1551083 -389.33438 -389.33438 1.0945941e-08 5.0562461e-09 4.7006996e-09 2.3080877e-08 -389.33438 0 Loop time of 0.566131 on 1 procs for 917 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331739497 -389.334380438 -389.334380438 Force two-norm initial, final = 0.493949 2.88464e-11 Force max component initial, final = 0.41277 2.74088e-11 Final line search alpha, max atom move = 1 2.74088e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47606 | 0.47606 | 0.47606 | 0.0 | 84.09 Neigh | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.53 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 3.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.13 Other | | 0.05175 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 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 : 1551083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551083 -389.24407 -389.24407 257.27321 141.14051 67.842384 562.83673 -389.24407 0 1551100 -389.24857 -389.24857 -86.241145 -49.57003 -16.007956 -193.14545 -389.24857 0 1551200 -389.24892 -389.24892 4.1659645 -3.9508228 9.897942 6.5507742 -389.24892 0 1551300 -389.24893 -389.24893 -0.21501822 -0.43828552 -0.070432903 -0.13633624 -389.24893 0 1551400 -389.24893 -389.24893 0.34655477 0.48508192 0.072362483 0.48221991 -389.24893 0 1551500 -389.24893 -389.24893 0.0032121172 -0.0065307511 -0.010449872 0.026616974 -389.24893 0 1551600 -389.24893 -389.24893 2.9973276e-05 1.6361964e-05 2.5789177e-05 4.7768685e-05 -389.24893 0 1551700 -389.24893 -389.24893 4.4618916e-05 0.00013345712 0.00027851398 -0.00027811436 -389.24893 0 1551800 -389.24893 -389.24893 -3.4716478e-07 4.6895314e-06 1.2287993e-05 -1.8019019e-05 -389.24893 0 1551900 -389.24893 -389.24893 -3.6935033e-08 -3.4700318e-08 -3.4458562e-08 -4.1646218e-08 -389.24893 0 1551961 -389.24893 -389.24893 4.117556e-08 5.326101e-08 2.4354419e-08 4.591125e-08 -389.24893 0 Loop time of 0.536878 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 = -389.244067139 -389.248928218 -389.248928218 Force two-norm initial, final = 0.743601 8.90841e-11 Force max component initial, final = 0.668516 6.32904e-11 Final line search alpha, max atom move = 1 6.32904e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45378 | 0.45378 | 0.45378 | 0.0 | 84.52 Neigh | 0.016475 | 0.016475 | 0.016475 | 0.0 | 3.07 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 3.05 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.13 Other | | 0.0494 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1551961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551961 -389.13803 -389.13803 317.75505 141.55155 83.853034 727.86057 -389.13803 0 1552000 -389.14495 -389.14495 127.05435 144.87936 125.19978 111.08392 -389.14495 0 1552100 -389.14519 -389.14519 -2.5232116 -4.2304634 -1.2374546 -2.1017169 -389.14519 0 1552200 -389.1452 -389.1452 0.53505464 -0.62229478 1.6895441 0.5379146 -389.1452 0 1552300 -389.1452 -389.1452 0.26731667 0.21717946 0.3330828 0.25168776 -389.1452 0 1552400 -389.1452 -389.1452 0.0076187661 -0.0068720597 0.026711196 0.0030171618 -389.1452 0 1552500 -389.1452 -389.1452 0.024252669 0.025652169 0.02356523 0.023540608 -389.1452 0 1552600 -389.1452 -389.1452 0.010012523 0.011649996 0.01133638 0.0070511949 -389.1452 0 1552700 -389.1452 -389.1452 0.0019649549 0.0017064769 0.0018749018 0.0023134861 -389.1452 0 1552800 -389.1452 -389.1452 1.31379e-05 -0.00043634053 5.8415392e-05 0.00041733883 -389.1452 0 1552900 -389.1452 -389.1452 9.5213723e-07 8.7780865e-07 1.0069805e-06 9.7162254e-07 -389.1452 0 1553000 -389.1452 -389.1452 -1.6723854e-09 9.8529563e-09 -4.654879e-09 -1.0215233e-08 -389.1452 0 1553100 -389.1452 -389.1452 -7.2432793e-09 -6.1281021e-09 -5.2140399e-09 -1.0387696e-08 -389.1452 0 1553156 -389.1452 -389.1452 2.1076233e-11 2.0219319e-09 -3.1959052e-10 -1.6391127e-09 -389.1452 0 Loop time of 0.74936 on 1 procs for 1195 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138034058 -389.145196927 -389.145196927 Force two-norm initial, final = 0.940659 3.74701e-12 Force max component initial, final = 0.864807 2.40392e-12 Final line search alpha, max atom move = 1 2.40392e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62347 | 0.62347 | 0.62347 | 0.0 | 83.20 Neigh | 0.032077 | 0.032077 | 0.032077 | 0.0 | 4.28 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 3.15 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.13 Other | | 0.06904 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1553156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553156 -389.02332 -389.02332 389.7921 181.36156 142.83711 845.17764 -389.02332 0 1553200 -389.03243 -389.03243 -7.8037572 -10.314676 -7.1776123 -5.918983 -389.03243 0 1553300 -389.03268 -389.03268 1.6929915 -1.2603411 2.6263336 3.7129822 -389.03268 0 1553400 -389.03272 -389.03272 0.61568971 -1.191355 3.3790178 -0.34059367 -389.03272 0 1553500 -389.03272 -389.03272 0.303307 0.19041924 0.55475818 0.16474358 -389.03272 0 1553600 -389.03272 -389.03272 0.028188692 0.030084141 0.027504853 0.026977083 -389.03272 0 1553700 -389.03272 -389.03272 0.00026478631 0.00029947122 0.00014510838 0.00034977932 -389.03272 0 1553730 -389.03272 -389.03272 0.00022419863 0.0001608556 0.00032966769 0.00018207259 -389.03272 0 Loop time of 0.392083 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023317241 -389.032723957 -389.032723957 Force two-norm initial, final = 1.09541 6.13018e-07 Force max component initial, final = 1.00464 3.92067e-07 Final line search alpha, max atom move = 1 3.92067e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30734 | 0.30734 | 0.30734 | 0.0 | 78.39 Neigh | 0.036943 | 0.036943 | 0.036943 | 0.0 | 9.42 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 3.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.12 Other | | 0.03411 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13980 ave 13980 max 13980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13980 Ave neighs/atom = 120.517 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553730 -388.91291 -388.91291 444.2943 267.68228 156.34554 908.85508 -388.91291 0 1553800 -388.92405 -388.92405 -100.26056 -281.19545 26.519468 -46.105695 -388.92405 0 1553900 -388.92455 -388.92455 3.4124319 3.4108799 3.343108 3.4833078 -388.92455 0 1554000 -388.92457 -388.92457 -0.1412534 -0.2427557 0.12905122 -0.31005573 -388.92457 0 1554100 -388.92457 -388.92457 0.060599417 0.063394517 0.11494406 0.0034596768 -388.92457 0 1554200 -388.92457 -388.92457 -0.0082911021 0.018315189 -0.040281424 -0.0029070712 -388.92457 0 1554276 -388.92457 -388.92457 -0.00017953704 -0.0004025458 -0.00022559434 8.9529009e-05 -388.92457 0 Loop time of 0.361873 on 1 procs for 546 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912907264 -388.924573386 -388.924573386 Force two-norm initial, final = 1.19194 2.56265e-06 Force max component initial, final = 1.08104 5.64554e-07 Final line search alpha, max atom move = 1 5.64554e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2812 | 0.2812 | 0.2812 | 0.0 | 77.71 Neigh | 0.036432 | 0.036432 | 0.036432 | 0.0 | 10.07 Comm | 0.012282 | 0.012282 | 0.012282 | 0.0 | 3.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03146 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554276 -388.82168 -388.82168 454.97059 394.77771 161.06983 809.06423 -388.82168 0 1554300 -388.83036 -388.83036 51.227777 56.908893 65.537061 31.237377 -388.83036 0 1554400 -388.83145 -388.83145 3.7933365 4.7209953 4.944147 1.7148673 -388.83145 0 1554500 -388.83147 -388.83147 -0.44941128 -0.22860397 -0.89486657 -0.22476328 -388.83147 0 1554600 -388.83147 -388.83147 -2.2212594 -2.9523992 -1.3205783 -2.3908008 -388.83147 0 1554700 -388.83147 -388.83147 -0.26306744 -0.854157 0.26680159 -0.20184692 -388.83147 0 1554800 -388.83147 -388.83147 0.26355544 0.27433567 0.30945757 0.20687308 -388.83147 0 1554900 -388.83147 -388.83147 0.0069882781 0.060622957 -0.025623695 -0.014034427 -388.83147 0 1555000 -388.83147 -388.83147 -0.0021392537 -0.0014132575 -0.0048018925 -0.00020261121 -388.83147 0 1555100 -388.83147 -388.83147 2.1918061e-05 0.00022550531 0.0003002018 -0.00045995293 -388.83147 0 1555200 -388.83147 -388.83147 5.6643468e-07 -3.2507688e-06 -3.1916972e-06 8.14177e-06 -388.83147 0 1555300 -388.83147 -388.83147 7.0541243e-09 -5.8506023e-09 9.3804796e-09 1.7632495e-08 -388.83147 0 1555387 -388.83147 -388.83147 -1.4305716e-10 5.1639122e-10 -1.1488056e-09 2.0324287e-10 -388.83147 0 Loop time of 0.685558 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.821680553 -388.831471917 -388.831471917 Force two-norm initial, final = 1.13256 3.06931e-12 Force max component initial, final = 0.963232 1.36891e-12 Final line search alpha, max atom move = 1 1.36891e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56976 | 0.56976 | 0.56976 | 0.0 | 83.11 Neigh | 0.030836 | 0.030836 | 0.030836 | 0.0 | 4.50 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 3.14 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.12 Other | | 0.06248 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555387 -388.74471 -388.74471 338.65526 249.86419 100.02302 666.07859 -388.74471 0 1555400 -388.75071 -388.75071 -4.1168159 5.3715889 39.127322 -56.849358 -388.75071 0 1555500 -388.75284 -388.75284 -1.7345214 -2.4340318 -1.5718847 -1.1976478 -388.75284 0 1555600 -388.75289 -388.75289 0.047990568 -0.41575193 0.23477784 0.32494579 -388.75289 0 1555700 -388.75289 -388.75289 -0.25244718 -0.25429408 -0.24181069 -0.26123677 -388.75289 0 1555800 -388.75289 -388.75289 0.028388983 0.091141096 -0.091316816 0.085342667 -388.75289 0 1555900 -388.75289 -388.75289 -0.00012043919 -0.0003459294 0.00032384208 -0.00033923025 -388.75289 0 1556000 -388.75289 -388.75289 1.7926967e-07 7.9998476e-07 -3.232171e-06 2.9699953e-06 -388.75289 0 1556100 -388.75289 -388.75289 7.6689241e-09 8.4847826e-09 1.9790882e-09 1.2542902e-08 -388.75289 0 Loop time of 0.453138 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744710223 -388.752892489 -388.752892489 Force two-norm initial, final = 0.893739 7.97518e-11 Force max component initial, final = 0.793644 1.69474e-11 Final line search alpha, max atom move = 1 1.69474e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36933 | 0.36933 | 0.36933 | 0.0 | 81.50 Neigh | 0.027864 | 0.027864 | 0.027864 | 0.0 | 6.15 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 3.21 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.04069 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556100 -388.68379 -388.68379 255.32604 211.84676 30.697241 523.43413 -388.68379 0 1556200 -388.69091 -388.69091 -53.634177 -102.33259 -10.303007 -48.26694 -388.69091 0 1556300 -388.69108 -388.69108 0.88562003 0.93923666 0.92658828 0.79103515 -388.69108 0 1556400 -388.69108 -388.69108 1.0013929 0.22487455 1.4960583 1.2832457 -388.69108 0 1556500 -388.69108 -388.69108 -0.18955796 -0.19003019 -0.21301234 -0.16563135 -388.69108 0 1556600 -388.69108 -388.69108 -0.0098443815 -0.012536938 0.00021088256 -0.017207089 -388.69108 0 1556697 -388.69108 -388.69108 0.0072011911 -0.0064138079 0.013572988 0.014444394 -388.69108 0 Loop time of 0.395707 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 = -388.683787306 -388.691080802 -388.691080802 Force two-norm initial, final = 0.705962 3.32722e-05 Force max component initial, final = 0.624164 1.72214e-05 Final line search alpha, max atom move = 1 1.72214e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30458 | 0.30458 | 0.30458 | 0.0 | 76.97 Neigh | 0.042867 | 0.042867 | 0.042867 | 0.0 | 10.83 Comm | 0.013629 | 0.013629 | 0.013629 | 0.0 | 3.44 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.12 Other | | 0.03407 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1556697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556697 -388.64257 -388.64257 160.43113 187.15497 -33.681646 327.82005 -388.64257 0 1556700 -388.64276 -388.64276 228.94405 237.26866 203.2 246.3635 -388.64276 0 1556800 -388.64755 -388.64755 51.314035 71.113054 49.773333 33.055718 -388.64755 0 1556900 -388.6476 -388.6476 -0.50685477 -0.4533993 -0.59748667 -0.46967836 -388.6476 0 1557000 -388.6476 -388.6476 -2.191074 -2.3782072 -1.5379 -2.6571148 -388.6476 0 1557100 -388.6476 -388.6476 -0.21329262 -0.40294258 0.08418674 -0.32112202 -388.6476 0 1557200 -388.6476 -388.6476 -0.072238849 -0.078309088 -0.072050975 -0.066356483 -388.6476 0 1557300 -388.6476 -388.6476 0.0027744649 -0.038235676 -0.010023117 0.056582187 -388.6476 0 1557400 -388.6476 -388.6476 0.012560633 0.0038621857 -0.015323306 0.049143019 -388.6476 0 1557500 -388.6476 -388.6476 -0.004733863 -0.0056832881 -0.00044809708 -0.0080702037 -388.6476 0 1557600 -388.6476 -388.6476 -2.7503182e-05 -2.9328629e-05 -3.0002824e-05 -2.3178092e-05 -388.6476 0 1557682 -388.6476 -388.6476 -2.1618546e-05 -1.9718768e-05 -2.8029846e-05 -1.7107024e-05 -388.6476 0 Loop time of 0.601528 on 1 procs for 985 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642572069 -388.647604089 -388.647604089 Force two-norm initial, final = 0.476449 4.57841e-08 Force max component initial, final = 0.39125 3.34847e-08 Final line search alpha, max atom move = 1 3.34847e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50024 | 0.50024 | 0.50024 | 0.0 | 83.16 Neigh | 0.025712 | 0.025712 | 0.025712 | 0.0 | 4.27 Comm | 0.019226 | 0.019226 | 0.019226 | 0.0 | 3.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.05545 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557682 -388.61652 -388.61652 200.89511 292.85551 -28.74457 338.57438 -388.61652 0 1557700 -388.61956 -388.61956 -78.272603 -205.30362 293.15873 -322.67291 -388.61956 0 1557800 -388.62055 -388.62055 -2.9853236 -9.9223336 0.31400603 0.65235676 -388.62055 0 1557900 -388.62066 -388.62066 2.6067022 -0.52271729 1.8995688 6.4432551 -388.62066 0 1558000 -388.62066 -388.62066 0.5482393 0.66381943 0.5224995 0.45839898 -388.62066 0 1558100 -388.62066 -388.62066 0.047856705 0.028747485 0.054945587 0.059877044 -388.62066 0 1558200 -388.62066 -388.62066 0.0014247792 0.0025729067 0.001584487 0.000116944 -388.62066 0 1558300 -388.62066 -388.62066 2.2627102e-06 2.4913874e-06 3.080386e-06 1.2163573e-06 -388.62066 0 1558400 -388.62066 -388.62066 -1.7390421e-08 1.6977524e-07 -9.822726e-08 -1.2371924e-07 -388.62066 0 1558500 -388.62066 -388.62066 -4.0320407e-08 -3.5351685e-08 -1.9917903e-08 -6.5691631e-08 -388.62066 0 1558600 -388.62066 -388.62066 5.3682846e-09 1.4315075e-10 -7.4248419e-09 2.3386545e-08 -388.62066 0 1558602 -388.62066 -388.62066 5.5824495e-10 1.6987888e-09 3.6203855e-09 -3.6444394e-09 -388.62066 0 Loop time of 0.566772 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 = -388.616522909 -388.620664657 -388.620664657 Force two-norm initial, final = 0.550991 1.12195e-11 Force max component initial, final = 0.404364 4.3525e-12 Final line search alpha, max atom move = 1 4.3525e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46915 | 0.46915 | 0.46915 | 0.0 | 82.78 Neigh | 0.026504 | 0.026504 | 0.026504 | 0.0 | 4.68 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 3.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.13 Other | | 0.05215 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 87 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 : 1558602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558602 -388.60825 -388.60825 227.84003 330.15551 -18.284851 371.64942 -388.60825 0 1558700 -388.61187 -388.61187 -15.530529 -49.351342 -32.663362 35.423116 -388.61187 0 1558800 -388.61204 -388.61204 6.0044383 6.4149791 14.839753 -3.2414172 -388.61204 0 1558900 -388.61204 -388.61204 -0.21044988 -0.20865507 -0.52459758 0.101903 -388.61204 0 1559000 -388.61204 -388.61204 0.058544924 0.060940072 0.026412008 0.088282694 -388.61204 0 1559100 -388.61204 -388.61204 0.018515912 0.020820235 0.018083201 0.016644301 -388.61204 0 1559200 -388.61204 -388.61204 0.02954626 0.030049131 0.034392458 0.024197192 -388.61204 0 1559300 -388.61204 -388.61204 0.0040108823 0.0060228729 0.0033886995 0.0026210745 -388.61204 0 1559400 -388.61204 -388.61204 -0.0009228687 -0.00095759819 -0.0007485048 -0.0010625031 -388.61204 0 1559500 -388.61204 -388.61204 4.9952137e-05 1.450142e-05 7.7872755e-05 5.7482235e-05 -388.61204 0 1559600 -388.61204 -388.61204 -1.6269557e-06 -9.7089405e-07 -4.1164204e-06 2.064474e-07 -388.61204 0 1559700 -388.61204 -388.61204 4.2801036e-07 9.7240132e-07 4.2574855e-07 -1.1411878e-07 -388.61204 0 1559742 -388.61204 -388.61204 1.928749e-08 2.4351507e-08 2.8910319e-08 4.6006457e-09 -388.61204 0 Loop time of 0.715709 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608254345 -388.61204436 -388.61204436 Force two-norm initial, final = 0.603631 4.85236e-11 Force max component initial, final = 0.444174 3.45929e-11 Final line search alpha, max atom move = 1 3.45929e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59285 | 0.59285 | 0.59285 | 0.0 | 82.83 Neigh | 0.031065 | 0.031065 | 0.031065 | 0.0 | 4.34 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.20 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.13 Other | | 0.0678 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 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 : 1559742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559742 -388.61041 -388.61041 90.047513 66.589789 -12.679414 216.23216 -388.61041 0 1559800 -388.61183 -388.61183 -4.885233 -1.7890001 -16.117001 3.2503021 -388.61183 0 1559900 -388.61265 -388.61265 6.8642176 1.0008568 4.6048395 14.986956 -388.61265 0 1560000 -388.61272 -388.61272 -0.35509513 -0.22986024 -0.45663569 -0.37878946 -388.61272 0 1560100 -388.61273 -388.61273 0.065508842 0.038847349 0.13521792 0.022461262 -388.61273 0 1560200 -388.61273 -388.61273 0.026268075 0.031587021 0.023792316 0.023424888 -388.61273 0 1560300 -388.61273 -388.61273 0.081787194 0.055672498 -0.016762589 0.20645167 -388.61273 0 1560400 -388.61273 -388.61273 0.045589512 0.096707211 0.023398114 0.016663212 -388.61273 0 1560500 -388.61273 -388.61273 -0.013476592 -0.020126617 -0.0058047359 -0.014498421 -388.61273 0 1560600 -388.61273 -388.61273 -0.0011990374 -0.0016269889 -0.00067974619 -0.0012903772 -388.61273 0 1560609 -388.61273 -388.61273 0.0014955722 0.0023166113 0.0020296618 0.00014044352 -388.61273 0 Loop time of 0.571407 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610406906 -388.612727833 -388.612727833 Force two-norm initial, final = 0.274414 4.8638e-06 Force max component initial, final = 0.258651 2.77444e-06 Final line search alpha, max atom move = 1 2.77444e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45504 | 0.45504 | 0.45504 | 0.0 | 79.63 Neigh | 0.04462 | 0.04462 | 0.04462 | 0.0 | 7.81 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.35 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.05179 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14112 Ave neighs/atom = 121.655 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560609 -388.61492 -388.61492 -41.90389 -5.7784444 -0.0037711901 -119.92945 -388.61492 0 1560700 -388.61514 -388.61514 1.9549829 1.9529659 0.25427461 3.6577081 -388.61514 0 1560800 -388.61515 -388.61515 0.83955919 0.16015653 -0.060355877 2.4188769 -388.61515 0 1560900 -388.61515 -388.61515 2.6449033 3.4079338 1.9800415 2.5467347 -388.61515 0 1561000 -388.61516 -388.61516 -0.0093098985 -0.54695649 -1.3494722 1.868499 -388.61516 0 1561100 -388.61516 -388.61516 -0.16430059 -0.24218442 -0.1377639 -0.11295344 -388.61516 0 1561200 -388.61516 -388.61516 -0.16436851 -0.24341865 0.09486575 -0.34455262 -388.61516 0 1561300 -388.61516 -388.61516 -0.11539994 -0.091023914 -0.12162384 -0.13355207 -388.61516 0 1561400 -388.61516 -388.61516 0.0050605446 -0.02537978 0.0036776587 0.036883755 -388.61516 0 1561500 -388.61516 -388.61516 -8.4297133e-06 6.8151911e-05 -0.00079964754 0.00070620649 -388.61516 0 1561600 -388.61516 -388.61516 -8.958091e-07 9.9458125e-06 -2.3645611e-06 -1.0268679e-05 -388.61516 0 1561700 -388.61516 -388.61516 -2.7325212e-08 -2.0895172e-08 3.4192796e-07 -4.0300843e-07 -388.61516 0 1561796 -388.61516 -388.61516 6.4136416e-08 9.4736395e-08 1.5238324e-10 9.752047e-08 -388.61516 0 Loop time of 0.704364 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614923899 -388.615158707 -388.615158707 Force two-norm initial, final = 0.144643 1.65703e-10 Force max component initial, final = 0.143614 1.16788e-10 Final line search alpha, max atom move = 1 1.16788e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59895 | 0.59895 | 0.59895 | 0.0 | 85.03 Neigh | 0.014746 | 0.014746 | 0.014746 | 0.0 | 2.09 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 3.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.13 Other | | 0.06748 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 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 : 1561796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561796 -388.61691 -388.61691 -76.473329 -55.23189 21.073842 -195.26194 -388.61691 0 1561800 -388.61699 -388.61699 -226.18834 -231.8361 -240.12326 -206.60565 -388.61699 0 1561900 -388.61779 -388.61779 4.880678 9.1661239 1.6411935 3.8347168 -388.61779 0 1562000 -388.61782 -388.61782 -1.2926046 -0.66528901 -1.504989 -1.7075359 -388.61782 0 1562100 -388.61782 -388.61782 0.071663306 0.090314707 0.074787042 0.04988817 -388.61782 0 1562200 -388.61782 -388.61782 0.10955931 0.060778325 0.10845344 0.15944616 -388.61782 0 1562300 -388.61782 -388.61782 -8.2371135e-05 0.0014803852 -5.9426131e-05 -0.0016680724 -388.61782 0 1562400 -388.61782 -388.61782 -3.2466403e-05 -6.055128e-05 -3.2368938e-05 -4.4789899e-06 -388.61782 0 1562500 -388.61782 -388.61782 8.7983196e-11 2.5962176e-08 -1.1121153e-07 8.5513306e-08 -388.61782 0 1562600 -388.61782 -388.61782 2.5375846e-08 2.8699891e-08 2.3491768e-08 2.393588e-08 -388.61782 0 1562623 -388.61782 -388.61782 2.1642535e-09 9.6935405e-09 2.8191885e-09 -6.0199686e-09 -388.61782 0 Loop time of 0.5149 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 = -388.616905072 -388.617819272 -388.617819272 Force two-norm initial, final = 0.247899 2.23763e-11 Force max component initial, final = 0.233773 1.16009e-11 Final line search alpha, max atom move = 1 1.16009e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41609 | 0.41609 | 0.41609 | 0.0 | 80.81 Neigh | 0.034415 | 0.034415 | 0.034415 | 0.0 | 6.68 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 3.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.04671 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 116 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 : 1562623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562623 -388.62277 -388.62277 -175.36422 -250.00995 48.18808 -324.2708 -388.62277 0 1562700 -388.6256 -388.6256 -34.119484 -21.690944 -57.585926 -23.081582 -388.6256 0 1562800 -388.62578 -388.62578 1.8073717 1.3764385 1.756229 2.2894475 -388.62578 0 1562900 -388.62579 -388.62579 -0.23985919 -0.14113228 -0.44582997 -0.13261532 -388.62579 0 1563000 -388.62579 -388.62579 0.020865127 0.020096215 0.0024435638 0.040055603 -388.62579 0 1563100 -388.62579 -388.62579 0.0023649317 -0.0023870393 -0.00087102032 0.010352855 -388.62579 0 1563200 -388.62579 -388.62579 0.0032165005 0.0036021374 -0.004529913 0.010577277 -388.62579 0 1563300 -388.62579 -388.62579 0.0018400193 0.004215748 -0.0015898452 0.0028941552 -388.62579 0 1563400 -388.62579 -388.62579 9.7252603e-05 0.00010381728 9.8026219e-05 8.9914309e-05 -388.62579 0 1563462 -388.62579 -388.62579 1.6560157e-06 2.0091723e-06 1.4459353e-06 1.5129393e-06 -388.62579 0 Loop time of 0.506715 on 1 procs for 839 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 = -388.622769736 -388.625785344 -388.625785344 Force two-norm initial, final = 0.501044 3.72516e-09 Force max component initial, final = 0.388077 2.40352e-09 Final line search alpha, max atom move = 1 2.40352e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41761 | 0.41761 | 0.41761 | 0.0 | 82.42 Neigh | 0.025701 | 0.025701 | 0.025701 | 0.0 | 5.07 Comm | 0.016419 | 0.016419 | 0.016419 | 0.0 | 3.24 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.04618 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563462 -388.64487 -388.64487 -268.80171 -341.98 -4.5311818 -459.89396 -388.64487 0 1563500 -388.65169 -388.65169 -26.208373 4.6677033 -155.48629 72.193463 -388.65169 0 1563600 -388.65358 -388.65358 -45.435041 -128.51725 15.594185 -23.382054 -388.65358 0 1563700 -388.65384 -388.65384 -0.019042014 0.35410077 -0.24414503 -0.16708178 -388.65384 0 1563800 -388.65385 -388.65385 0.58924517 1.6093033 0.047812557 0.1106197 -388.65385 0 1563900 -388.65385 -388.65385 0.18858726 0.047477696 0.3932641 0.12502 -388.65385 0 1564000 -388.65385 -388.65385 0.17850605 0.2878427 0.31690554 -0.069230089 -388.65385 0 1564100 -388.65385 -388.65385 0.011565719 0.021828035 0.0063289874 0.0065401339 -388.65385 0 1564200 -388.65385 -388.65385 0.0020389139 0.0033050189 0.00069819228 0.0021135306 -388.65385 0 1564300 -388.65385 -388.65385 0.00036247897 0.00033529854 0.00031294035 0.00043919801 -388.65385 0 1564400 -388.65385 -388.65385 7.2305904e-07 6.8282005e-07 8.6102494e-07 6.2533213e-07 -388.65385 0 1564500 -388.65385 -388.65385 4.7989857e-09 -5.3785877e-09 1.2905733e-08 6.8698121e-09 -388.65385 0 1564526 -388.65385 -388.65385 -1.4020075e-08 -1.2827672e-08 -1.9839385e-08 -9.3931673e-09 -388.65385 0 Loop time of 0.648441 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64487043 -388.653848536 -388.653848536 Force two-norm initial, final = 0.698547 3.12755e-11 Force max component initial, final = 0.550005 2.36794e-11 Final line search alpha, max atom move = 1 2.36794e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53338 | 0.53338 | 0.53338 | 0.0 | 82.26 Neigh | 0.033096 | 0.033096 | 0.033096 | 0.0 | 5.10 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 3.26 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.05981 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564526 -388.69736 -388.69736 -161.15713 -171.99391 -34.237069 -277.24041 -388.69736 0 1564600 -388.7032 -388.7032 37.662801 20.468426 41.794963 50.725013 -388.7032 0 1564700 -388.70369 -388.70369 -0.66648206 -5.6846488 -2.291099 5.9763016 -388.70369 0 1564800 -388.7037 -388.7037 0.085891821 0.094565569 0.074486602 0.088623292 -388.7037 0 1564900 -388.7037 -388.7037 -0.0085479835 -0.016829684 -0.011790943 0.0029766762 -388.7037 0 1565000 -388.7037 -388.7037 -8.5853043e-05 0.022017745 0.041945669 -0.064220973 -388.7037 0 1565075 -388.7037 -388.7037 -0.021872863 -0.023445071 -0.021639383 -0.020534134 -388.7037 0 Loop time of 0.349705 on 1 procs for 549 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 = -388.697359628 -388.703698777 -388.703698777 Force two-norm initial, final = 0.419285 4.5506e-05 Force max component initial, final = 0.331047 2.79689e-05 Final line search alpha, max atom move = 1 2.79689e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27606 | 0.27606 | 0.27606 | 0.0 | 78.94 Neigh | 0.03028 | 0.03028 | 0.03028 | 0.0 | 8.66 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 3.42 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.03092 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14269 ave 14269 max 14269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14269 Ave neighs/atom = 123.009 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565075 -388.76543 -388.76543 -243.66365 -216.91735 -110.63501 -403.4386 -388.76543 0 1565100 -388.77097 -388.77097 4.4423149 2.0101801 -62.602693 73.919458 -388.77097 0 1565200 -388.77245 -388.77245 10.849926 18.073087 14.367698 0.1089929 -388.77245 0 1565300 -388.77251 -388.77251 -2.4015754 -3.811332 -5.3555529 1.9621588 -388.77251 0 1565400 -388.77251 -388.77251 0.28747169 0.25862362 0.32652954 0.27726192 -388.77251 0 1565500 -388.77251 -388.77251 0.76130238 -0.31590209 1.607449 0.99236023 -388.77251 0 1565600 -388.77251 -388.77251 0.033730928 0.031054354 0.020965684 0.049172745 -388.77251 0 1565700 -388.77251 -388.77251 0.036774792 0.048217541 -0.0025312745 0.064638109 -388.77251 0 1565800 -388.77251 -388.77251 -0.00027817129 0.018275368 -0.029146561 0.01003668 -388.77251 0 1565860 -388.77251 -388.77251 -0.00025853762 0.0005993828 0.0023168799 -0.0036918756 -388.77251 0 Loop time of 0.496327 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765427187 -388.772513999 -388.772513999 Force two-norm initial, final = 0.593729 5.30292e-06 Force max component initial, final = 0.481298 4.40473e-06 Final line search alpha, max atom move = 1 4.40473e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39782 | 0.39782 | 0.39782 | 0.0 | 80.15 Neigh | 0.037199 | 0.037199 | 0.037199 | 0.0 | 7.49 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 3.29 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.12 Other | | 0.04422 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 125 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 : 1565860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565860 -388.849 -388.849 -286.09113 -230.77746 -128.64399 -498.85193 -388.849 0 1565900 -388.85565 -388.85565 -24.549385 -19.744465 -9.5898684 -44.313823 -388.85565 0 1566000 -388.85605 -388.85605 1.0773744 3.4988089 -3.2461504 2.9794649 -388.85605 0 1566100 -388.85607 -388.85607 -0.64249068 -0.94745052 -0.79974579 -0.18027572 -388.85607 0 1566200 -388.85607 -388.85607 -0.87065531 -1.4604094 -0.61906917 -0.53248739 -388.85607 0 1566300 -388.85607 -388.85607 -1.2309926 -0.45811103 -0.96732465 -2.2675422 -388.85607 0 1566400 -388.85607 -388.85607 -0.17689026 -0.25140969 0.031993753 -0.31125483 -388.85607 0 1566500 -388.85607 -388.85607 -0.19288966 -0.052427511 -0.5458113 0.019569848 -388.85607 0 1566600 -388.85607 -388.85607 0.013414371 0.028983944 0.013220006 -0.0019608365 -388.85607 0 1566700 -388.85607 -388.85607 -0.00022002498 -0.00021579833 -0.00015039225 -0.00029388437 -388.85607 0 1566800 -388.85607 -388.85607 0.00028145933 0.00026311838 0.00029576973 0.00028548987 -388.85607 0 1566900 -388.85607 -388.85607 -5.4426841e-08 -1.8004116e-07 -4.8480671e-08 6.5241307e-08 -388.85607 0 1567000 -388.85607 -388.85607 -1.3153212e-07 -2.1543536e-07 -3.9334477e-08 -1.3982654e-07 -388.85607 0 1567008 -388.85607 -388.85607 -1.3162502e-07 -1.6345229e-07 -1.1537375e-07 -1.1604901e-07 -388.85607 0 Loop time of 0.716493 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.849003832 -388.856069822 -388.856069822 Force two-norm initial, final = 0.709527 2.77398e-10 Force max component initial, final = 0.594664 1.94719e-10 Final line search alpha, max atom move = 1 1.94719e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58997 | 0.58997 | 0.58997 | 0.0 | 82.34 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 4.94 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 3.24 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.13 Other | | 0.06672 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567008 -388.94494 -388.94494 -385.30882 -373.42268 -174.37039 -608.1334 -388.94494 0 1567100 -388.95522 -388.95522 -38.640369 -58.369637 -18.160791 -39.390678 -388.95522 0 1567200 -388.95536 -388.95536 -0.43712463 0.15905897 -0.23189483 -1.238538 -388.95536 0 1567300 -388.95536 -388.95536 -0.089702976 -0.2450499 0.38566028 -0.4097193 -388.95536 0 1567400 -388.95536 -388.95536 -0.36155883 0.088388616 -0.10797272 -1.0650924 -388.95536 0 1567500 -388.95536 -388.95536 0.021301311 0.022729118 0.020699295 0.02047552 -388.95536 0 1567536 -388.95536 -388.95536 -0.0078666124 -0.010123734 -0.0087053248 -0.0047707784 -388.95536 0 Loop time of 0.354886 on 1 procs for 528 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 = -388.944942864 -388.955363964 -388.955363964 Force two-norm initial, final = 0.915261 1.73016e-05 Force max component initial, final = 0.724438 1.20496e-05 Final line search alpha, max atom move = 1 1.20496e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27052 | 0.27052 | 0.27052 | 0.0 | 76.23 Neigh | 0.041402 | 0.041402 | 0.041402 | 0.0 | 11.67 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 3.48 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03013 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567536 -389.06271 -389.06271 -433.03382 -289.87978 -123.54515 -885.67652 -389.06271 0 1567600 -389.07447 -389.07447 -45.991106 -111.09729 -70.875825 43.999802 -389.07447 0 1567700 -389.07493 -389.07493 -4.4883026 -4.1954954 -5.3155819 -3.9538305 -389.07493 0 1567800 -389.07493 -389.07493 -0.61592146 -0.43434463 -0.59305328 -0.82036645 -389.07493 0 1567900 -389.07493 -389.07493 0.34133805 0.42007642 0.072068622 0.53186911 -389.07493 0 1568000 -389.07493 -389.07493 -0.17468191 -0.084644528 -0.18194761 -0.25745359 -389.07493 0 1568100 -389.07493 -389.07493 -0.026239941 -0.0079664827 -0.078231909 0.007478569 -389.07493 0 1568200 -389.07493 -389.07493 -0.15805584 -0.31422337 -0.094962087 -0.064982069 -389.07493 0 1568300 -389.07493 -389.07493 0.033516437 0.029550269 0.030575048 0.040423996 -389.07493 0 1568400 -389.07493 -389.07493 0.0064079629 0.0071258745 0.0067358147 0.0053621996 -389.07493 0 1568500 -389.07493 -389.07493 7.4247953e-05 8.6152643e-05 8.1538094e-05 5.5053124e-05 -389.07493 0 1568600 -389.07493 -389.07493 4.1719553e-06 4.2897675e-06 4.1597698e-06 4.0663285e-06 -389.07493 0 1568700 -389.07493 -389.07493 -7.156039e-09 -3.4535638e-09 -1.8156637e-08 1.4208417e-10 -389.07493 0 1568800 -389.07493 -389.07493 -1.9583955e-09 1.7283873e-08 1.4158439e-08 -3.7317499e-08 -389.07493 0 1568895 -389.07493 -389.07493 1.5799304e-08 1.320124e-08 1.6810949e-08 1.7385723e-08 -389.07493 0 Loop time of 0.825241 on 1 procs for 1359 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 = -389.062707896 -389.074934138 -389.074934138 Force two-norm initial, final = 1.15964 3.30487e-11 Force max component initial, final = 1.05401 2.06934e-11 Final line search alpha, max atom move = 1 2.06934e-11 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68704 | 0.68704 | 0.68704 | 0.0 | 83.25 Neigh | 0.032636 | 0.032636 | 0.032636 | 0.0 | 3.95 Comm | 0.026574 | 0.026574 | 0.026574 | 0.0 | 3.22 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.13 Other | | 0.07773 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14385 ave 14385 max 14385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14385 Ave neighs/atom = 124.009 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568895 -389.1904 -389.1904 -354.65376 -147.39987 -134.53277 -782.02865 -389.1904 0 1568900 -389.19602 -389.19602 -109.88412 -376.25151 -459.77328 506.37244 -389.19602 0 1569000 -389.19936 -389.19936 26.400722 41.960705 -5.9027356 43.144198 -389.19936 0 1569100 -389.19944 -389.19944 0.56710719 0.60086398 0.51807952 0.58237806 -389.19944 0 1569200 -389.19944 -389.19944 0.64780892 0.40264947 0.8885859 0.65219138 -389.19944 0 1569300 -389.19944 -389.19944 -0.0072078975 -0.0091007775 -0.010046761 -0.0024761536 -389.19944 0 1569400 -389.19944 -389.19944 -0.0021704049 -0.00075176705 -0.003575828 -0.0021836197 -389.19944 0 1569500 -389.19944 -389.19944 -0.00010580732 -0.00037008945 0.0011920408 -0.0011393733 -389.19944 0 Loop time of 0.387495 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190399112 -389.199441083 -389.199441083 Force two-norm initial, final = 1.00612 2.04447e-06 Force max component initial, final = 0.92985 1.41659e-06 Final line search alpha, max atom move = 1 1.41659e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30789 | 0.30789 | 0.30789 | 0.0 | 79.46 Neigh | 0.031055 | 0.031055 | 0.031055 | 0.0 | 8.01 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 3.37 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.03487 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569500 -389.30853 -389.30853 -261.34646 -71.824889 -82.131738 -630.08277 -389.30853 0 1569600 -389.31499 -389.31499 -11.999867 -22.80955 -6.5825932 -6.6074571 -389.31499 0 1569700 -389.31505 -389.31505 2.0685651 2.3183379 5.2151255 -1.3277679 -389.31505 0 1569800 -389.31505 -389.31505 1.8627373 1.4009151 0.64232061 3.5449761 -389.31505 0 1569900 -389.31505 -389.31505 2.1067867 3.2673427 0.92116445 2.131853 -389.31505 0 1570000 -389.31506 -389.31506 0.4995823 -0.091560991 1.3064058 0.28390204 -389.31506 0 1570100 -389.31506 -389.31506 0.45448917 0.33986418 0.92190187 0.10170146 -389.31506 0 1570200 -389.31506 -389.31506 0.37200191 -0.070075654 0.32785426 0.85822713 -389.31506 0 1570284 -389.31506 -389.31506 -0.0018236979 4.3625994e-05 -0.0023147661 -0.0031999535 -389.31506 0 Loop time of 0.476836 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308530125 -389.315056469 -389.315056469 Force two-norm initial, final = 0.807951 9.81685e-06 Force max component initial, final = 0.748741 3.8033e-06 Final line search alpha, max atom move = 1 3.8033e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39408 | 0.39408 | 0.39408 | 0.0 | 82.64 Neigh | 0.023047 | 0.023047 | 0.023047 | 0.0 | 4.83 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 3.20 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.12 Other | | 0.04375 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1570284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570284 -389.40849 -389.40849 -224.10167 -79.641027 -91.965119 -500.69887 -389.40849 0 1570300 -389.41262 -389.41262 -211.15742 -197.997 -221.88724 -213.58801 -389.41262 0 1570400 -389.41321 -389.41321 8.4029421 5.8791324 11.384534 7.9451596 -389.41321 0 1570500 -389.41322 -389.41322 8.2095196 9.3285003 5.4856411 9.8144175 -389.41322 0 1570600 -389.41322 -389.41322 0.23265538 0.4782341 0.080409669 0.13932237 -389.41322 0 1570700 -389.41323 -389.41323 0.24612618 0.35216769 0.12764679 0.25856407 -389.41323 0 1570800 -389.41323 -389.41323 0.20558161 0.29818851 0.093266453 0.22528986 -389.41323 0 1570900 -389.41323 -389.41323 0.12485719 0.16930825 0.1380873 0.067176028 -389.41323 0 1571000 -389.41323 -389.41323 -0.083671688 0.027069422 0.17111601 -0.4492005 -389.41323 0 1571100 -389.41323 -389.41323 0.0052531995 0.0050145376 0.010051265 0.00069379636 -389.41323 0 1571200 -389.41323 -389.41323 -5.7745003e-06 -5.9588111e-06 -5.1697862e-06 -6.1949037e-06 -389.41323 0 1571300 -389.41323 -389.41323 7.6087472e-07 6.1770652e-07 7.2020439e-07 9.4471325e-07 -389.41323 0 1571400 -389.41323 -389.41323 -4.0738365e-09 -2.2000933e-08 2.2033515e-08 -1.2254092e-08 -389.41323 0 1571457 -389.41323 -389.41323 -1.7683643e-09 -3.6580959e-09 -3.1784035e-09 1.5314064e-09 -389.41323 0 Loop time of 0.70936 on 1 procs for 1173 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 = -389.408490097 -389.413225167 -389.413225167 Force two-norm initial, final = 0.655866 7.62073e-12 Force max component initial, final = 0.594746 4.34288e-12 Final line search alpha, max atom move = 1 4.34288e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59191 | 0.59191 | 0.59191 | 0.0 | 83.44 Neigh | 0.023578 | 0.023578 | 0.023578 | 0.0 | 3.32 Comm | 0.022207 | 0.022207 | 0.022207 | 0.0 | 3.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.13 Other | | 0.07056 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1571457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571457 -389.48692 -389.48692 -126.943 -3.122104 -82.648441 -295.05845 -389.48692 0 1571500 -389.48921 -389.48921 15.239445 51.221107 27.396709 -32.89948 -389.48921 0 1571600 -389.48928 -389.48928 1.3866417 1.8730121 0.15223922 2.1346737 -389.48928 0 1571700 -389.48928 -389.48928 0.55276126 0.34088999 0.54924159 0.7681522 -389.48928 0 1571800 -389.48928 -389.48928 0.96694724 0.76210011 1.5183912 0.62035039 -389.48928 0 1571900 -389.48928 -389.48928 -0.15867984 -0.25866039 -0.095090542 -0.12228858 -389.48928 0 1572000 -389.48928 -389.48928 0.0039606413 0.003053712 0.0044086587 0.0044195533 -389.48928 0 1572100 -389.48928 -389.48928 2.8458701e-07 4.7188785e-06 -3.0091695e-07 -3.5642005e-06 -389.48928 0 1572200 -389.48928 -389.48928 -1.682372e-07 -1.6172438e-07 -1.7418616e-07 -1.6880105e-07 -389.48928 0 1572300 -389.48928 -389.48928 3.2827158e-08 3.130106e-08 3.4865896e-08 3.2314517e-08 -389.48928 0 1572400 -389.48928 -389.48928 2.090709e-08 9.8164032e-09 2.2541937e-08 3.036293e-08 -389.48928 0 1572453 -389.48928 -389.48928 8.0723758e-09 8.6776652e-09 7.8207008e-09 7.7187616e-09 -389.48928 0 Loop time of 0.604491 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486921207 -389.489280317 -389.489280317 Force two-norm initial, final = 0.402004 1.69964e-11 Force max component initial, final = 0.35035 1.02997e-11 Final line search alpha, max atom move = 1 1.02997e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50469 | 0.50469 | 0.50469 | 0.0 | 83.49 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 3.85 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 3.16 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.13 Other | | 0.05645 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1572453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572453 -389.53469 -389.53469 -58.352964 71.169062 -16.342802 -229.88515 -389.53469 0 1572500 -389.53549 -389.53549 -4.4021282 -14.477473 -11.511031 12.782119 -389.53549 0 1572600 -389.53551 -389.53551 -2.1329793 -1.2426265 -1.0855724 -4.0707389 -389.53551 0 1572700 -389.53551 -389.53551 -0.034549472 0.014565938 -0.077720623 -0.040493731 -389.53551 0 1572800 -389.53551 -389.53551 -0.036293815 0.018638124 -0.0052635989 -0.12225597 -389.53551 0 1572900 -389.53551 -389.53551 0.00016440379 -0.0039251982 0.0085145856 -0.004096176 -389.53551 0 1573000 -389.53551 -389.53551 0.0003006005 0.00034365766 0.00028803662 0.00027010722 -389.53551 0 1573100 -389.53551 -389.53551 1.3914338e-06 1.6954781e-05 -1.4701631e-05 1.921151e-06 -389.53551 0 1573200 -389.53551 -389.53551 2.3920079e-07 2.0671005e-07 2.6311948e-07 2.4777285e-07 -389.53551 0 1573300 -389.53551 -389.53551 7.5573104e-09 7.1543303e-09 1.0881761e-08 4.63584e-09 -389.53551 0 1573322 -389.53551 -389.53551 1.7741187e-08 -3.8996584e-09 -2.4749109e-09 5.9598129e-08 -389.53551 0 Loop time of 0.517046 on 1 procs for 869 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 = -389.534690104 -389.535513281 -389.535513281 Force two-norm initial, final = 0.300805 7.58181e-11 Force max component initial, final = 0.272902 7.07627e-11 Final line search alpha, max atom move = 1 7.07627e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43597 | 0.43597 | 0.43597 | 0.0 | 84.32 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 2.99 Comm | 0.01618 | 0.01618 | 0.01618 | 0.0 | 3.13 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.13 Other | | 0.04865 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1573322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573322 -389.54719 -389.54719 33.176478 79.323931 44.99573 -24.790226 -389.54719 0 1573400 -389.54721 -389.54721 0.1212425 0.11153049 0.12612499 0.12607203 -389.54721 0 1573500 -389.54721 -389.54721 -0.0013958181 -0.0079643765 0.0064827109 -0.0027057886 -389.54721 0 1573600 -389.54721 -389.54721 1.8587447e-06 8.1858799e-06 7.0106804e-06 -9.6203262e-06 -389.54721 0 1573627 -389.54721 -389.54721 1.338574e-05 8.4147216e-07 1.7877466e-05 2.1438282e-05 -389.54721 0 Loop time of 0.17842 on 1 procs for 305 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 = -389.547194685 -389.547209895 -389.547209895 Force two-norm initial, final = 0.112859 1.18403e-07 Force max component initial, final = 0.0941588 3.17115e-08 Final line search alpha, max atom move = 1 3.17115e-08 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15446 | 0.15446 | 0.15446 | 0.0 | 86.57 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.65 Comm | 0.0053546 | 0.0053546 | 0.0053546 | 0.0 | 3.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.12 Other | | 0.01718 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1573627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573627 -389.52798 -389.52798 88.918831 44.424592 68.955477 153.37642 -389.52798 0 1573700 -389.52852 -389.52852 -0.23904332 0.0059409933 -0.58968338 -0.13338759 -389.52852 0 1573800 -389.52853 -389.52853 -0.31507061 -0.30868398 -0.43378794 -0.2027399 -389.52853 0 1573900 -389.52853 -389.52853 -0.049447247 -0.0024661514 -0.032718685 -0.11315691 -389.52853 0 1574000 -389.52853 -389.52853 -0.17671764 -0.23841152 -0.14645051 -0.1452909 -389.52853 0 1574100 -389.52853 -389.52853 0.0030549375 0.0024370566 0.0037302191 0.0029975368 -389.52853 0 1574200 -389.52853 -389.52853 -9.8510745e-06 -1.0010946e-05 -1.0177877e-05 -9.3644003e-06 -389.52853 0 1574300 -389.52853 -389.52853 5.9152675e-09 2.7024836e-08 -1.1608139e-07 1.0680236e-07 -389.52853 0 1574400 -389.52853 -389.52853 6.5710418e-09 9.8553412e-09 1.0123045e-08 -2.6526051e-10 -389.52853 0 1574449 -389.52853 -389.52853 -9.2790915e-10 -4.9997179e-09 -9.7768765e-09 1.1992867e-08 -389.52853 0 Loop time of 0.490911 on 1 procs for 822 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 = -389.527982047 -389.528525287 -389.528525287 Force two-norm initial, final = 0.223092 2.05783e-11 Force max component initial, final = 0.182067 1.42361e-11 Final line search alpha, max atom move = 1 1.42361e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41771 | 0.41771 | 0.41771 | 0.0 | 85.09 Neigh | 0.010067 | 0.010067 | 0.010067 | 0.0 | 2.05 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 3.13 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04702 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1574449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574449 -389.48586 -389.48586 82.880711 3.6724577 66.925935 178.04374 -389.48586 0 1574500 -389.4868 -389.4868 9.6900668 14.568925 -4.7098473 19.211123 -389.4868 0 1574600 -389.4868 -389.4868 -1.0155498 -2.1546967 0.12423598 -1.0161885 -389.4868 0 1574700 -389.48681 -389.48681 -1.9368233 -2.1488166 -2.5721626 -1.0894908 -389.48681 0 1574800 -389.48681 -389.48681 -0.7239783 -0.75858686 -0.85487014 -0.55847791 -389.48681 0 1574900 -389.48681 -389.48681 0.0088587998 0.0062369509 0.012092533 0.0082469155 -389.48681 0 1575000 -389.48681 -389.48681 0.0072197858 0.0080960787 0.010944511 0.0026187675 -389.48681 0 1575100 -389.48681 -389.48681 3.0401268e-05 -1.2765873e-05 7.1307815e-05 3.2661861e-05 -389.48681 0 1575200 -389.48681 -389.48681 4.8069185e-08 9.1031877e-06 -7.5820462e-06 -1.3769339e-06 -389.48681 0 1575300 -389.48681 -389.48681 7.2217978e-08 8.6115329e-08 6.3616963e-08 6.6921642e-08 -389.48681 0 1575328 -389.48681 -389.48681 1.2183887e-08 1.6320308e-08 1.1151116e-08 9.0802349e-09 -389.48681 0 Loop time of 0.52494 on 1 procs for 879 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 = -389.485857662 -389.486807034 -389.486807034 Force two-norm initial, final = 0.255554 3.10249e-11 Force max component initial, final = 0.211376 1.93794e-11 Final line search alpha, max atom move = 1 1.93794e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4477 | 0.4477 | 0.4477 | 0.0 | 85.28 Neigh | 0.0096936 | 0.0096936 | 0.0096936 | 0.0 | 1.85 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 3.11 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.13 Other | | 0.05037 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1575328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575328 -389.42912 -389.42912 108.50777 -36.076637 79.938643 281.66132 -389.42912 0 1575400 -389.43058 -389.43058 -4.5367362 -1.6921086 -5.9581293 -5.9599708 -389.43058 0 1575500 -389.43059 -389.43059 -0.39595434 -0.065175389 -0.97516334 -0.14752429 -389.43059 0 1575600 -389.43059 -389.43059 -0.23111889 -0.43204968 -0.32432462 0.063017637 -389.43059 0 1575700 -389.43059 -389.43059 0.34235926 0.26925495 0.43603672 0.32178611 -389.43059 0 1575800 -389.43059 -389.43059 -2.3718559e-05 0.017005294 0.013608302 -0.030684752 -389.43059 0 1575900 -389.43059 -389.43059 0.013052178 0.013467209 0.012814909 0.012874416 -389.43059 0 1576000 -389.43059 -389.43059 0.029321293 0.025188881 0.011423594 0.051351403 -389.43059 0 1576100 -389.43059 -389.43059 -0.00013393129 0.0011674025 -0.0028770428 0.0013078464 -389.43059 0 1576144 -389.43059 -389.43059 0.00011673656 0.00014851901 0.00012371832 7.7972358e-05 -389.43059 0 Loop time of 0.490432 on 1 procs for 816 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 = -389.429118102 -389.43059239 -389.43059239 Force two-norm initial, final = 0.378228 3.73668e-07 Force max component initial, final = 0.334433 1.76395e-07 Final line search alpha, max atom move = 1 1.76395e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41133 | 0.41133 | 0.41133 | 0.0 | 83.87 Neigh | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.45 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 3.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.12 Other | | 0.04589 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1576144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576144 -389.36682 -389.36682 104.90615 -70.126863 66.320033 318.52527 -389.36682 0 1576200 -389.36837 -389.36837 10.748192 22.120216 7.9145973 2.2097616 -389.36837 0 1576300 -389.36839 -389.36839 -5.0520851 -4.6827408 -5.524939 -4.9485755 -389.36839 0 1576400 -389.3684 -389.3684 -0.28428805 -0.27689889 -0.35769589 -0.21826936 -389.3684 0 1576500 -389.3684 -389.3684 0.63025489 1.4470971 0.69978332 -0.2561158 -389.3684 0 1576600 -389.3684 -389.3684 -0.0074421087 -0.011798347 0.0016924894 -0.012220468 -389.3684 0 1576700 -389.3684 -389.3684 -7.0444053e-06 4.8463522e-06 -2.9569972e-05 3.5904039e-06 -389.3684 0 1576800 -389.3684 -389.3684 -1.8541022e-06 1.0801392e-06 -1.899889e-05 1.2356445e-05 -389.3684 0 1576820 -389.3684 -389.3684 -7.6037698e-08 -1.4783594e-07 -1.7346924e-06 1.6544152e-06 -389.3684 0 Loop time of 0.410251 on 1 procs for 676 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 = -389.366815088 -389.368395778 -389.368395778 Force two-norm initial, final = 0.420708 3.2106e-09 Force max component initial, final = 0.378264 2.06039e-09 Final line search alpha, max atom move = 1 2.06039e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33861 | 0.33861 | 0.33861 | 0.0 | 82.54 Neigh | 0.020794 | 0.020794 | 0.020794 | 0.0 | 5.07 Comm | 0.013042 | 0.013042 | 0.013042 | 0.0 | 3.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.03718 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576820 -389.42749 -389.42749 -73.657399 -12.962673 49.737159 -257.74668 -389.42749 0 1576900 -389.42872 -389.42872 -1.0396451 -0.62417598 -1.8714736 -0.62328564 -389.42872 0 1577000 -389.42873 -389.42873 0.37513469 3.6097946 -2.4866537 0.0022631245 -389.42873 0 1577100 -389.42873 -389.42873 0.30208367 0.30611695 0.54499814 0.055135904 -389.42873 0 1577200 -389.42873 -389.42873 -0.00036085637 -2.3380179e-05 -0.00018670138 -0.00087248754 -389.42873 0 1577300 -389.42873 -389.42873 6.4769364e-05 5.8607758e-05 7.0159916e-05 6.5540418e-05 -389.42873 0 1577400 -389.42873 -389.42873 3.182317e-06 -4.6277137e-06 7.9282567e-06 6.2464081e-06 -389.42873 0 1577500 -389.42873 -389.42873 -1.0608649e-08 -1.3342685e-08 1.3582346e-08 -3.2065608e-08 -389.42873 0 1577537 -389.42873 -389.42873 1.2281229e-08 -8.7708102e-09 -1.2664007e-08 5.8278505e-08 -389.42873 0 Loop time of 0.446401 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 = -389.427494641 -389.428733729 -389.428733729 Force two-norm initial, final = 0.334679 7.24802e-11 Force max component initial, final = 0.306136 6.92311e-11 Final line search alpha, max atom move = 1 6.92311e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37142 | 0.37142 | 0.37142 | 0.0 | 83.20 Neigh | 0.018376 | 0.018376 | 0.018376 | 0.0 | 4.12 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04168 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577537 -389.37274 -389.37274 38.94078 -145.87487 32.599666 230.09755 -389.37274 0 1577600 -389.37355 -389.37355 -0.26083889 10.585996 5.1873709 -16.555884 -389.37355 0 1577700 -389.37356 -389.37356 -0.25997717 -2.6524842 2.5482458 -0.67569307 -389.37356 0 1577800 -389.37356 -389.37356 0.058096309 0.026019841 0.080623988 0.067645099 -389.37356 0 1577900 -389.37356 -389.37356 0.024521187 0.054561817 -0.00087536311 0.019877108 -389.37356 0 1578000 -389.37356 -389.37356 -5.180107e-05 -8.9455236e-05 -2.8470789e-05 -3.7477184e-05 -389.37356 0 1578100 -389.37356 -389.37356 -3.2904695e-08 1.2704927e-07 8.1880962e-08 -3.0764431e-07 -389.37356 0 1578200 -389.37356 -389.37356 3.9730563e-08 4.6516468e-08 4.2830364e-08 2.9844857e-08 -389.37356 0 1578232 -389.37356 -389.37356 1.345677e-09 8.0793318e-10 -1.5577397e-09 4.7868375e-09 -389.37356 0 Loop time of 0.43855 on 1 procs for 695 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 = -389.372738314 -389.373561304 -389.373561304 Force two-norm initial, final = 0.341457 6.73227e-12 Force max component initial, final = 0.273259 5.68366e-12 Final line search alpha, max atom move = 1 5.68366e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36173 | 0.36173 | 0.36173 | 0.0 | 82.48 Neigh | 0.021381 | 0.021381 | 0.021381 | 0.0 | 4.88 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 3.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.12 Other | | 0.0406 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1578232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578232 -389.32261 -389.32261 40.31547 -119.74738 27.749673 212.94412 -389.32261 0 1578300 -389.32322 -389.32322 -1.1684394 0.91259835 -1.0771851 -3.3407314 -389.32322 0 1578400 -389.32323 -389.32323 -1.1864022 -1.9169448 -0.74262917 -0.89963267 -389.32323 0 1578500 -389.32323 -389.32323 -0.19276299 -0.25326417 -0.5459933 0.22096849 -389.32323 0 1578600 -389.32323 -389.32323 -0.09047268 -0.50108761 0.2050721 0.02459747 -389.32323 0 1578700 -389.32323 -389.32323 0.042417378 0.040151459 0.052007606 0.03509307 -389.32323 0 1578771 -389.32323 -389.32323 -0.00023900379 0.0044662498 -0.0070545392 0.001871278 -389.32323 0 Loop time of 0.332625 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322607896 -389.323231331 -389.323231331 Force two-norm initial, final = 0.304904 1.02557e-05 Force max component initial, final = 0.252907 8.37926e-06 Final line search alpha, max atom move = 1 8.37926e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27332 | 0.27332 | 0.27332 | 0.0 | 82.17 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 5.38 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 3.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.13 Other | | 0.03031 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1578771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578771 -389.28136 -389.28136 96.97542 14.978096 38.021825 237.92634 -389.28136 0 1578800 -389.28197 -389.28197 18.869559 24.70745 15.903836 15.997392 -389.28197 0 1578900 -389.28201 -389.28201 4.834781 1.1420307 9.3195626 4.0427498 -389.28201 0 1579000 -389.28201 -389.28201 -0.3421871 -0.20052886 -0.45066928 -0.37536317 -389.28201 0 1579100 -389.28201 -389.28201 -0.28781348 -0.13512252 -0.41026245 -0.31805548 -389.28201 0 1579200 -389.28201 -389.28201 -0.00087239048 0.0013075481 0.00067140113 -0.0045961207 -389.28201 0 1579300 -389.28201 -389.28201 -0.0015469538 -0.00075076691 -0.002834324 -0.0010557704 -389.28201 0 1579400 -389.28201 -389.28201 -1.530663e-06 1.2117942e-06 1.6787232e-07 -5.9716555e-06 -389.28201 0 1579500 -389.28201 -389.28201 -3.5676487e-08 1.1436918e-07 -3.5609751e-08 -1.8578889e-07 -389.28201 0 1579600 -389.28201 -389.28201 8.3898342e-09 -6.8187245e-08 1.1941802e-07 -2.6061274e-08 -389.28201 0 1579700 -389.28201 -389.28201 5.561036e-10 6.4866471e-10 3.6203564e-10 6.5761046e-10 -389.28201 0 1579752 -389.28201 -389.28201 5.5356756e-10 2.0595961e-10 -2.1331948e-11 1.476075e-09 -389.28201 0 Loop time of 0.581202 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281355796 -389.282012133 -389.282012133 Force two-norm initial, final = 0.299699 3.00518e-12 Force max component initial, final = 0.282598 1.7531e-12 Final line search alpha, max atom move = 1 1.7531e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49574 | 0.49574 | 0.49574 | 0.0 | 85.30 Neigh | 0.012011 | 0.012011 | 0.012011 | 0.0 | 2.07 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 3.06 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.05475 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 41 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 : 1579752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579752 -389.25182 -389.25182 89.207289 36.96569 21.834333 208.82184 -389.25182 0 1579800 -389.25223 -389.25223 -27.079038 -50.074341 -9.5660748 -21.596698 -389.25223 0 1579900 -389.25226 -389.25226 0.67339145 0.83274103 0.51197477 0.67545856 -389.25226 0 1580000 -389.25226 -389.25226 0.040712621 -0.34259861 -0.00064288829 0.46537936 -389.25226 0 1580100 -389.25226 -389.25226 0.046013788 0.065752498 0.044617919 0.027670947 -389.25226 0 1580200 -389.25226 -389.25226 0.0027937963 -0.013487493 0.010016585 0.011852297 -389.25226 0 1580300 -389.25226 -389.25226 2.3211935e-06 4.0727899e-05 -2.0857108e-05 -1.2907211e-05 -389.25226 0 1580400 -389.25226 -389.25226 -6.5846203e-06 -7.7824732e-06 -6.496286e-06 -5.4751017e-06 -389.25226 0 1580442 -389.25226 -389.25226 -4.343026e-09 1.1165967e-07 2.3475082e-08 -1.4816383e-07 -389.25226 0 Loop time of 0.418182 on 1 procs for 690 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 = -389.25182463 -389.252260517 -389.252260517 Force two-norm initial, final = 0.262419 1.31786e-09 Force max component initial, final = 0.248066 3.43836e-10 Final line search alpha, max atom move = 1 3.43836e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3529 | 0.3529 | 0.3529 | 0.0 | 84.39 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.96 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 3.10 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.03931 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1580442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580442 -389.23162 -389.23162 96.794817 109.70267 10.494063 170.18772 -389.23162 0 1580500 -389.23187 -389.23187 2.48712 0.81288428 3.8132594 2.8352163 -389.23187 0 1580600 -389.23188 -389.23188 -0.93690988 -0.37245756 -1.8968723 -0.54139983 -389.23188 0 1580700 -389.23188 -389.23188 -0.020051863 -0.015000157 -0.020622973 -0.024532457 -389.23188 0 1580800 -389.23188 -389.23188 -0.00016885815 -0.00014431521 0.00042314649 -0.00078540574 -389.23188 0 1580900 -389.23188 -389.23188 2.5557137e-05 5.2423535e-05 3.6543765e-06 2.05935e-05 -389.23188 0 1580942 -389.23188 -389.23188 -6.5617402e-08 8.8764079e-08 -2.6209497e-08 -2.5940679e-07 -389.23188 0 Loop time of 0.309833 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 = -389.231620262 -389.231878712 -389.231878712 Force two-norm initial, final = 0.245783 9.64174e-10 Force max component initial, final = 0.202196 3.08197e-10 Final line search alpha, max atom move = 1 3.08197e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25549 | 0.25549 | 0.25549 | 0.0 | 82.46 Neigh | 0.014516 | 0.014516 | 0.014516 | 0.0 | 4.69 Comm | 0.0099924 | 0.0099924 | 0.0099924 | 0.0 | 3.23 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.12 Other | | 0.02939 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1580942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580942 -389.22064 -389.22064 61.589501 53.602841 2.3069875 128.85868 -389.22064 0 1581000 -389.22073 -389.22073 1.3624565 8.246066 -6.4031158 2.2444194 -389.22073 0 1581100 -389.22073 -389.22073 -0.99184848 -0.48516696 -0.86833577 -1.6220427 -389.22073 0 1581200 -389.22073 -389.22073 -0.091747752 -0.75292938 0.23651012 0.241176 -389.22073 0 1581300 -389.22074 -389.22074 -0.032481085 0.12608627 -0.052442884 -0.17108664 -389.22074 0 1581400 -389.22074 -389.22074 0.001247665 -0.011624509 -0.0058472184 0.021214722 -389.22074 0 1581500 -389.22074 -389.22074 -0.00081562732 -0.013749163 -0.0082237658 0.019526047 -389.22074 0 1581600 -389.22074 -389.22074 -0.023858713 -0.023234753 -0.024107203 -0.024234183 -389.22074 0 1581700 -389.22074 -389.22074 -0.0026829169 -0.0034436326 -0.002953415 -0.0016517032 -389.22074 0 1581705 -389.22074 -389.22074 0.00062018746 -0.00082942084 -6.6534888e-06 0.0026966367 -389.22074 0 Loop time of 0.459361 on 1 procs for 763 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 = -389.220635445 -389.22073533 -389.22073533 Force two-norm initial, final = 0.167442 4.44163e-06 Force max component initial, final = 0.153114 3.20413e-06 Final line search alpha, max atom move = 1 3.20413e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39139 | 0.39139 | 0.39139 | 0.0 | 85.20 Neigh | 0.0096648 | 0.0096648 | 0.0096648 | 0.0 | 2.10 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 3.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.13 Other | | 0.04345 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1581705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581705 -389.21517 -389.21517 -19.477735 -107.60046 -23.905482 73.07274 -389.21517 0 1581800 -389.21522 -389.21522 -0.042645044 0.061110275 -0.047227652 -0.14181775 -389.21522 0 1581900 -389.21522 -389.21522 -0.10735289 -0.10704967 -0.11985031 -0.0951587 -389.21522 0 1582000 -389.21522 -389.21522 -0.086466863 -0.060287579 -0.083474752 -0.11563826 -389.21522 0 1582100 -389.21522 -389.21522 0.22691102 0.29152446 0.12477753 0.26443108 -389.21522 0 1582200 -389.21522 -389.21522 0.0079403912 -0.014847988 -0.0094092558 0.048078417 -389.21522 0 1582203 -389.21522 -389.21522 -0.0001814843 -0.012102928 0.016359937 -0.0048014616 -389.21522 0 Loop time of 0.302903 on 1 procs for 498 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 = -389.215170465 -389.21521778 -389.21521778 Force two-norm initial, final = 0.158077 4.8483e-05 Force max component initial, final = 0.127865 1.9441e-05 Final line search alpha, max atom move = 1 1.9441e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25845 | 0.25845 | 0.25845 | 0.0 | 85.32 Neigh | 0.0059273 | 0.0059273 | 0.0059273 | 0.0 | 1.96 Comm | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.13 Other | | 0.0287 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1582203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582203 -389.21989 -389.21989 -5.1982725 -61.936393 -17.09704 63.438616 -389.21989 0 1582300 -389.21996 -389.21996 0.4663374 2.573586 -1.3999747 0.22540088 -389.21996 0 1582400 -389.21996 -389.21996 0.35096072 -0.099991366 0.30467094 0.84820259 -389.21996 0 1582500 -389.21996 -389.21996 0.14563753 0.22653801 0.2144175 -0.0040429112 -389.21996 0 1582573 -389.21996 -389.21996 -0.00089720257 -0.00097500571 0.015596244 -0.017312846 -389.21996 0 Loop time of 0.228849 on 1 procs for 370 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219885775 -389.219964608 -389.219964608 Force two-norm initial, final = 0.112393 5.81528e-05 Force max component initial, final = 0.075385 2.05709e-05 Final line search alpha, max atom move = 1 2.05709e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19451 | 0.19451 | 0.19451 | 0.0 | 84.99 Neigh | 0.0053062 | 0.0053062 | 0.0053062 | 0.0 | 2.32 Comm | 0.0070469 | 0.0070469 | 0.0070469 | 0.0 | 3.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.13 Other | | 0.02164 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1582573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582573 -389.23437 -389.23437 -11.562192 -49.512261 -28.497803 43.323487 -389.23437 0 1582600 -389.23452 -389.23452 -1.3123196 -3.0687943 -1.4395542 0.57138962 -389.23452 0 1582700 -389.23452 -389.23452 0.48738404 0.09030731 0.46385956 0.90798526 -389.23452 0 1582800 -389.23452 -389.23452 0.30013496 0.76380345 0.01901013 0.11759128 -389.23452 0 1582900 -389.23452 -389.23452 0.073559183 -0.024543846 0.15984636 0.085375032 -389.23452 0 1583000 -389.23452 -389.23452 -0.027742104 -0.0080289701 -0.040008496 -0.035188846 -389.23452 0 1583042 -389.23452 -389.23452 0.001010652 0.00046630078 0.00049164021 0.0020740149 -389.23452 0 Loop time of 0.277027 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234368392 -389.23452021 -389.23452021 Force two-norm initial, final = 0.0992943 4.24451e-06 Force max component initial, final = 0.0588362 2.46433e-06 Final line search alpha, max atom move = 1 2.46433e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23709 | 0.23709 | 0.23709 | 0.0 | 85.58 Neigh | 0.0053604 | 0.0053604 | 0.0053604 | 0.0 | 1.93 Comm | 0.0083907 | 0.0083907 | 0.0083907 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.12 Other | | 0.02576 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583042 -389.26083 -389.26083 21.42116 30.689993 -26.643503 60.216991 -389.26083 0 1583100 -389.26101 -389.26101 -2.2310327 -2.3478122 -2.5668682 -1.7784177 -389.26101 0 1583200 -389.26101 -389.26101 -0.10681964 -0.16400699 -0.076143936 -0.080308002 -389.26101 0 1583300 -389.26101 -389.26101 -0.01239219 -0.014451826 0.042484282 -0.065209027 -389.26101 0 1583400 -389.26101 -389.26101 -0.087825394 -0.047106258 -0.088950272 -0.12741965 -389.26101 0 1583500 -389.26101 -389.26101 5.469898e-05 -0.00017713654 0.00049995308 -0.0001587196 -389.26101 0 1583589 -389.26101 -389.26101 8.0416404e-08 1.1702117e-07 -3.316026e-08 1.573883e-07 -389.26101 0 Loop time of 0.324611 on 1 procs for 547 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 = -389.260828498 -389.261011647 -389.261011647 Force two-norm initial, final = 0.102712 2.92924e-09 Force max component initial, final = 0.0715559 5.83436e-10 Final line search alpha, max atom move = 1 5.83436e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27805 | 0.27805 | 0.27805 | 0.0 | 85.66 Neigh | 0.0060129 | 0.0060129 | 0.0060129 | 0.0 | 1.85 Comm | 0.0097632 | 0.0097632 | 0.0097632 | 0.0 | 3.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.13 Other | | 0.03029 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1583589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583589 -389.29647 -389.29647 72.711208 124.13371 -10.296689 104.29661 -389.29647 0 1583600 -389.29667 -389.29667 -0.119992 1.3210726 -1.8553218 0.17427317 -389.29667 0 1583700 -389.29669 -389.29669 -1.3653572 -1.9176615 -2.6878268 0.50941678 -389.29669 0 1583800 -389.29669 -389.29669 0.020486397 0.18685703 0.130085 -0.25548284 -389.29669 0 1583900 -389.29669 -389.29669 0.025699019 0.030533421 -0.059740965 0.1063046 -389.29669 0 1584000 -389.29669 -389.29669 0.0028782531 0.006336689 0.0031365619 -0.00083849142 -389.29669 0 1584100 -389.29669 -389.29669 -0.00067548073 -0.0007218193 -0.0027986782 0.0014940553 -389.29669 0 1584200 -389.29669 -389.29669 0.0015506503 0.0029229554 0.0014144806 0.00031451503 -389.29669 0 1584300 -389.29669 -389.29669 -1.8773166e-06 -8.6716567e-05 9.7162897e-05 -1.6078281e-05 -389.29669 0 1584378 -389.29669 -389.29669 3.5428313e-06 4.4777885e-06 5.7846248e-06 3.6608065e-07 -389.29669 0 Loop time of 0.46883 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 = -389.296472988 -389.296692823 -389.296692823 Force two-norm initial, final = 0.201157 8.73108e-09 Force max component initial, final = 0.147512 6.87537e-09 Final line search alpha, max atom move = 1 6.87537e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40497 | 0.40497 | 0.40497 | 0.0 | 86.38 Neigh | 0.0047178 | 0.0047178 | 0.0047178 | 0.0 | 1.01 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.01 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Other | | 0.04428 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1584378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584378 -389.33639 -389.33639 29.293373 102.75927 -19.184126 4.3049728 -389.33639 0 1584400 -389.33668 -389.33668 -0.14446426 -0.82938695 3.2542788 -2.8582846 -389.33668 0 1584500 -389.33668 -389.33668 0.082410182 0.047902382 0.034301448 0.16502672 -389.33668 0 1584600 -389.33668 -389.33668 0.035038896 0.041980344 0.033388584 0.02974776 -389.33668 0 1584700 -389.33668 -389.33668 0.0033041861 0.0018586535 0.0011728653 0.0068810394 -389.33668 0 1584800 -389.33668 -389.33668 0.00068558575 0.00070188736 -0.00028122342 0.0016360933 -389.33668 0 1584863 -389.33668 -389.33668 -0.00011240348 -0.00022851895 -5.2193947e-05 -5.6497541e-05 -389.33668 0 Loop time of 0.282379 on 1 procs for 485 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 = -389.336392242 -389.336680678 -389.336680678 Force two-norm initial, final = 0.141781 2.9144e-07 Force max component initial, final = 0.122125 2.71566e-07 Final line search alpha, max atom move = 1 2.71566e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24625 | 0.24625 | 0.24625 | 0.0 | 87.20 Neigh | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.21 Comm | 0.0083365 | 0.0083365 | 0.0083365 | 0.0 | 2.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.13 Other | | 0.02674 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1584863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584863 -389.37463 -389.37463 -115.76422 -26.21549 -45.856349 -275.22081 -389.37463 0 1584900 -389.37565 -389.37565 -1.8129767 -0.79366335 0.17224222 -4.8175089 -389.37565 0 1585000 -389.37578 -389.37578 -19.520518 -22.929961 -14.059943 -21.571652 -389.37578 0 1585100 -389.37578 -389.37578 -0.23257437 -0.17940843 -0.62651013 0.10819545 -389.37578 0 1585200 -389.37578 -389.37578 -0.33575481 -0.17526828 -0.46760411 -0.36439205 -389.37578 0 1585300 -389.37578 -389.37578 -0.0026500975 -0.0035752139 -0.0022226362 -0.0021524422 -389.37578 0 1585400 -389.37578 -389.37578 0.00023305191 0.00047624854 -3.5657264e-05 0.00025856446 -389.37578 0 1585477 -389.37578 -389.37578 7.9800891e-06 6.289061e-06 1.0137798e-05 7.5134087e-06 -389.37578 0 Loop time of 0.380378 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374626379 -389.375784822 -389.375784822 Force two-norm initial, final = 0.345819 1.68034e-08 Force max component initial, final = 0.327097 1.20449e-08 Final line search alpha, max atom move = 1 1.20449e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31293 | 0.31293 | 0.31293 | 0.0 | 82.27 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 5.21 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 3.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.12 Other | | 0.03483 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1585477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585477 -389.41023 -389.41023 -122.96779 -47.472469 -45.621584 -275.8093 -389.41023 0 1585500 -389.41108 -389.41108 -59.513533 -69.656469 -74.433228 -34.450903 -389.41108 0 1585600 -389.41127 -389.41127 1.7697559 0.78796166 2.8897706 1.6315354 -389.41127 0 1585700 -389.41128 -389.41128 -0.0079189684 -0.031965926 -0.017180371 0.025389392 -389.41128 0 1585800 -389.41128 -389.41128 0.089648728 0.082566977 0.099590858 0.086788348 -389.41128 0 1585900 -389.41128 -389.41128 -7.9274621e-05 0.00065524772 -0.0014667373 0.00057366567 -389.41128 0 1586000 -389.41128 -389.41128 -5.6181688e-06 -5.9578859e-05 0.00012482691 -8.2102559e-05 -389.41128 0 1586046 -389.41128 -389.41128 -1.3241962e-06 2.3276711e-05 -1.6833241e-05 -1.0416059e-05 -389.41128 0 Loop time of 0.366829 on 1 procs for 569 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 = -389.41022605 -389.411276082 -389.411276082 Force two-norm initial, final = 0.347779 3.7886e-08 Force max component initial, final = 0.327722 2.76503e-08 Final line search alpha, max atom move = 1 2.76503e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29595 | 0.29595 | 0.29595 | 0.0 | 80.68 Neigh | 0.025506 | 0.025506 | 0.025506 | 0.0 | 6.95 Comm | 0.012012 | 0.012012 | 0.012012 | 0.0 | 3.27 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.12 Other | | 0.03282 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586046 -389.43464 -389.43464 -58.402079 -29.270509 -36.622387 -109.31334 -389.43464 0 1586100 -389.43493 -389.43493 -5.9218231 7.0369574 -9.5049771 -15.297449 -389.43493 0 1586200 -389.43493 -389.43493 -0.12149836 0.054193115 -0.053468046 -0.36522015 -389.43493 0 1586300 -389.43493 -389.43493 -0.0016404666 0.012936593 0.046131325 -0.063989317 -389.43493 0 1586400 -389.43493 -389.43493 -0.00076242301 -0.00068802078 -0.00097603284 -0.00062321539 -389.43493 0 1586440 -389.43493 -389.43493 0.00054580303 0.00051419108 0.00063670698 0.00048651103 -389.43493 0 Loop time of 0.252015 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434637452 -389.434934988 -389.434934988 Force two-norm initial, final = 0.150648 1.23765e-06 Force max component initial, final = 0.129859 7.56294e-07 Final line search alpha, max atom move = 1 7.56294e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20461 | 0.20461 | 0.20461 | 0.0 | 81.19 Neigh | 0.016273 | 0.016273 | 0.016273 | 0.0 | 6.46 Comm | 0.0080967 | 0.0080967 | 0.0080967 | 0.0 | 3.21 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.12 Other | | 0.02266 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1586440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586440 -389.44068 -389.44068 -50.328814 -46.773562 -43.34698 -60.865901 -389.44068 0 1586500 -389.44076 -389.44076 5.1440555 2.9702906 1.533734 10.928142 -389.44076 0 1586600 -389.44076 -389.44076 -0.0023534136 -0.0038506998 -0.0046922684 0.0014827275 -389.44076 0 1586700 -389.44076 -389.44076 0.00038098479 0.0060354034 0.00098400369 -0.0058764527 -389.44076 0 1586800 -389.44076 -389.44076 -7.6219459e-05 -5.6872281e-05 -7.8051679e-05 -9.3734416e-05 -389.44076 0 1586900 -389.44076 -389.44076 3.1636552e-08 -1.0719763e-05 7.3029034e-06 3.5117688e-06 -389.44076 0 1587000 -389.44076 -389.44076 5.4274509e-09 6.7284274e-10 -7.6763337e-08 9.2372846e-08 -389.44076 0 1587100 -389.44076 -389.44076 -2.0092672e-09 4.984597e-10 -1.9254725e-09 -4.6007889e-09 -389.44076 0 1587104 -389.44076 -389.44076 -3.0938197e-09 -3.2533391e-09 -4.0880712e-09 -1.940049e-09 -389.44076 0 Loop time of 0.413715 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440682544 -389.440761205 -389.440761205 Force two-norm initial, final = 0.10693 8.07276e-12 Force max component initial, final = 0.0722981 4.85546e-12 Final line search alpha, max atom move = 1 4.85546e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34957 | 0.34957 | 0.34957 | 0.0 | 84.50 Neigh | 0.012993 | 0.012993 | 0.012993 | 0.0 | 3.14 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.07 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.13 Other | | 0.03781 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1587104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587104 -389.42527 -389.42527 -97.582235 -113.30529 -42.036611 -137.40481 -389.42527 0 1587200 -389.42536 -389.42536 -1.0418733 -0.72694808 -1.6010607 -0.79761094 -389.42536 0 1587300 -389.42536 -389.42536 0.50138608 -0.044069795 0.76428828 0.78393977 -389.42536 0 1587400 -389.42536 -389.42536 0.17778328 -0.062226812 0.40466953 0.19090712 -389.42536 0 1587500 -389.42536 -389.42536 0.039970714 0.12637876 -0.00090376938 -0.0055628498 -389.42536 0 1587600 -389.42536 -389.42536 -0.0003809502 0.0029588264 -0.0003180952 -0.0037835818 -389.42536 0 1587700 -389.42536 -389.42536 -4.5526139e-06 2.8727464e-05 -1.0789206e-05 -3.15961e-05 -389.42536 0 1587800 -389.42536 -389.42536 -5.5783553e-07 9.7901942e-08 -3.325736e-07 -1.4388349e-06 -389.42536 0 1587812 -389.42536 -389.42536 -3.8165111e-06 1.2968456e-05 -1.2041149e-05 -1.237684e-05 -389.42536 0 Loop time of 0.426157 on 1 procs for 708 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 = -389.425265341 -389.425364959 -389.425364959 Force two-norm initial, final = 0.218079 2.57315e-08 Force max component initial, final = 0.163196 1.54015e-08 Final line search alpha, max atom move = 1 1.54015e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36471 | 0.36471 | 0.36471 | 0.0 | 85.58 Neigh | 0.0083847 | 0.0083847 | 0.0083847 | 0.0 | 1.97 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.13 Other | | 0.03956 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1587812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587812 -389.37982 -389.37982 15.402352 -34.998763 -2.7107354 83.916555 -389.37982 0 1587900 -389.38055 -389.38055 -0.19557303 0.93997534 -0.17626315 -1.3504313 -389.38055 0 1588000 -389.38055 -389.38055 0.024525272 -0.00098317353 -0.16177627 0.23633526 -389.38055 0 1588100 -389.38055 -389.38055 -0.0085102638 -0.078275989 -0.0057860265 0.058531224 -389.38055 0 1588200 -389.38055 -389.38055 0.01207054 0.045212336 -0.013887544 0.0048868287 -389.38055 0 1588300 -389.38055 -389.38055 6.455873e-05 0.00010884337 8.3870884e-05 9.6193179e-07 -389.38055 0 1588400 -389.38055 -389.38055 1.8130886e-07 2.3805595e-06 4.4663021e-07 -2.2832631e-06 -389.38055 0 1588493 -389.38055 -389.38055 -5.8509484e-07 -3.0090851e-07 -5.6424961e-07 -8.901264e-07 -389.38055 0 Loop time of 0.40584 on 1 procs for 681 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 = -389.379818693 -389.380548535 -389.380548535 Force two-norm initial, final = 0.154817 1.30601e-09 Force max component initial, final = 0.0996549 1.05702e-09 Final line search alpha, max atom move = 1 1.05702e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34909 | 0.34909 | 0.34909 | 0.0 | 86.02 Neigh | 0.0058184 | 0.0058184 | 0.0058184 | 0.0 | 1.43 Comm | 0.012427 | 0.012427 | 0.012427 | 0.0 | 3.06 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03786 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1588493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588493 -389.30474 -389.30474 187.77579 106.05561 53.529547 403.74221 -389.30474 0 1588500 -389.30712 -389.30712 -32.063597 -18.744671 -14.815013 -62.631106 -389.30712 0 1588600 -389.30786 -389.30786 -0.12685315 -0.43288629 -0.28671615 0.339043 -389.30786 0 1588700 -389.30787 -389.30787 0.17026005 0.2925051 0.20850972 0.00976533 -389.30787 0 1588800 -389.30787 -389.30787 -0.023995184 -0.041681344 -0.10560911 0.075304906 -389.30787 0 1588900 -389.30787 -389.30787 0.1738641 0.085408882 0.28059319 0.15559023 -389.30787 0 1589000 -389.30787 -389.30787 -0.048288753 -0.065436453 -0.068736592 -0.010693212 -389.30787 0 1589100 -389.30787 -389.30787 0.0097176092 0.020766157 0.027002261 -0.01861559 -389.30787 0 1589200 -389.30787 -389.30787 6.1405713e-05 0.00061468853 -0.0025944729 0.0021640015 -389.30787 0 1589300 -389.30787 -389.30787 0.00026478667 0.00028500306 0.0002628467 0.00024651026 -389.30787 0 1589400 -389.30787 -389.30787 -3.0839267e-07 -1.069799e-05 1.0664282e-05 -8.9147003e-07 -389.30787 0 1589500 -389.30787 -389.30787 -2.5425642e-08 -2.9007741e-08 -8.3390388e-09 -3.8930145e-08 -389.30787 0 1589600 -389.30787 -389.30787 -6.0411169e-10 -2.6820096e-09 -1.4593803e-09 2.3290548e-09 -389.30787 0 1589603 -389.30787 -389.30787 -1.4497774e-08 -1.7054089e-08 -1.5886024e-08 -1.055321e-08 -389.30787 0 Loop time of 0.67864 on 1 procs for 1110 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304737366 -389.30787356 -389.30787356 Force two-norm initial, final = 0.544234 3.165e-11 Force max component initial, final = 0.479475 2.026e-11 Final line search alpha, max atom move = 1 2.026e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57545 | 0.57545 | 0.57545 | 0.0 | 84.80 Neigh | 0.018796 | 0.018796 | 0.018796 | 0.0 | 2.77 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 3.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.12 Other | | 0.06251 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1589603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589603 -389.20926 -389.20926 300.06054 180.69459 82.2839 637.20314 -389.20926 0 1589700 -389.2151 -389.2151 8.1124464 9.9732133 13.042765 1.3213609 -389.2151 0 1589800 -389.21512 -389.21512 1.3250509 2.8941426 0.94968895 0.13132108 -389.21512 0 1589900 -389.21512 -389.21512 1.0062833 2.4487906 -0.53899071 1.10905 -389.21512 0 1590000 -389.21512 -389.21512 -0.0021990745 -0.10523284 0.1587861 -0.060150482 -389.21512 0 1590100 -389.21512 -389.21512 0.0022831797 0.0063350785 -0.0061538873 0.006668348 -389.21512 0 1590200 -389.21512 -389.21512 8.2369783e-06 2.7909546e-05 2.8998401e-05 -3.2197012e-05 -389.21512 0 1590226 -389.21512 -389.21512 0.00011195105 8.953865e-05 0.00010264855 0.00014366595 -389.21512 0 Loop time of 0.396904 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209262269 -389.215124699 -389.215124699 Force two-norm initial, final = 0.843435 2.51104e-07 Force max component initial, final = 0.756916 1.70645e-07 Final line search alpha, max atom move = 1 1.70645e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32266 | 0.32266 | 0.32266 | 0.0 | 81.30 Neigh | 0.025617 | 0.025617 | 0.025617 | 0.0 | 6.45 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 3.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.12 Other | | 0.03537 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 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 : 1590226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590226 -389.09971 -389.09971 319.66517 128.06681 66.701945 764.22675 -389.09971 0 1590300 -389.10734 -389.10734 -4.2196812 -1.0622447 -0.89476841 -10.702031 -389.10734 0 1590400 -389.10743 -389.10743 -0.57621905 5.0336617 -5.8008789 -0.96143998 -389.10743 0 1590500 -389.10745 -389.10745 -0.046209495 -0.67046624 1.5518968 -1.020059 -389.10745 0 1590600 -389.10745 -389.10745 -0.57006122 -0.61020575 -0.59971972 -0.50025819 -389.10745 0 1590700 -389.10745 -389.10745 0.0019912212 0.00011370442 0.0024549292 0.0034050301 -389.10745 0 1590719 -389.10745 -389.10745 0.00028158484 0.0001958253 -5.4353208e-05 0.00070328244 -389.10745 0 Loop time of 0.323529 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099707328 -389.107454031 -389.107454031 Force two-norm initial, final = 0.978133 2.98208e-06 Force max component initial, final = 0.908163 8.35608e-07 Final line search alpha, max atom move = 1 8.35608e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25562 | 0.25562 | 0.25562 | 0.0 | 79.01 Neigh | 0.028136 | 0.028136 | 0.028136 | 0.0 | 8.70 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.34 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.12 Other | | 0.02851 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14335 ave 14335 max 14335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14335 Ave neighs/atom = 123.578 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 : 1590719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590719 -388.98366 -388.98366 409.42613 207.22987 137.1183 883.93023 -388.98366 0 1590800 -388.99385 -388.99385 -61.259345 -60.355328 -77.29102 -46.131686 -388.99385 0 1590900 -388.99401 -388.99401 0.3545042 0.22817809 -0.17044934 1.0057838 -388.99401 0 1591000 -388.99401 -388.99401 -5.1552214 -5.7472057 -5.2013259 -4.5171324 -388.99401 0 1591100 -388.99401 -388.99401 0.00050502407 0.045023034 -0.065628429 0.022120467 -388.99401 0 1591200 -388.99401 -388.99401 -5.0629927e-05 7.0319796e-05 -5.2464912e-05 -0.00016974466 -388.99401 0 1591300 -388.99401 -388.99401 -8.5751809e-06 -7.013244e-05 0.00016952751 -0.00012512061 -388.99401 0 1591400 -388.99401 -388.99401 -7.3227582e-07 7.3756607e-07 -6.3365373e-07 -2.3007398e-06 -388.99401 0 1591500 -388.99401 -388.99401 5.2841816e-07 4.0439363e-07 8.205162e-07 3.6034465e-07 -388.99401 0 1591570 -388.99401 -388.99401 1.3101114e-09 -2.1258858e-09 1.2192106e-08 -6.1358861e-09 -388.99401 0 Loop time of 0.538738 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983663714 -388.994010723 -388.994010723 Force two-norm initial, final = 1.14508 2.05631e-11 Force max component initial, final = 1.05091 1.45039e-11 Final line search alpha, max atom move = 1 1.45039e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.438 | 0.438 | 0.438 | 0.0 | 81.30 Neigh | 0.034368 | 0.034368 | 0.034368 | 0.0 | 6.38 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 3.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.04822 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 1591570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591570 -388.87611 -388.87611 515.37377 334.44377 235.68983 975.98772 -388.87611 0 1591600 -388.8874 -388.8874 -43.690315 -104.88623 -138.28755 112.10284 -388.8874 0 1591700 -388.88861 -388.88861 -7.3393422 -9.2263907 -6.2833833 -6.5082525 -388.88861 0 1591800 -388.88865 -388.88865 -2.1070199 1.4047093 -1.1644296 -6.5613394 -388.88865 0 1591900 -388.88866 -388.88866 -0.45262151 -0.013272702 -0.36931272 -0.9752791 -388.88866 0 1592000 -388.88866 -388.88866 0.03726787 0.12299054 -0.01073418 -0.00045274755 -388.88866 0 1592100 -388.88866 -388.88866 0.00088277752 -0.0010726747 0.050168447 -0.04644744 -388.88866 0 1592184 -388.88866 -388.88866 1.583908e-05 8.3804339e-05 -7.5585391e-05 3.9298293e-05 -388.88866 0 Loop time of 0.412087 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.876109299 -388.888658258 -388.888658258 Force two-norm initial, final = 1.30813 2.14194e-07 Force max component initial, final = 1.16121 9.98031e-08 Final line search alpha, max atom move = 1 9.98031e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32025 | 0.32025 | 0.32025 | 0.0 | 77.71 Neigh | 0.040977 | 0.040977 | 0.040977 | 0.0 | 9.94 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 3.42 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.03615 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1592184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592184 -388.788 -388.788 427.98253 342.90107 136.25131 804.79521 -388.788 0 1592200 -388.79589 -388.79589 -401.2792 -454.85331 -528.58739 -220.39691 -388.79589 0 1592300 -388.79794 -388.79794 11.982157 -28.194776 52.224953 11.916293 -388.79794 0 1592400 -388.79798 -388.79798 0.2425659 0.86402625 -0.59865403 0.46232549 -388.79798 0 1592500 -388.79798 -388.79798 0.55206887 1.0566074 -0.70603336 1.3056325 -388.79798 0 1592600 -388.79798 -388.79798 -0.01435915 -0.0054178493 -0.052850056 0.015190454 -388.79798 0 1592700 -388.79798 -388.79798 0.0365756 0.11542316 0.018498133 -0.024194499 -388.79798 0 1592800 -388.79798 -388.79798 0.0038625174 -0.0077110934 0.0083190762 0.01097957 -388.79798 0 1592900 -388.79798 -388.79798 1.7114221e-05 -0.0001166277 0.00019422099 -2.6250626e-05 -388.79798 0 1592919 -388.79798 -388.79798 -8.3691233e-08 -6.2486025e-07 1.0045766e-06 -6.3079006e-07 -388.79798 0 Loop time of 0.460704 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.788004776 -388.797981696 -388.797981696 Force two-norm initial, final = 1.09819 2.56878e-08 Force max component initial, final = 0.958403 5.29117e-09 Final line search alpha, max atom move = 1 5.29117e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37553 | 0.37553 | 0.37553 | 0.0 | 81.51 Neigh | 0.028472 | 0.028472 | 0.028472 | 0.0 | 6.18 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 3.22 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.12 Other | | 0.04119 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592919 -388.71302 -388.71302 365.75299 290.65669 114.79398 691.8083 -388.71302 0 1593000 -388.72193 -388.72193 -27.050131 -46.521359 -20.647256 -13.981778 -388.72193 0 1593100 -388.72217 -388.72217 0.3831969 0.26793455 0.44404564 0.4376105 -388.72217 0 1593200 -388.72217 -388.72217 -1.200943 -0.4337334 -0.16623564 -3.0028601 -388.72217 0 1593300 -388.72217 -388.72217 0.26749385 0.27351514 0.29909048 0.22987594 -388.72217 0 1593400 -388.72217 -388.72217 0.0027222197 0.0013610571 0.0040802491 0.0027253529 -388.72217 0 1593500 -388.72217 -388.72217 5.8922746e-05 0.00027845896 0.00089627625 -0.00099796697 -388.72217 0 1593584 -388.72217 -388.72217 5.7541538e-05 5.8643888e-05 6.3133451e-05 5.0847276e-05 -388.72217 0 Loop time of 0.434502 on 1 procs for 665 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 = -388.713024173 -388.722170698 -388.722170698 Force two-norm initial, final = 0.942136 1.22317e-07 Force max component initial, final = 0.824519 7.53179e-08 Final line search alpha, max atom move = 1 7.53179e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34002 | 0.34002 | 0.34002 | 0.0 | 78.26 Neigh | 0.040833 | 0.040833 | 0.040833 | 0.0 | 9.40 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 3.41 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.03821 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593584 -388.65649 -388.65649 319.0133 289.72636 108.01932 559.29422 -388.65649 0 1593600 -388.66277 -388.66277 -153.92545 -178.33909 -8.6770442 -274.76021 -388.66277 0 1593700 -388.6661 -388.6661 -1.8120462 -1.2320141 -2.5121225 -1.6920019 -388.6661 0 1593800 -388.66628 -388.66628 -0.78108002 -0.59629663 -1.0371453 -0.70979814 -388.66628 0 1593900 -388.66629 -388.66629 0.66698709 1.0233977 -2.2711073 3.2486709 -388.66629 0 1594000 -388.66629 -388.66629 -0.039966372 -0.038122161 -0.027610602 -0.054166352 -388.66629 0 1594100 -388.66629 -388.66629 -0.39898043 -0.80765118 -0.73524743 0.34595733 -388.66629 0 1594200 -388.66629 -388.66629 -0.044497688 -0.044763039 -0.042090292 -0.046639734 -388.66629 0 1594300 -388.66629 -388.66629 0.082118234 0.083484044 0.060335061 0.1025356 -388.66629 0 1594400 -388.66629 -388.66629 -4.3446258e-05 -0.00030462756 0.00011491808 5.9370703e-05 -388.66629 0 1594500 -388.66629 -388.66629 -5.5783136e-07 -5.1383478e-07 -9.0422337e-07 -2.5543591e-07 -388.66629 0 1594552 -388.66629 -388.66629 1.8960824e-07 1.7261462e-07 2.5793367e-07 1.3827644e-07 -388.66629 0 Loop time of 0.607424 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656488933 -388.666288949 -388.666288949 Force two-norm initial, final = 0.79362 1.03176e-09 Force max component initial, final = 0.667162 3.08089e-10 Final line search alpha, max atom move = 1 3.08089e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4924 | 0.4924 | 0.4924 | 0.0 | 81.06 Neigh | 0.03913 | 0.03913 | 0.03913 | 0.0 | 6.44 Comm | 0.019794 | 0.019794 | 0.019794 | 0.0 | 3.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.13 Other | | 0.05518 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594552 -388.62259 -388.62259 229.4273 269.25214 66.198662 352.8311 -388.62259 0 1594600 -388.62776 -388.62776 -9.063105 -17.976346 9.0553481 -18.268317 -388.62776 0 1594700 -388.62847 -388.62847 -0.21491312 -0.50475995 -0.2790445 0.13906509 -388.62847 0 1594800 -388.62848 -388.62848 0.68187022 0.91503534 0.44889212 0.68168321 -388.62848 0 1594900 -388.62848 -388.62848 0.41532655 -0.1396141 0.74154515 0.6440486 -388.62848 0 1595000 -388.62848 -388.62848 0.18386888 0.093470394 0.25024719 0.20788905 -388.62848 0 1595100 -388.62848 -388.62848 0.067136901 0.11537386 0.022499639 0.063537204 -388.62848 0 1595200 -388.62848 -388.62848 0.032856114 0.061734283 -0.0036402456 0.040474304 -388.62848 0 1595300 -388.62848 -388.62848 0.021792338 0.031588517 0.016385635 0.017402863 -388.62848 0 1595400 -388.62848 -388.62848 0.032693188 0.020307794 0.05446882 0.023302951 -388.62848 0 1595421 -388.62848 -388.62848 -0.00069712308 -0.0018869671 -3.2771426e-05 -0.00017163073 -388.62848 0 Loop time of 0.545162 on 1 procs for 869 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 = -388.622586191 -388.62847755 -388.62847755 Force two-norm initial, final = 0.560128 9.17823e-06 Force max component initial, final = 0.421342 2.25476e-06 Final line search alpha, max atom move = 1 2.25476e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44695 | 0.44695 | 0.44695 | 0.0 | 81.99 Neigh | 0.029487 | 0.029487 | 0.029487 | 0.0 | 5.41 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 3.23 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.12 Other | | 0.0503 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14216 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14216 Ave neighs/atom = 122.552 Neighbor list builds = 101 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 : 1595421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595421 -388.60173 -388.60173 267.97109 353.1825 12.786334 437.94443 -388.60173 0 1595500 -388.60803 -388.60803 54.67525 64.869322 16.049739 83.106688 -388.60803 0 1595600 -388.60883 -388.60883 -2.1117398 -2.8603368 -1.0843222 -2.3905603 -388.60883 0 1595700 -388.6089 -388.6089 -6.087906 -9.1899017 -9.9961348 0.92231865 -388.6089 0 1595800 -388.6089 -388.6089 -0.10645572 -0.24022581 -0.35392225 0.27478091 -388.6089 0 1595900 -388.6089 -388.6089 -0.59588838 -0.88971354 -0.48446973 -0.41348186 -388.6089 0 1596000 -388.6089 -388.6089 -0.12929903 -0.22398219 -0.011734271 -0.15218063 -388.6089 0 1596100 -388.6089 -388.6089 -0.32405757 -0.43850718 -0.3137114 -0.21995412 -388.6089 0 1596200 -388.6089 -388.6089 0.023622156 0.12996053 -0.15465971 0.095565643 -388.6089 0 1596300 -388.6089 -388.6089 0.0014060972 0.0044419759 -0.0053800906 0.0051564063 -388.6089 0 1596400 -388.6089 -388.6089 0.014233172 0.032105267 -0.0038928145 0.014487063 -388.6089 0 1596500 -388.6089 -388.6089 -0.0013894536 -0.0024360376 0.00051840269 -0.002250726 -388.6089 0 1596600 -388.6089 -388.6089 -7.7501295e-05 8.0351996e-06 -6.8571889e-05 -0.00017196719 -388.6089 0 1596700 -388.6089 -388.6089 -1.3354448e-07 -6.371324e-06 1.5499725e-05 -9.5290347e-06 -388.6089 0 1596717 -388.6089 -388.6089 -4.0300869e-06 -1.2433637e-05 -5.3223761e-06 5.6657523e-06 -388.6089 0 Loop time of 0.839265 on 1 procs for 1296 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601731414 -388.608904681 -388.608904681 Force two-norm initial, final = 0.687354 3.22293e-08 Force max component initial, final = 0.523383 1.48764e-08 Final line search alpha, max atom move = 1 1.48764e-08 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69349 | 0.69349 | 0.69349 | 0.0 | 82.63 Neigh | 0.038972 | 0.038972 | 0.038972 | 0.0 | 4.64 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 3.21 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.03 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.13 Other | | 0.07857 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 123 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 : 1596717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596717 -388.60549 -388.60549 185.70486 202.91972 26.740525 327.45435 -388.60549 0 1596800 -388.61518 -388.61518 -35.093489 -39.409207 -29.510451 -36.360809 -388.61518 0 1596900 -388.6164 -388.6164 0.85998778 0.37025733 0.29416215 1.9155439 -388.6164 0 1597000 -388.61641 -388.61641 -4.3814564 -9.0007161 -0.86365328 -3.2799998 -388.61641 0 1597100 -388.61642 -388.61642 -0.12598189 -3.3120602 -7.2062961 10.140411 -388.61642 0 1597200 -388.61642 -388.61642 -0.029067864 -0.016169181 -0.073765826 0.0027314159 -388.61642 0 1597300 -388.61642 -388.61642 -0.0042747558 0.011054759 -0.0054988164 -0.01838021 -388.61642 0 1597400 -388.61642 -388.61642 0.0013407378 0.00095007394 0.0013737969 0.0016983425 -388.61642 0 1597500 -388.61642 -388.61642 -0.00069604652 -0.00076115991 -0.00072938097 -0.00059759867 -388.61642 0 1597600 -388.61642 -388.61642 1.6155742e-08 2.0740104e-07 -1.2185557e-07 -3.7078247e-08 -388.61642 0 1597685 -388.61642 -388.61642 -5.7195487e-08 -1.0326132e-07 -2.8046726e-08 -4.0278412e-08 -388.61642 0 Loop time of 0.630295 on 1 procs for 968 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605485216 -388.616422538 -388.616422538 Force two-norm initial, final = 0.470216 1.38302e-10 Force max component initial, final = 0.391907 1.23822e-10 Final line search alpha, max atom move = 1 1.23822e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50042 | 0.50042 | 0.50042 | 0.0 | 79.39 Neigh | 0.05046 | 0.05046 | 0.05046 | 0.0 | 8.01 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 3.35 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.13 Other | | 0.05736 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 162 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 : 1597685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597685 -388.61971 -388.61971 96.817694 85.436611 78.953083 126.06339 -388.61971 0 1597700 -388.61999 -388.61999 28.539225 60.596736 58.521066 -33.500127 -388.61999 0 1597800 -388.62016 -388.62016 -0.64708502 -2.7500472 0.31542995 0.49336216 -388.62016 0 1597900 -388.62016 -388.62016 0.71472495 0.87539161 0.94645386 0.32232937 -388.62016 0 1598000 -388.62016 -388.62016 0.44981349 0.69740273 0.27498438 0.37705335 -388.62016 0 1598100 -388.62016 -388.62016 0.13214706 0.15958567 0.12014768 0.11670783 -388.62016 0 1598200 -388.62016 -388.62016 -0.00046718278 -0.00050439877 -0.00049282178 -0.0004043278 -388.62016 0 1598206 -388.62016 -388.62016 -0.0015283869 -0.0016420292 -0.0014066165 -0.0015365149 -388.62016 0 Loop time of 0.327173 on 1 procs for 521 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 = -388.619711214 -388.620160005 -388.620160005 Force two-norm initial, final = 0.208786 3.69798e-06 Force max component initial, final = 0.151157 1.96944e-06 Final line search alpha, max atom move = 1 1.96944e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26806 | 0.26806 | 0.26806 | 0.0 | 81.93 Neigh | 0.017552 | 0.017552 | 0.017552 | 0.0 | 5.36 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 3.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.13 Other | | 0.03037 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1598206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598206 -388.61923 -388.61923 -35.336096 -27.85999 -37.398884 -40.749413 -388.61923 0 1598300 -388.61927 -388.61927 1.3082127 1.928537 1.0526462 0.94345491 -388.61927 0 1598400 -388.61927 -388.61927 -0.086572807 0.92958749 -0.18838023 -1.0009257 -388.61927 0 1598500 -388.61927 -388.61927 0.0023627327 -0.10196514 0.04597166 0.063081681 -388.61927 0 1598559 -388.61927 -388.61927 -7.2684069e-05 0.0058125996 -0.0012886623 -0.0047419895 -388.61927 0 Loop time of 0.217504 on 1 procs for 353 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 = -388.619232449 -388.619274803 -388.619274803 Force two-norm initial, final = 0.0751544 9.17827e-06 Force max component initial, final = 0.0488766 6.97127e-06 Final line search alpha, max atom move = 1 6.97127e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18402 | 0.18402 | 0.18402 | 0.0 | 84.60 Neigh | 0.004689 | 0.004689 | 0.004689 | 0.0 | 2.16 Comm | 0.0070128 | 0.0070128 | 0.0070128 | 0.0 | 3.22 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.13 Other | | 0.02144 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1598559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598559 -388.61303 -388.61303 -151.13578 -123.02228 -114.80704 -215.57804 -388.61303 0 1598600 -388.61452 -388.61452 -1.512158 -34.923312 -3.759991 34.146829 -388.61452 0 1598700 -388.61596 -388.61596 -13.902873 -18.261077 -13.732677 -9.7148662 -388.61596 0 1598800 -388.61599 -388.61599 1.5215913 1.1329442 1.7184811 1.7133486 -388.61599 0 1598900 -388.61599 -388.61599 0.63249421 0.40824298 0.52595211 0.96328753 -388.61599 0 1599000 -388.616 -388.616 0.25017713 -0.10296426 0.1417834 0.71171225 -388.616 0 1599100 -388.616 -388.616 0.27491169 0.28696162 0.32107478 0.21669866 -388.616 0 1599200 -388.616 -388.616 0.00157339 -0.0044685985 0.0014543057 0.007734463 -388.616 0 1599300 -388.616 -388.616 0.0006846093 0.00065643554 0.00078327161 0.00061412076 -388.616 0 1599341 -388.616 -388.616 0.00022264413 0.00026480478 0.00020968814 0.00019343948 -388.616 0 Loop time of 0.502155 on 1 procs for 782 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 = -388.613029749 -388.615996205 -388.615996205 Force two-norm initial, final = 0.332209 5.73543e-07 Force max component initial, final = 0.258548 3.17218e-07 Final line search alpha, max atom move = 1 3.17218e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3992 | 0.3992 | 0.3992 | 0.0 | 79.50 Neigh | 0.03967 | 0.03967 | 0.03967 | 0.0 | 7.90 Comm | 0.016971 | 0.016971 | 0.016971 | 0.0 | 3.38 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.04556 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599341 -388.61264 -388.61264 -247.16369 -249.01698 -102.24289 -390.23121 -388.61264 0 1599400 -388.61732 -388.61732 -122.38679 -53.250621 -243.73504 -70.174707 -388.61732 0 1599500 -388.61805 -388.61805 2.735008 9.3165828 -3.0955469 1.9839882 -388.61805 0 1599600 -388.61807 -388.61807 -0.11596225 -1.1178055 0.60583785 0.16408092 -388.61807 0 1599700 -388.61807 -388.61807 -0.22421807 -0.20925187 -0.23635491 -0.22704744 -388.61807 0 1599800 -388.61807 -388.61807 -0.093731822 -0.25100129 -0.064970372 0.034776192 -388.61807 0 1599900 -388.61807 -388.61807 -0.27787606 -0.35773258 -0.099216264 -0.37667934 -388.61807 0 1600000 -388.61807 -388.61807 -0.06990616 -0.086631626 -0.069696784 -0.05339007 -388.61807 0 1600100 -388.61807 -388.61807 0.050913922 0.065098751 0.056245504 0.031397512 -388.61807 0 1600200 -388.61807 -388.61807 0.00014813805 -0.0034904457 0.0077877366 -0.0038528767 -388.61807 0 1600300 -388.61807 -388.61807 0.0025418477 0.0020834989 0.0027495052 0.0027925391 -388.61807 0 1600400 -388.61807 -388.61807 -2.6001971e-06 9.9401219e-05 1.2555643e-05 -0.00011975745 -388.61807 0 1600438 -388.61807 -388.61807 7.5627026e-08 1.4927197e-06 1.7437187e-06 -3.0095573e-06 -388.61807 0 Loop time of 0.666071 on 1 procs for 1097 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 = -388.612638767 -388.61807453 -388.61807453 Force two-norm initial, final = 0.576444 6.66952e-09 Force max component initial, final = 0.467504 3.60535e-09 Final line search alpha, max atom move = 1 3.60535e-09 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55665 | 0.55665 | 0.55665 | 0.0 | 83.57 Neigh | 0.024625 | 0.024625 | 0.024625 | 0.0 | 3.70 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 3.20 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.13 Other | | 0.06245 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 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 : 1600438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600438 -388.62996 -388.62996 -339.88705 -418.08786 -81.236537 -520.33675 -388.62996 0 1600500 -388.63807 -388.63807 -28.950966 -23.424544 -10.296678 -53.131677 -388.63807 0 1600600 -388.6394 -388.6394 -1.6062563 -12.451137 7.5829261 0.049442098 -388.6394 0 1600700 -388.63942 -388.63942 -1.8366014 -2.624703 -1.0504545 -1.8346467 -388.63942 0 1600800 -388.63943 -388.63943 1.2986173 2.2511268 0.42013806 1.2245872 -388.63943 0 1600900 -388.63943 -388.63943 0.34711714 0.35739282 0.44444561 0.23951298 -388.63943 0 1601000 -388.63943 -388.63943 0.0094903019 0.027449152 0.015221949 -0.014200195 -388.63943 0 1601035 -388.63943 -388.63943 0.014093648 0.021447175 0.015337144 0.0054966243 -388.63943 0 Loop time of 0.383348 on 1 procs for 597 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 = -388.629962923 -388.639434721 -388.639434721 Force two-norm initial, final = 0.818633 3.22304e-05 Force max component initial, final = 0.62269 2.56358e-05 Final line search alpha, max atom move = 1 2.56358e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29657 | 0.29657 | 0.29657 | 0.0 | 77.36 Neigh | 0.039704 | 0.039704 | 0.039704 | 0.0 | 10.36 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 3.47 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.13 Other | | 0.0332 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601035 -388.67336 -388.67336 -323.2388 -285.72363 -87.140225 -596.85253 -388.67336 0 1601100 -388.68281 -388.68281 -8.2451303 13.934696 -47.135083 8.464996 -388.68281 0 1601200 -388.68355 -388.68355 -2.6258237 -3.7715276 -1.4808618 -2.6250818 -388.68355 0 1601300 -388.6836 -388.6836 4.179715 4.2771376 5.761089 2.5009185 -388.6836 0 1601400 -388.6836 -388.6836 -0.2475986 -0.23730146 -0.24572068 -0.25977367 -388.6836 0 1601500 -388.6836 -388.6836 -0.049506092 -0.23085292 -0.22201042 0.30434507 -388.6836 0 1601600 -388.6836 -388.6836 -0.11917539 -0.19796151 -0.082327523 -0.077237138 -388.6836 0 1601700 -388.6836 -388.6836 -0.005343709 -0.026886629 0.013661569 -0.0028060666 -388.6836 0 1601800 -388.6836 -388.6836 0.00023728153 0.00040535634 0.00023122608 7.5262177e-05 -388.6836 0 1601900 -388.6836 -388.6836 7.2568515e-08 1.32454e-06 -2.5023814e-06 1.3955469e-06 -388.6836 0 1602000 -388.6836 -388.6836 -3.2065927e-09 -1.7244105e-09 -1.2852497e-09 -6.6101178e-09 -388.6836 0 1602056 -388.6836 -388.6836 2.0160769e-08 2.4000703e-08 1.8866079e-08 1.7615524e-08 -388.6836 0 Loop time of 0.621183 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673363181 -388.683604922 -388.683604922 Force two-norm initial, final = 0.817138 4.34633e-11 Force max component initial, final = 0.713287 2.86448e-11 Final line search alpha, max atom move = 1 2.86448e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51218 | 0.51218 | 0.51218 | 0.0 | 82.45 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 4.85 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 3.26 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.12 Other | | 0.05769 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1602056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602056 -388.74032 -388.74032 -253.79388 -249.10223 -112.4721 -399.8073 -388.74032 0 1602100 -388.74783 -388.74783 -164.37983 -54.202876 -264.1363 -174.80031 -388.74783 0 1602200 -388.74921 -388.74921 22.904777 45.997894 -0.48733561 23.203773 -388.74921 0 1602300 -388.74952 -388.74952 -0.19409681 -2.3559925 1.0538401 0.719862 -388.74952 0 1602400 -388.74953 -388.74953 0.53701269 0.46254885 0.11150322 1.036986 -388.74953 0 1602500 -388.74954 -388.74954 0.34956166 0.32464317 0.19377877 0.53026304 -388.74954 0 1602600 -388.74954 -388.74954 -0.0033725286 0.0037493933 0.018140788 -0.032007767 -388.74954 0 1602700 -388.74954 -388.74954 -0.0014058802 0.0091668139 0.0041671202 -0.017551575 -388.74954 0 1602800 -388.74954 -388.74954 3.4282489e-05 -0.00065730225 0.00065434081 0.00010580891 -388.74954 0 1602900 -388.74954 -388.74954 3.6182696e-07 -1.7737734e-06 -3.1735405e-06 6.0327948e-06 -388.74954 0 1603000 -388.74954 -388.74954 1.6053061e-07 1.8227986e-07 2.0041791e-07 9.8894075e-08 -388.74954 0 1603007 -388.74954 -388.74954 2.5909259e-08 5.1188343e-08 4.3620684e-08 -1.708125e-08 -388.74954 0 Loop time of 0.600796 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.740317807 -388.749535467 -388.749535467 Force two-norm initial, final = 0.610509 1.30553e-10 Force max component initial, final = 0.477203 6.10379e-11 Final line search alpha, max atom move = 1 6.10379e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48699 | 0.48699 | 0.48699 | 0.0 | 81.06 Neigh | 0.038973 | 0.038973 | 0.038973 | 0.0 | 6.49 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 3.27 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.05427 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 Neighbor list builds = 130 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 : 1603007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603007 -388.82446 -388.82446 -288.86707 -256.06846 -122.61154 -487.92122 -388.82446 0 1603100 -388.8321 -388.8321 4.7732437 0.82161635 4.7981842 8.6999306 -388.8321 0 1603200 -388.83227 -388.83227 -4.2091005 -0.0064807414 -3.2529839 -9.3678368 -388.83227 0 1603300 -388.83227 -388.83227 -0.33658528 -0.18656151 -0.035109248 -0.78808507 -388.83227 0 1603400 -388.83227 -388.83227 0.050490888 0.03916452 0.11000742 0.0023007237 -388.83227 0 1603500 -388.83227 -388.83227 0.078253215 0.023528375 0.088360083 0.12287119 -388.83227 0 1603541 -388.83227 -388.83227 -0.001569337 -0.0019726973 -0.0014928397 -0.0012424739 -388.83227 0 Loop time of 0.352206 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 = -388.824460856 -388.832272108 -388.832272108 Force two-norm initial, final = 0.709703 4.20366e-06 Force max component initial, final = 0.581803 2.35058e-06 Final line search alpha, max atom move = 1 2.35058e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27216 | 0.27216 | 0.27216 | 0.0 | 77.27 Neigh | 0.036682 | 0.036682 | 0.036682 | 0.0 | 10.41 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 3.43 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.12 Other | | 0.03074 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603541 -388.91941 -388.91941 -362.62752 -338.55777 -157.75894 -591.56584 -388.91941 0 1603600 -388.92936 -388.92936 8.4197341 -36.428565 32.122808 29.564959 -388.92936 0 1603700 -388.93004 -388.93004 18.965765 23.35697 20.802813 12.737511 -388.93004 0 1603800 -388.93007 -388.93007 1.2413088 2.3520133 0.83314121 0.53877181 -388.93007 0 1603900 -388.93007 -388.93007 -0.091929386 -0.35139977 -0.041840742 0.11745235 -388.93007 0 1604000 -388.93007 -388.93007 -0.32864493 -0.56507953 -0.050147563 -0.37070771 -388.93007 0 1604100 -388.93007 -388.93007 -0.10056427 -0.10370743 -0.20311635 0.0051309857 -388.93007 0 1604200 -388.93007 -388.93007 -0.023500694 -0.026633566 -0.028906327 -0.014962189 -388.93007 0 1604300 -388.93007 -388.93007 0.0012208621 -0.0002081952 0.0018610488 0.0020097325 -388.93007 0 1604384 -388.93007 -388.93007 -0.00098950704 -0.0010617055 -0.00094846008 -0.00095835548 -388.93007 0 Loop time of 0.553267 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 = -388.919412095 -388.930074266 -388.930074266 Force two-norm initial, final = 0.874556 2.04551e-06 Force max component initial, final = 0.704859 1.26378e-06 Final line search alpha, max atom move = 1 1.26378e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4355 | 0.4355 | 0.4355 | 0.0 | 78.71 Neigh | 0.048595 | 0.048595 | 0.048595 | 0.0 | 8.78 Comm | 0.018894 | 0.018894 | 0.018894 | 0.0 | 3.42 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.12 Other | | 0.04946 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 153 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604384 -389.03853 -389.03853 -482.83027 -319.98777 -206.3762 -922.12682 -389.03853 0 1604400 -389.04899 -389.04899 47.322147 19.565725 46.845972 75.554744 -389.04899 0 1604500 -389.05227 -389.05227 11.583628 24.012333 -3.46148 14.200032 -389.05227 0 1604600 -389.05234 -389.05234 1.984822 3.0432167 5.1113033 -2.200054 -389.05234 0 1604700 -389.05235 -389.05235 -0.45126969 -0.81866951 -0.45648475 -0.078654824 -389.05235 0 1604800 -389.05235 -389.05235 -0.0019618156 -0.76979335 0.30841251 0.4554954 -389.05235 0 1604900 -389.05235 -389.05235 0.0014394637 -0.0023673518 0.026861141 -0.020175398 -389.05235 0 1604911 -389.05235 -389.05235 -0.014174745 -0.03782686 -0.022419785 0.017722409 -389.05235 0 Loop time of 0.345597 on 1 procs for 527 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 = -389.038526524 -389.052346498 -389.052346498 Force two-norm initial, final = 1.22936 5.94413e-05 Force max component initial, final = 1.09756 4.49739e-05 Final line search alpha, max atom move = 1 4.49739e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26848 | 0.26848 | 0.26848 | 0.0 | 77.69 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 9.87 Comm | 0.011868 | 0.011868 | 0.011868 | 0.0 | 3.43 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.12 Other | | 0.03062 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604911 -389.17182 -389.17182 -343.81408 -136.44402 -110.09421 -784.904 -389.17182 0 1605000 -389.181 -389.181 -1.3535504 -3.3632422 -4.141493 3.4440841 -389.181 0 1605100 -389.18107 -389.18107 3.9204639 6.0708659 2.6297385 3.0607873 -389.18107 0 1605200 -389.18108 -389.18108 0.39594469 -0.22065588 0.35249746 1.0559925 -389.18108 0 1605300 -389.18108 -389.18108 0.51987 0.58887183 0.61851227 0.3522259 -389.18108 0 1605400 -389.18108 -389.18108 0.0074933099 0.0021493043 0.0023945327 0.017936093 -389.18108 0 1605500 -389.18108 -389.18108 0.032302921 0.042532683 0.032618355 0.021757725 -389.18108 0 1605600 -389.18108 -389.18108 0.00037151019 0.00036527035 0.0003062586 0.00044300162 -389.18108 0 1605700 -389.18108 -389.18108 1.844036e-08 1.5732491e-07 3.6038657e-08 -1.3804249e-07 -389.18108 0 1605800 -389.18108 -389.18108 -1.0942985e-09 3.1252608e-09 -8.6718165e-08 8.0310008e-08 -389.18108 0 1605900 -389.18108 -389.18108 3.5273957e-09 7.0666173e-09 3.5365727e-09 -2.1002787e-11 -389.18108 0 1605918 -389.18108 -389.18108 -9.778218e-09 -8.5054834e-09 -8.7679657e-09 -1.2061205e-08 -389.18108 0 Loop time of 0.623817 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171822783 -389.181079147 -389.181079147 Force two-norm initial, final = 1.00369 2.1016e-11 Force max component initial, final = 0.93331 1.43445e-11 Final line search alpha, max atom move = 1 1.43445e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5135 | 0.5135 | 0.5135 | 0.0 | 82.32 Neigh | 0.031212 | 0.031212 | 0.031212 | 0.0 | 5.00 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 3.25 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.13 Other | | 0.05787 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605918 -389.29504 -389.29504 -248.36976 -50.789102 -54.88939 -639.43079 -389.29504 0 1606000 -389.30177 -389.30177 -14.315912 -6.9143215 -8.8587754 -27.174641 -389.30177 0 1606100 -389.30187 -389.30187 0.12142472 0.57210182 0.24242167 -0.45024934 -389.30187 0 1606200 -389.30187 -389.30187 -0.2584432 0.11901397 -0.17718193 -0.71716165 -389.30187 0 1606300 -389.30187 -389.30187 -0.47301814 -0.70465848 -0.024339817 -0.69005611 -389.30187 0 1606400 -389.30187 -389.30187 -0.19567291 0.0046787885 -0.14788643 -0.44381109 -389.30187 0 1606500 -389.30187 -389.30187 -0.07519536 -0.12267798 -0.03485557 -0.068052528 -389.30187 0 1606600 -389.30187 -389.30187 -0.063981232 -0.07341111 0.0026890723 -0.12122166 -389.30187 0 1606700 -389.30187 -389.30187 0.0084924979 0.0091156191 0.016692099 -0.00033022393 -389.30187 0 1606789 -389.30187 -389.30187 -6.9164617e-05 -8.2199991e-05 0.0001736596 -0.00029895346 -389.30187 0 Loop time of 0.537465 on 1 procs for 871 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 = -389.29504015 -389.301869052 -389.301869052 Force two-norm initial, final = 0.814205 7.96621e-07 Force max component initial, final = 0.759884 3.55352e-07 Final line search alpha, max atom move = 1 3.55352e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43819 | 0.43819 | 0.43819 | 0.0 | 81.53 Neigh | 0.032487 | 0.032487 | 0.032487 | 0.0 | 6.04 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 3.25 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Other | | 0.04851 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1606789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606789 -389.40297 -389.40297 -255.34032 -118.91267 -105.65023 -541.45805 -389.40297 0 1606800 -389.40754 -389.40754 -26.925745 -45.916388 -47.117848 12.257002 -389.40754 0 1606900 -389.40837 -389.40837 -1.2569721 -1.1680641 -3.1019087 0.49905649 -389.40837 0 1607000 -389.40838 -389.40838 1.0024462 3.5276744 1.1486326 -1.6689685 -389.40838 0 1607100 -389.40839 -389.40839 1.6121064 0.89102246 -0.0015277899 3.9468245 -389.40839 0 1607200 -389.40839 -389.40839 -0.0099886465 0.60887432 -0.16333872 -0.47550155 -389.40839 0 1607300 -389.40839 -389.40839 -0.0083182094 -0.017364642 0.005188108 -0.012778095 -389.40839 0 1607400 -389.40839 -389.40839 -0.00031672906 0.0075810219 -0.0050498101 -0.003481399 -389.40839 0 1607500 -389.40839 -389.40839 -0.00022826171 -0.0020362192 0.003115357 -0.0017639229 -389.40839 0 1607600 -389.40839 -389.40839 -8.0578426e-06 -1.564782e-05 -1.0347671e-05 1.8219628e-06 -389.40839 0 1607669 -389.40839 -389.40839 -3.1231221e-07 -2.753679e-05 2.6696795e-05 -9.6941591e-08 -389.40839 0 Loop time of 0.550259 on 1 procs for 880 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402967608 -389.408392427 -389.408392427 Force two-norm initial, final = 0.715825 4.58681e-08 Force max component initial, final = 0.643191 3.26922e-08 Final line search alpha, max atom move = 1 3.26922e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4428 | 0.4428 | 0.4428 | 0.0 | 80.47 Neigh | 0.038907 | 0.038907 | 0.038907 | 0.0 | 7.07 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 3.33 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.12 Other | | 0.04935 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607669 -389.49083 -389.49083 -107.53639 30.277001 -39.803524 -313.08266 -389.49083 0 1607700 -389.49324 -389.49324 16.004488 9.2862672 21.042123 17.685073 -389.49324 0 1607800 -389.4934 -389.4934 -1.5770925 2.1456364 -7.8769314 1.0000175 -389.4934 0 1607900 -389.4934 -389.4934 0.065587531 0.11374481 -0.21891867 0.30193646 -389.4934 0 1608000 -389.4934 -389.4934 -0.058579748 0.60522748 -0.35123445 -0.42973228 -389.4934 0 1608100 -389.4934 -389.4934 0.0014292888 -1.4387527e-05 0.0019293001 0.0023729538 -389.4934 0 1608200 -389.4934 -389.4934 4.9036892e-05 9.0640367e-05 3.9762123e-05 1.6708186e-05 -389.4934 0 1608300 -389.4934 -389.4934 1.7607903e-08 -2.1833087e-08 1.5883628e-07 -8.4179488e-08 -389.4934 0 1608372 -389.4934 -389.4934 -4.3408708e-09 -5.6910414e-09 -3.7855699e-09 -3.5460011e-09 -389.4934 0 Loop time of 0.431411 on 1 procs for 703 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 = -389.490832408 -389.493401254 -389.493401254 Force two-norm initial, final = 0.416419 1.58435e-11 Force max component initial, final = 0.371752 6.75474e-12 Final line search alpha, max atom move = 1 6.75474e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35599 | 0.35599 | 0.35599 | 0.0 | 82.52 Neigh | 0.020938 | 0.020938 | 0.020938 | 0.0 | 4.85 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 3.20 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.13 Other | | 0.04001 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 73 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 : 1608372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608372 -389.54745 -389.54745 -49.501151 85.428794 21.688372 -255.62062 -389.54745 0 1608400 -389.54839 -389.54839 -41.649657 -60.87468 -15.376248 -48.698044 -389.54839 0 1608500 -389.54845 -389.54845 -1.1743375 -2.6634353 2.184892 -3.0444691 -389.54845 0 1608600 -389.54846 -389.54846 0.34152767 0.5405347 0.068631018 0.41541728 -389.54846 0 1608700 -389.54846 -389.54846 0.52607672 0.86798308 0.37990527 0.3303418 -389.54846 0 1608800 -389.54846 -389.54846 0.0063832996 0.0022456979 0.0043549179 0.012549283 -389.54846 0 1608816 -389.54846 -389.54846 -0.016067338 0.0055137057 -0.0037736468 -0.049942072 -389.54846 0 Loop time of 0.281027 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 = -389.547446217 -389.548456506 -389.548456506 Force two-norm initial, final = 0.33696 6.95761e-05 Force max component initial, final = 0.30346 5.93025e-05 Final line search alpha, max atom move = 1 5.93025e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22582 | 0.22582 | 0.22582 | 0.0 | 80.36 Neigh | 0.019976 | 0.019976 | 0.019976 | 0.0 | 7.11 Comm | 0.0093215 | 0.0093215 | 0.0093215 | 0.0 | 3.32 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.12 Other | | 0.02549 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1608816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608816 -389.5691 -389.5691 7.1039882 62.580855 63.83919 -105.10808 -389.5691 0 1608900 -389.56919 -389.56919 0.32747915 0.38499512 0.51180937 0.085632971 -389.56919 0 1609000 -389.56919 -389.56919 0.17644221 0.16080611 0.18263106 0.18588945 -389.56919 0 1609100 -389.56919 -389.56919 0.021615372 0.043038551 -0.015877474 0.037685039 -389.56919 0 1609200 -389.56919 -389.56919 0.0035866611 0.003800316 0.0028509214 0.0041087459 -389.56919 0 1609300 -389.56919 -389.56919 -0.0014187863 -0.0015526565 -0.0013085035 -0.001395199 -389.56919 0 1609333 -389.56919 -389.56919 -0.00025374808 -0.00020541413 -0.0006101177 5.4287588e-05 -389.56919 0 Loop time of 0.306563 on 1 procs for 517 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 = -389.569101375 -389.569187159 -389.569187159 Force two-norm initial, final = 0.165006 7.74731e-07 Force max component initial, final = 0.124769 7.24193e-07 Final line search alpha, max atom move = 1 7.24193e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26467 | 0.26467 | 0.26467 | 0.0 | 86.34 Neigh | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.57 Comm | 0.009362 | 0.009362 | 0.009362 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.13 Other | | 0.03029 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609333 -389.56008 -389.56008 89.9753 33.325649 96.331412 140.26884 -389.56008 0 1609400 -389.56039 -389.56039 -0.30731172 -6.751602 5.0137531 0.81591376 -389.56039 0 1609500 -389.56039 -389.56039 -0.00013919714 -0.0026293655 -0.042814418 0.045026192 -389.56039 0 1609600 -389.56039 -389.56039 -0.019880634 0.016242317 0.014650335 -0.090534553 -389.56039 0 1609700 -389.56039 -389.56039 0.0019255808 -0.0015752352 0.0093879912 -0.0020360135 -389.56039 0 1609746 -389.56039 -389.56039 0.016575153 0.018004314 0.015623851 0.016097294 -389.56039 0 Loop time of 0.24857 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560078752 -389.560388782 -389.560388782 Force two-norm initial, final = 0.214849 3.52178e-05 Force max component initial, final = 0.166507 2.13755e-05 Final line search alpha, max atom move = 1 2.13755e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20727 | 0.20727 | 0.20727 | 0.0 | 83.38 Neigh | 0.0094185 | 0.0094185 | 0.0094185 | 0.0 | 3.79 Comm | 0.007992 | 0.007992 | 0.007992 | 0.0 | 3.22 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.11 Other | | 0.02356 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609746 -389.52744 -389.52744 92.635318 -2.3595977 80.866173 199.39938 -389.52744 0 1609800 -389.52819 -389.52819 6.1427922 7.8549601 7.4509025 3.1225139 -389.52819 0 1609900 -389.52821 -389.52821 0.051615045 -0.26244442 -0.15534249 0.57263204 -389.52821 0 1610000 -389.52821 -389.52821 -0.062505695 0.22105288 -0.21029396 -0.19827601 -389.52821 0 1610100 -389.52821 -389.52821 -0.033807524 -0.076531837 0.063179391 -0.088070128 -389.52821 0 1610200 -389.52821 -389.52821 0.019558338 0.018704046 0.020630606 0.019340363 -389.52821 0 1610300 -389.52821 -389.52821 0.012680379 0.010339835 0.016055012 0.011646289 -389.52821 0 1610400 -389.52821 -389.52821 0.00021502498 0.00033096083 0.00015886058 0.00015525355 -389.52821 0 1610500 -389.52821 -389.52821 -3.5095884e-05 0.00081240285 4.7384934e-05 -0.00096507544 -389.52821 0 1610600 -389.52821 -389.52821 -1.608757e-09 -2.9130961e-08 -7.8117598e-09 3.211645e-08 -389.52821 0 1610615 -389.52821 -389.52821 -3.8418119e-07 -1.205465e-06 5.6747095e-07 -5.145495e-07 -389.52821 0 Loop time of 0.516745 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527441781 -389.528206185 -389.528206185 Force two-norm initial, final = 0.273499 1.70545e-09 Force max component initial, final = 0.236724 1.43145e-09 Final line search alpha, max atom move = 1 1.43145e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44062 | 0.44062 | 0.44062 | 0.0 | 85.27 Neigh | 0.0099878 | 0.0099878 | 0.0099878 | 0.0 | 1.93 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 3.11 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.04 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.13 Other | | 0.04925 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1610615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610615 -389.47965 -389.47965 56.938148 -64.795807 48.49012 187.12013 -389.47965 0 1610700 -389.48048 -389.48048 1.2078155 1.0120255 1.0036095 1.6078115 -389.48048 0 1610800 -389.48049 -389.48049 0.0085092647 -0.0044436289 0.0069409511 0.023030472 -389.48049 0 1610900 -389.48049 -389.48049 -0.0070736413 -0.019160259 -0.015725989 0.013665324 -389.48049 0 1611000 -389.48049 -389.48049 4.4816006e-05 8.0003676e-05 -0.0011742677 0.0012287121 -389.48049 0 1611100 -389.48049 -389.48049 -1.1392368e-07 -2.8226553e-07 4.9935358e-08 -1.0944087e-07 -389.48049 0 1611200 -389.48049 -389.48049 7.3481953e-09 -3.7326495e-08 8.5027072e-08 -2.5655991e-08 -389.48049 0 1611268 -389.48049 -389.48049 7.2014583e-09 -9.0831489e-09 1.5359948e-08 1.5327575e-08 -389.48049 0 Loop time of 0.402738 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 = -389.479653223 -389.480491963 -389.480491963 Force two-norm initial, final = 0.265297 2.87055e-11 Force max component initial, final = 0.222178 1.82392e-11 Final line search alpha, max atom move = 1 1.82392e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33514 | 0.33514 | 0.33514 | 0.0 | 83.22 Neigh | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.97 Comm | 0.012994 | 0.012994 | 0.012994 | 0.0 | 3.23 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.14 Other | | 0.03793 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1611268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611268 -389.42463 -389.42463 60.411314 -101.05969 42.065343 240.22829 -389.42463 0 1611300 -389.4256 -389.4256 -18.941011 9.151005 -56.517321 -9.4567159 -389.4256 0 1611400 -389.42564 -389.42564 0.67848405 -0.39188413 -0.82817961 3.2555159 -389.42564 0 1611500 -389.42564 -389.42564 -0.90188705 -0.43078449 -1.5590202 -0.71585646 -389.42564 0 1611600 -389.42564 -389.42564 0.0075666168 0.0013042622 0.015524477 0.0058711112 -389.42564 0 1611700 -389.42564 -389.42564 0.013968017 0.020885532 0.011094298 0.0099242221 -389.42564 0 1611733 -389.42564 -389.42564 0.00017192963 0.0010207512 -0.0025662489 0.0020612865 -389.42564 0 Loop time of 0.288724 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424633194 -389.425643599 -389.425643599 Force two-norm initial, final = 0.333947 4.41218e-06 Force max component initial, final = 0.285262 3.04767e-06 Final line search alpha, max atom move = 1 3.04767e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24003 | 0.24003 | 0.24003 | 0.0 | 83.13 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 4.29 Comm | 0.0091076 | 0.0091076 | 0.0091076 | 0.0 | 3.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.13 Other | | 0.02674 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1611733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611733 -389.47974 -389.47974 -53.513008 -6.1996201 58.603072 -212.94247 -389.47974 0 1611800 -389.48069 -389.48069 -6.7508051 -11.077472 -3.5770537 -5.5978899 -389.48069 0 1611900 -389.4807 -389.4807 0.23526937 -0.53917949 0.71471198 0.53027562 -389.4807 0 1612000 -389.4807 -389.4807 0.29372345 0.39861784 0.39830906 0.084243444 -389.4807 0 1612100 -389.4807 -389.4807 0.062050839 0.11034641 0.057148207 0.018657898 -389.4807 0 1612200 -389.4807 -389.4807 -0.0048091608 -0.004767231 -0.0054979992 -0.0041622523 -389.4807 0 1612300 -389.4807 -389.4807 0.0017406275 0.0017960517 0.001673184 0.0017526467 -389.4807 0 1612400 -389.4807 -389.4807 5.5991344e-06 2.5154371e-05 4.5500613e-05 -5.3857581e-05 -389.4807 0 1612500 -389.4807 -389.4807 9.2942665e-08 3.4808117e-08 2.0415997e-08 2.2360388e-07 -389.4807 0 1612548 -389.4807 -389.4807 -5.544995e-08 -5.7440011e-08 -3.470791e-08 -7.4201928e-08 -389.4807 0 Loop time of 0.495805 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 = -389.479737422 -389.480704319 -389.480704319 Force two-norm initial, final = 0.283722 2.25791e-10 Force max component initial, final = 0.252887 8.8135e-11 Final line search alpha, max atom move = 1 8.8135e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41967 | 0.41967 | 0.41967 | 0.0 | 84.64 Neigh | 0.012992 | 0.012992 | 0.012992 | 0.0 | 2.62 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.12 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.13 Other | | 0.04689 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1612548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612548 -389.43094 -389.43094 1.0581063 -181.88123 15.592903 169.46264 -389.43094 0 1612600 -389.43142 -389.43142 -0.37861254 -2.3479315 0.88169905 0.3303948 -389.43142 0 1612700 -389.43144 -389.43144 -0.251346 -1.9523688 -2.9831252 4.181456 -389.43144 0 1612800 -389.43144 -389.43144 -0.44919172 -0.43083503 -0.54572186 -0.37101828 -389.43144 0 1612855 -389.43144 -389.43144 0.00023706798 0.00036397907 0.0058429959 -0.005495771 -389.43144 0 Loop time of 0.188758 on 1 procs for 307 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430935095 -389.431436429 -389.431436429 Force two-norm initial, final = 0.306087 1.56297e-05 Force max component initial, final = 0.215977 6.93845e-06 Final line search alpha, max atom move = 1 6.93845e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15434 | 0.15434 | 0.15434 | 0.0 | 81.77 Neigh | 0.011138 | 0.011138 | 0.011138 | 0.0 | 5.90 Comm | 0.0060863 | 0.0060863 | 0.0060863 | 0.0 | 3.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.12 Other | | 0.01691 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1612855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612855 -389.3849 -389.3849 5.1945196 -158.37377 7.9204155 166.03691 -389.3849 0 1612900 -389.38528 -389.38528 3.2503 2.435619 4.780188 2.5350929 -389.38528 0 1613000 -389.38529 -389.38529 0.69928481 0.75318453 0.46239463 0.88227525 -389.38529 0 1613100 -389.3853 -389.3853 1.0046723 1.0295789 0.75170804 1.2327299 -389.3853 0 1613200 -389.3853 -389.3853 0.087022269 0.084832009 0.02244716 0.15378764 -389.3853 0 1613300 -389.3853 -389.3853 0.0011641173 0.025827823 -0.017206478 -0.0051289935 -389.3853 0 1613400 -389.3853 -389.3853 0.0001765452 0.00017279214 0.00020929142 0.00014755205 -389.3853 0 1613500 -389.3853 -389.3853 1.9299307e-07 -3.901239e-06 3.3676464e-06 1.1125718e-06 -389.3853 0 1613600 -389.3853 -389.3853 1.9399521e-08 2.8472372e-08 1.6611532e-09 2.8065039e-08 -389.3853 0 1613631 -389.3853 -389.3853 -1.7933421e-09 -1.6487306e-09 -1.4400463e-09 -2.2912494e-09 -389.3853 0 Loop time of 0.46343 on 1 procs for 776 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 = -389.384897404 -389.385295169 -389.385295169 Force two-norm initial, final = 0.281208 6.19013e-12 Force max component initial, final = 0.197166 2.72031e-12 Final line search alpha, max atom move = 1 2.72031e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39904 | 0.39904 | 0.39904 | 0.0 | 86.11 Neigh | 0.0054314 | 0.0054314 | 0.0054314 | 0.0 | 1.17 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 3.01 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04429 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1613631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613631 -389.34574 -389.34574 69.624534 -16.914704 21.115484 204.67282 -389.34574 0 1613700 -389.3462 -389.3462 4.083262 -5.9729783 17.201954 1.0208103 -389.3462 0 1613800 -389.34621 -389.34621 -0.09880713 -0.23357976 0.29879967 -0.3616413 -389.34621 0 1613900 -389.34621 -389.34621 0.00043228865 0.0026404773 0.0070249886 -0.0083685999 -389.34621 0 1613965 -389.34621 -389.34621 -0.00013647017 -0.00054857149 -0.00013110683 0.00027026781 -389.34621 0 Loop time of 0.22358 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 = -389.345742012 -389.346213713 -389.346213713 Force two-norm initial, final = 0.25579 4.7424e-06 Force max component initial, final = 0.243052 1.13258e-06 Final line search alpha, max atom move = 1 1.13258e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17226 | 0.17226 | 0.17226 | 0.0 | 77.05 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 10.56 Comm | 0.0077634 | 0.0077634 | 0.0077634 | 0.0 | 3.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.10 Other | | 0.01966 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1613965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613965 -389.3176 -389.3176 109.67992 92.608489 25.118208 211.31305 -389.3176 0 1614000 -389.31798 -389.31798 -0.43791251 1.1535003 -2.4000477 -0.067190079 -389.31798 0 1614100 -389.31802 -389.31802 -0.04618181 -0.040773165 -0.24819231 0.15042005 -389.31802 0 1614200 -389.31802 -389.31802 -0.35262914 0.054814004 -0.3800036 -0.73269781 -389.31802 0 1614300 -389.31802 -389.31802 -0.040477075 0.015713347 -0.086686295 -0.050458276 -389.31802 0 1614400 -389.31802 -389.31802 -0.057391721 0.0018233696 -0.27063614 0.096637605 -389.31802 0 1614500 -389.31802 -389.31802 0.0010349586 -0.0040010751 0.0035053248 0.0036006263 -389.31802 0 1614600 -389.31802 -389.31802 0.00092612071 -0.00013581041 -0.0077044935 0.010618666 -389.31802 0 1614663 -389.31802 -389.31802 -0.00011062387 0.005494954 -0.0066084554 0.00078162987 -389.31802 0 Loop time of 0.419688 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31759552 -389.318020571 -389.318020571 Force two-norm initial, final = 0.283382 1.17763e-05 Force max component initial, final = 0.250964 7.85053e-06 Final line search alpha, max atom move = 1 7.85053e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35515 | 0.35515 | 0.35515 | 0.0 | 84.62 Neigh | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.76 Comm | 0.013014 | 0.013014 | 0.013014 | 0.0 | 3.10 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.13 Other | | 0.03927 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1614663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614663 -389.29891 -389.29891 89.286292 102.70929 5.3722991 159.77729 -389.29891 0 1614700 -389.2991 -389.2991 -1.6719733 -2.4464685 -0.84936167 -1.7200897 -389.2991 0 1614800 -389.29912 -389.29912 -0.7189521 1.3100635 -3.1121482 -0.35477158 -389.29912 0 1614900 -389.29912 -389.29912 -0.30141596 -0.36651956 -0.071859899 -0.46586842 -389.29912 0 1615000 -389.29912 -389.29912 -0.072390476 -0.17222049 0.02758224 -0.072533177 -389.29912 0 1615100 -389.29912 -389.29912 -0.0097595805 -0.0078755062 -0.011209432 -0.010193803 -389.29912 0 1615131 -389.29912 -389.29912 -0.0025572436 -0.0026908042 -0.0020377382 -0.0029431884 -389.29912 0 Loop time of 0.277869 on 1 procs for 468 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 = -389.298914091 -389.299118963 -389.299118963 Force two-norm initial, final = 0.229452 5.47059e-06 Force max component initial, final = 0.189786 3.49597e-06 Final line search alpha, max atom move = 1 3.49597e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23622 | 0.23622 | 0.23622 | 0.0 | 85.01 Neigh | 0.006 | 0.006 | 0.006 | 0.0 | 2.16 Comm | 0.0086849 | 0.0086849 | 0.0086849 | 0.0 | 3.13 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.14 Other | | 0.0265 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1615131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615131 -389.28752 -389.28752 43.03497 27.354848 -7.4168242 109.16689 -389.28752 0 1615200 -389.28758 -389.28758 0.61142793 0.70960708 0.69307384 0.43160287 -389.28758 0 1615300 -389.28758 -389.28758 0.23265759 0.1955583 0.26312243 0.23929203 -389.28758 0 1615400 -389.28758 -389.28758 -0.00051365405 0.0017635187 -0.00045882225 -0.0028456586 -389.28758 0 1615500 -389.28758 -389.28758 0.0005754053 0.0039311624 -0.006011433 0.0038064865 -389.28758 0 1615600 -389.28758 -389.28758 4.6741881e-07 7.9133191e-06 -1.4547149e-05 8.0360861e-06 -389.28758 0 Loop time of 0.284016 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287518481 -389.287584293 -389.287584293 Force two-norm initial, final = 0.135131 2.60562e-08 Force max component initial, final = 0.129686 1.72836e-08 Final line search alpha, max atom move = 1 1.72836e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23984 | 0.23984 | 0.23984 | 0.0 | 84.45 Neigh | 0.008652 | 0.008652 | 0.008652 | 0.0 | 3.05 Comm | 0.0087633 | 0.0087633 | 0.0087633 | 0.0 | 3.09 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.12 Other | | 0.02634 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1615600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615600 -389.27982 -389.27982 -15.75916 -100.5569 -19.957119 73.236535 -389.27982 0 1615700 -389.27986 -389.27986 -0.34289611 0.2008004 -0.9569409 -0.27254782 -389.27986 0 1615800 -389.27986 -389.27986 -0.3015654 0.22864054 -0.7631062 -0.37023055 -389.27986 0 1615900 -389.27986 -389.27986 -0.32295332 0.16815633 -0.7875844 -0.34943189 -389.27986 0 1616000 -389.27986 -389.27986 0.2390043 0.48305604 0.25794977 -0.023992913 -389.27986 0 1616100 -389.27986 -389.27986 0.044825799 -0.064675467 0.10494575 0.094207119 -389.27986 0 1616200 -389.27986 -389.27986 0.011708374 -0.00085512462 -6.0565983e-05 0.036040811 -389.27986 0 1616297 -389.27986 -389.27986 -0.03700827 -0.055646942 -0.045117439 -0.010260428 -389.27986 0 Loop time of 0.419704 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 = -389.279821148 -389.279862162 -389.279862162 Force two-norm initial, final = 0.15035 8.77054e-05 Force max component initial, final = 0.119464 6.61176e-05 Final line search alpha, max atom move = 1 6.61176e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36062 | 0.36062 | 0.36062 | 0.0 | 85.92 Neigh | 0.0053728 | 0.0053728 | 0.0053728 | 0.0 | 1.28 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.13 Other | | 0.04024 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1616297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616297 -389.28107 -389.28107 3.5905683 -41.195187 -18.143081 70.109973 -389.28107 0 1616300 -389.2811 -389.2811 -88.367222 -103.00693 -99.942082 -62.152655 -389.2811 0 1616400 -389.28113 -389.28113 -1.4430171 -1.0532864 -2.0965595 -1.1792053 -389.28113 0 1616500 -389.28113 -389.28113 0.042636748 -0.009340652 -0.094577104 0.231828 -389.28113 0 1616600 -389.28113 -389.28113 0.08440798 0.09253968 0.16468761 -0.0040033512 -389.28113 0 1616700 -389.28113 -389.28113 0.000345736 0.008912653 -0.0014775441 -0.0063979009 -389.28113 0 1616800 -389.28113 -389.28113 9.1017852e-06 -7.1566854e-05 -1.3341244e-05 0.00011221345 -389.28113 0 1616900 -389.28113 -389.28113 -5.0719206e-06 -5.295201e-06 -4.2492197e-06 -5.671341e-06 -389.28113 0 1617000 -389.28113 -389.28113 2.9077796e-07 9.3457821e-07 1.0795535e-07 -1.7019968e-07 -389.28113 0 1617100 -389.28113 -389.28113 9.4825215e-09 -6.5930766e-09 -2.1297433e-08 5.6338074e-08 -389.28113 0 1617171 -389.28113 -389.28113 4.2181062e-09 9.8063853e-10 -5.3126126e-09 1.6986293e-08 -389.28113 0 Loop time of 0.518709 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 = -389.281069119 -389.281129456 -389.281129456 Force two-norm initial, final = 0.102668 2.19889e-11 Force max component initial, final = 0.0832916 2.01781e-11 Final line search alpha, max atom move = 1 2.01781e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44902 | 0.44902 | 0.44902 | 0.0 | 86.56 Neigh | 0.004149 | 0.004149 | 0.004149 | 0.0 | 0.80 Comm | 0.015583 | 0.015583 | 0.015583 | 0.0 | 3.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.13 Other | | 0.04914 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1617171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617171 -389.29259 -389.29259 -39.950587 -114.22577 -37.687678 32.061691 -389.29259 0 1617200 -389.29274 -389.29274 -2.339958 -1.3001281 -3.868022 -1.8517239 -389.29274 0 1617300 -389.29274 -389.29274 -0.17855065 -0.24925466 0.40519672 -0.69159401 -389.29274 0 1617400 -389.29274 -389.29274 -0.079821759 0.085644564 -0.023359591 -0.30175025 -389.29274 0 1617500 -389.29274 -389.29274 -0.024344357 0.046845615 -0.062335094 -0.05754359 -389.29274 0 1617600 -389.29274 -389.29274 -0.00022522245 0.01912716 -0.0064369381 -0.013365889 -389.29274 0 1617700 -389.29274 -389.29274 0.00014595238 -0.00013397658 0.00023556819 0.00033626554 -389.29274 0 1617730 -389.29274 -389.29274 4.3893945e-06 1.0861517e-05 2.5948841e-06 -2.8821767e-07 -389.29274 0 Loop time of 0.33528 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 = -389.292586739 -389.292739062 -389.292739062 Force two-norm initial, final = 0.156152 1.94174e-08 Force max component initial, final = 0.135703 1.29052e-08 Final line search alpha, max atom move = 1 1.29052e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29074 | 0.29074 | 0.29074 | 0.0 | 86.71 Neigh | 0.0020428 | 0.0020428 | 0.0020428 | 0.0 | 0.61 Comm | 0.0099509 | 0.0099509 | 0.0099509 | 0.0 | 2.97 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.13 Other | | 0.03201 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 7 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 : 1617730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617730 -389.31449 -389.31449 47.162918 73.982185 -16.129361 83.63593 -389.31449 0 1617800 -389.31461 -389.31461 1.0568936 1.1114772 0.9058619 1.1533418 -389.31461 0 1617900 -389.31461 -389.31461 -0.016864859 -0.0023761999 0.22626428 -0.27448266 -389.31461 0 1618000 -389.31461 -389.31461 0.23726716 0.2493947 0.37935724 0.083049542 -389.31461 0 1618100 -389.31461 -389.31461 -0.018805821 0.024096801 0.039540442 -0.12005471 -389.31461 0 1618200 -389.31461 -389.31461 0.001960936 0.0022551793 0.0017559846 0.0018716442 -389.31461 0 1618300 -389.31461 -389.31461 -1.3902785e-05 -0.00078606674 0.0004559353 0.00028842308 -389.31461 0 1618400 -389.31461 -389.31461 -1.0807737e-05 6.0213534e-06 1.8127988e-06 -4.0257362e-05 -389.31461 0 1618500 -389.31461 -389.31461 1.0852469e-07 2.5746539e-08 1.8886996e-07 1.1095758e-07 -389.31461 0 1618600 -389.31461 -389.31461 7.8846495e-10 -6.675395e-09 -9.6561871e-09 1.8696977e-08 -389.31461 0 1618643 -389.31461 -389.31461 -1.5578973e-08 -1.5908594e-08 -1.0522367e-08 -2.030596e-08 -389.31461 0 Loop time of 0.540485 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314487154 -389.314614689 -389.314614689 Force two-norm initial, final = 0.140847 3.33407e-11 Force max component initial, final = 0.0993573 2.41224e-11 Final line search alpha, max atom move = 1 2.41224e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46653 | 0.46653 | 0.46653 | 0.0 | 86.32 Neigh | 0.0058975 | 0.0058975 | 0.0058975 | 0.0 | 1.09 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 3.01 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.13 Other | | 0.05095 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1618643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618643 -389.34331 -389.34331 98.968182 165.90171 -3.9095393 134.91238 -389.34331 0 1618700 -389.34348 -389.34348 3.7311256 6.709151 0.30484853 4.1793774 -389.34348 0 1618800 -389.34348 -389.34348 0.9037733 1.8398473 0.47678666 0.39468596 -389.34348 0 1618900 -389.34348 -389.34348 0.7633451 0.21690949 0.99554005 1.0775858 -389.34348 0 1619000 -389.34348 -389.34348 1.5818884 4.0103074 -2.1954109 2.9307688 -389.34348 0 1619100 -389.34348 -389.34348 -0.2143069 -0.21163399 -0.20549189 -0.22579483 -389.34348 0 1619200 -389.34348 -389.34348 -0.001335239 -0.0026749623 0.00099462551 -0.0023253803 -389.34348 0 1619300 -389.34348 -389.34348 6.3658176e-05 -0.0035300022 0.0044030075 -0.00068203081 -389.34348 0 1619400 -389.34348 -389.34348 1.9716358e-05 1.6174595e-05 3.0281434e-05 1.2693046e-05 -389.34348 0 1619406 -389.34348 -389.34348 3.3501998e-06 -1.1120018e-05 -8.6687715e-06 2.9839389e-05 -389.34348 0 Loop time of 0.456592 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343309807 -389.343483203 -389.343483203 Force two-norm initial, final = 0.257408 1.63858e-07 Force max component initial, final = 0.1971 4.88692e-08 Final line search alpha, max atom move = 1 4.88692e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39228 | 0.39228 | 0.39228 | 0.0 | 85.92 Neigh | 0.0067861 | 0.0067861 | 0.0067861 | 0.0 | 1.49 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 3.02 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.14 Other | | 0.04297 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1619406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619406 -389.37502 -389.37502 111.32808 147.86642 4.860846 181.25697 -389.37502 0 1619500 -389.37529 -389.37529 2.8321864 3.5591342 3.8393392 1.0980857 -389.37529 0 1619600 -389.37529 -389.37529 -0.72194202 -1.2123586 -0.26338955 -0.69007791 -389.37529 0 1619700 -389.37529 -389.37529 1.497033 1.7531881 0.90585143 1.8320596 -389.37529 0 1619800 -389.37529 -389.37529 -0.027777381 -0.011941237 -0.030358304 -0.041032604 -389.37529 0 1619900 -389.37529 -389.37529 0.0024075682 -0.0026128293 -0.00018716567 0.0100227 -389.37529 0 1620000 -389.37529 -389.37529 0.00015130878 0.004074908 0.0032143962 -0.0068353778 -389.37529 0 1620051 -389.37529 -389.37529 0.035792593 0.04228769 0.039734143 0.025355947 -389.37529 0 Loop time of 0.395317 on 1 procs for 645 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 = -389.375022679 -389.375289324 -389.375289324 Force two-norm initial, final = 0.281972 7.80059e-05 Force max component initial, final = 0.215372 5.02505e-05 Final line search alpha, max atom move = 1 5.02505e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33313 | 0.33313 | 0.33313 | 0.0 | 84.27 Neigh | 0.012628 | 0.012628 | 0.012628 | 0.0 | 3.19 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 3.09 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.03674 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1620051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620051 -389.40562 -389.40562 -52.445266 3.9505274 -15.165432 -146.12089 -389.40562 0 1620100 -389.40603 -389.40603 7.2583155 -2.4773241 17.806716 6.4455541 -389.40603 0 1620200 -389.40606 -389.40606 0.40579189 0.12236758 0.2909241 0.804084 -389.40606 0 1620300 -389.40606 -389.40606 0.17311728 0.2071682 0.15690198 0.15528167 -389.40606 0 1620400 -389.40606 -389.40606 0.11115126 0.15891385 0.10609832 0.068441629 -389.40606 0 1620500 -389.40606 -389.40606 -4.9540824e-05 -0.0030585313 0.003219613 -0.00030970422 -389.40606 0 1620600 -389.40606 -389.40606 -1.9462861e-06 -6.5569388e-07 7.3026993e-06 -1.2485864e-05 -389.40606 0 1620607 -389.40606 -389.40606 2.672121e-05 8.719923e-05 3.5347959e-05 -4.2383558e-05 -389.40606 0 Loop time of 0.344607 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 = -389.405616374 -389.406061468 -389.406061468 Force two-norm initial, final = 0.184477 1.29077e-07 Force max component initial, final = 0.173652 1.03611e-07 Final line search alpha, max atom move = 1 1.03611e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28514 | 0.28514 | 0.28514 | 0.0 | 82.74 Neigh | 0.016313 | 0.016313 | 0.016313 | 0.0 | 4.73 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 3.19 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.12 Other | | 0.03164 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 52 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 : 1620607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620607 -389.43124 -389.43124 -71.598521 -33.547444 -13.208846 -168.03927 -389.43124 0 1620700 -389.43165 -389.43165 18.325108 11.406763 24.960522 18.608038 -389.43165 0 1620800 -389.43165 -389.43165 -0.32401109 -0.55614531 0.075264046 -0.49115199 -389.43165 0 1620900 -389.43165 -389.43165 -0.36636648 -0.32868267 -0.49421257 -0.27620419 -389.43165 0 1621000 -389.43165 -389.43165 0.42413859 0.23360953 0.58016049 0.45864575 -389.43165 0 1621100 -389.43165 -389.43165 -0.019354095 -0.0012022466 -0.023385531 -0.033474507 -389.43165 0 1621200 -389.43165 -389.43165 -0.00021008074 -0.00013602128 -0.00027965917 -0.00021456176 -389.43165 0 1621252 -389.43165 -389.43165 -0.00042262991 -0.00016098982 -0.0011392223 3.2322452e-05 -389.43165 0 Loop time of 0.408258 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 = -389.431236868 -389.431651415 -389.431651415 Force two-norm initial, final = 0.210119 1.45263e-06 Force max component initial, final = 0.199675 1.3534e-06 Final line search alpha, max atom move = 1 1.3534e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33636 | 0.33636 | 0.33636 | 0.0 | 82.39 Neigh | 0.0206 | 0.0206 | 0.0206 | 0.0 | 5.05 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 3.22 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.12 Other | | 0.03759 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 1621252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621252 -389.44529 -389.44529 -14.994384 -10.783779 -18.238421 -15.960953 -389.44529 0 1621300 -389.44533 -389.44533 -0.21957656 -1.3144331 0.45822882 0.19747459 -389.44533 0 1621400 -389.44533 -389.44533 -0.0083858507 0.053494745 -0.080172507 0.0015202095 -389.44533 0 1621500 -389.44533 -389.44533 0.0085926864 0.012401823 0.0081161469 0.0052600898 -389.44533 0 1621578 -389.44533 -389.44533 7.9996734e-05 6.3349235e-05 0.00011844509 5.819588e-05 -389.44533 0 Loop time of 0.203673 on 1 procs for 326 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445294207 -389.445332607 -389.445332607 Force two-norm initial, final = 0.0382832 2.58624e-07 Force max component initial, final = 0.0216688 1.40721e-07 Final line search alpha, max atom move = 1 1.40721e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17346 | 0.17346 | 0.17346 | 0.0 | 85.17 Neigh | 0.003834 | 0.003834 | 0.003834 | 0.0 | 1.88 Comm | 0.0063658 | 0.0063658 | 0.0063658 | 0.0 | 3.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.13 Other | | 0.01971 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621578 -389.44238 -389.44238 -72.437325 -60.529738 -46.406102 -110.37614 -389.44238 0 1621600 -389.44246 -389.44246 3.6367146 4.0422478 5.4050866 1.4628095 -389.44246 0 1621700 -389.44249 -389.44249 0.19453374 0.22214158 -0.093898769 0.45535842 -389.44249 0 1621800 -389.44249 -389.44249 0.088622764 0.10229578 0.072465741 0.091106774 -389.44249 0 1621900 -389.44249 -389.44249 0.0072399333 -0.0026551032 0.00905945 0.015315453 -389.44249 0 1621961 -389.44249 -389.44249 -0.00070203531 -0.00085922468 -0.00027715914 -0.00096972212 -389.44249 0 Loop time of 0.247068 on 1 procs for 383 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 = -389.442383319 -389.442486662 -389.442486662 Force two-norm initial, final = 0.160427 1.81967e-06 Force max component initial, final = 0.131133 1.15209e-06 Final line search alpha, max atom move = 1 1.15209e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20003 | 0.20003 | 0.20003 | 0.0 | 80.96 Neigh | 0.016157 | 0.016157 | 0.016157 | 0.0 | 6.54 Comm | 0.0079067 | 0.0079067 | 0.0079067 | 0.0 | 3.20 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.13 Other | | 0.0226 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1621961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621961 -389.41769 -389.41769 -149.60239 -156.31535 -54.504419 -237.98741 -389.41769 0 1622000 -389.41795 -389.41795 3.0557645 7.763979 -3.2515353 4.6548499 -389.41795 0 1622100 -389.41798 -389.41798 2.1351877 5.2656545 -0.12718704 1.2670955 -389.41798 0 1622200 -389.41798 -389.41798 0.2132677 0.016865949 0.3573038 0.26563334 -389.41798 0 1622300 -389.41798 -389.41798 0.081758317 0.22439678 -0.022377248 0.043255417 -389.41798 0 1622400 -389.41798 -389.41798 -0.009395209 -0.080994163 -0.014064145 0.066872681 -389.41798 0 1622500 -389.41798 -389.41798 0.0010079876 0.0038323375 -0.0047955831 0.0039872083 -389.41798 0 1622600 -389.41798 -389.41798 -2.5196216e-06 -7.7298011e-05 -2.6508722e-05 9.6247868e-05 -389.41798 0 1622700 -389.41798 -389.41798 1.5511897e-07 2.875987e-07 -6.9582811e-08 2.4734103e-07 -389.41798 0 1622774 -389.41798 -389.41798 -1.7908257e-09 -7.4392659e-09 1.8434297e-09 2.2335927e-10 -389.41798 0 Loop time of 0.491632 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417686541 -389.417984555 -389.417984555 Force two-norm initial, final = 0.345712 1.53481e-11 Force max component initial, final = 0.282706 8.83575e-12 Final line search alpha, max atom move = 1 8.83575e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41618 | 0.41618 | 0.41618 | 0.0 | 84.65 Neigh | 0.014823 | 0.014823 | 0.014823 | 0.0 | 3.02 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04483 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1622774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622774 -389.36266 -389.36266 31.63418 -34.663716 -18.998776 148.56503 -389.36266 0 1622800 -389.36368 -389.36368 3.2087914 4.5988599 4.0718899 0.95562427 -389.36368 0 1622900 -389.3637 -389.3637 -0.56441433 -1.038094 -0.32545474 -0.32969428 -389.3637 0 1623000 -389.3637 -389.3637 -0.10406815 -0.15772636 -0.16120322 0.0067251241 -389.3637 0 1623100 -389.3637 -389.3637 -0.1093296 -0.21033463 -0.12692387 0.0092697037 -389.3637 0 1623200 -389.3637 -389.3637 -0.0073761848 -0.0093407637 -0.0022698663 -0.010517924 -389.3637 0 1623300 -389.3637 -389.3637 -0.017327061 -0.02330943 -0.0013059553 -0.027365799 -389.3637 0 1623336 -389.3637 -389.3637 -0.0034676351 -0.0061211958 0.0015855803 -0.0058672899 -389.3637 0 Loop time of 0.345082 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362657707 -389.363696391 -389.363696391 Force two-norm initial, final = 0.223098 1.08446e-05 Force max component initial, final = 0.176444 7.27113e-06 Final line search alpha, max atom move = 1 7.27113e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29037 | 0.29037 | 0.29037 | 0.0 | 84.15 Neigh | 0.0119 | 0.0119 | 0.0119 | 0.0 | 3.45 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 3.07 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.04 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.12 Other | | 0.03164 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1623336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623336 -389.27898 -389.27898 188.03133 85.731885 26.55846 451.80364 -389.27898 0 1623400 -389.28255 -389.28255 -16.626388 -27.646346 4.021602 -26.254421 -389.28255 0 1623500 -389.28258 -389.28258 0.51474835 1.7444102 0.66170569 -0.86187085 -389.28258 0 1623600 -389.28258 -389.28258 -0.071540696 -0.075694707 -0.18343776 0.044510376 -389.28258 0 1623700 -389.28258 -389.28258 0.99313059 1.0013424 1.1305179 0.84753143 -389.28258 0 1623800 -389.28258 -389.28258 0.0042243935 0.00076604 0.018047916 -0.0061407759 -389.28258 0 1623900 -389.28258 -389.28258 0.00010089008 8.2739281e-05 9.6671089e-05 0.00012325986 -389.28258 0 1624000 -389.28258 -389.28258 1.6446657e-06 1.0722447e-06 2.0287286e-06 1.8330238e-06 -389.28258 0 1624100 -389.28258 -389.28258 6.9400245e-08 2.7295908e-08 1.7633049e-07 4.5743391e-09 -389.28258 0 1624192 -389.28258 -389.28258 3.9088698e-09 6.3768763e-09 3.5364754e-09 1.8132578e-09 -389.28258 0 Loop time of 0.534753 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278980101 -389.282580366 -389.282580366 Force two-norm initial, final = 0.592175 1.25191e-11 Force max component initial, final = 0.536614 7.57691e-12 Final line search alpha, max atom move = 1 7.57691e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44511 | 0.44511 | 0.44511 | 0.0 | 83.24 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 4.41 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 3.13 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.04856 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1624192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624192 -389.17708 -389.17708 337.09572 215.52331 95.365656 700.39819 -389.17708 0 1624200 -389.18286 -389.18286 -110.68459 -79.988368 -149.29418 -102.77122 -389.18286 0 1624300 -389.18391 -389.18391 -4.5663619 1.2132105 -9.059792 -5.8525041 -389.18391 0 1624400 -389.18393 -389.18393 -0.13573116 0.17811331 -0.46872456 -0.11658223 -389.18393 0 1624500 -389.18393 -389.18393 0.014575236 -0.074135991 0.010042787 0.10781891 -389.18393 0 1624600 -389.18393 -389.18393 -0.14058151 -0.11163017 -0.14884658 -0.16126778 -389.18393 0 1624700 -389.18393 -389.18393 -0.0056865886 -0.00452805 -0.0049400225 -0.0075916934 -389.18393 0 1624729 -389.18393 -389.18393 0.001182168 -0.00034089075 0.0013684261 0.0025189687 -389.18393 0 Loop time of 0.346935 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177081206 -389.183930655 -389.183930655 Force two-norm initial, final = 0.928976 1.09647e-05 Force max component initial, final = 0.83209 2.99242e-06 Final line search alpha, max atom move = 1 2.99242e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29225 | 0.29225 | 0.29225 | 0.0 | 84.24 Neigh | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.76 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.02 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.13 Other | | 0.03064 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1624729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624729 -389.06595 -389.06595 322.45227 122.47631 56.338881 788.54163 -389.06595 0 1624800 -389.07401 -389.07401 -41.524197 -43.929963 -50.148498 -30.494131 -389.07401 0 1624900 -389.07417 -389.07417 -4.1354812 -9.229096 0.33892165 -3.5162692 -389.07417 0 1625000 -389.07418 -389.07418 3.4071857 3.9419344 4.9700684 1.3095545 -389.07418 0 1625100 -389.07418 -389.07418 0.23634164 -0.12434712 0.22931916 0.60405289 -389.07418 0 1625200 -389.07418 -389.07418 0.016897495 0.0089397663 -0.001346598 0.043099318 -389.07418 0 1625300 -389.07418 -389.07418 0.013867587 0.01215276 0.0065490228 0.022900978 -389.07418 0 1625400 -389.07418 -389.07418 0.00046037873 0.00038273826 0.00014532478 0.00085307314 -389.07418 0 1625452 -389.07418 -389.07418 -1.0231667e-06 -1.1321824e-06 -8.335138e-07 -1.1038039e-06 -389.07418 0 Loop time of 0.492555 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065946064 -389.074181678 -389.074181678 Force two-norm initial, final = 1.00365 1.64808e-08 Force max component initial, final = 0.937245 3.71143e-09 Final line search alpha, max atom move = 1 3.71143e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 78.03 Neigh | 0.047273 | 0.047273 | 0.047273 | 0.0 | 9.60 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 3.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.04359 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 155 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625452 -388.95087 -388.95087 430.10083 236.37027 139.12758 914.80465 -388.95087 0 1625500 -388.96141 -388.96141 21.736454 13.077391 28.57673 23.555241 -388.96141 0 1625600 -388.96181 -388.96181 -15.133008 5.1902838 -27.535496 -23.053813 -388.96181 0 1625700 -388.96183 -388.96183 -0.78441586 -0.071174991 -0.4660382 -1.8160344 -388.96183 0 1625800 -388.96183 -388.96183 -0.78078009 0.45015864 -0.15242505 -2.6400739 -388.96183 0 1625900 -388.96183 -388.96183 -0.28681311 0.16317625 -0.70992878 -0.3136868 -388.96183 0 1626000 -388.96183 -388.96183 -0.13386772 -0.28206165 0.004117411 -0.12365891 -388.96183 0 1626100 -388.96183 -388.96183 -0.12683151 -0.017626326 -0.35084663 -0.012021572 -388.96183 0 1626168 -388.96183 -388.96183 0.027728189 0.025116345 0.027533263 0.030534957 -388.96183 0 Loop time of 0.468105 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95086767 -388.961827835 -388.961827835 Force two-norm initial, final = 1.18785 7.96285e-05 Force max component initial, final = 1.08789 3.63103e-05 Final line search alpha, max atom move = 1 3.63103e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3725 | 0.3725 | 0.3725 | 0.0 | 79.58 Neigh | 0.037728 | 0.037728 | 0.037728 | 0.0 | 8.06 Comm | 0.015467 | 0.015467 | 0.015467 | 0.0 | 3.30 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.12 Other | | 0.04174 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 1626168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626168 -388.84562 -388.84562 498.84509 384.04378 209.75287 902.73863 -388.84562 0 1626200 -388.85636 -388.85636 8.1502006 -41.235187 45.816911 19.868878 -388.85636 0 1626300 -388.85708 -388.85708 6.5119045 8.5357148 3.6168118 7.383187 -388.85708 0 1626400 -388.85709 -388.85709 0.28695688 0.24269096 -0.091467675 0.70964734 -388.85709 0 1626500 -388.85709 -388.85709 0.04553611 0.024067605 0.05371236 0.058828364 -388.85709 0 1626537 -388.85709 -388.85709 0.029963647 0.026747909 0.032703407 0.030439623 -388.85709 0 Loop time of 0.244481 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.845617083 -388.857094802 -388.857094802 Force two-norm initial, final = 1.24453 7.62435e-05 Force max component initial, final = 1.07432 3.89477e-05 Final line search alpha, max atom move = 1 3.89477e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19074 | 0.19074 | 0.19074 | 0.0 | 78.02 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 9.66 Comm | 0.0083113 | 0.0083113 | 0.0083113 | 0.0 | 3.40 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.12 Other | | 0.02146 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626537 -388.75709 -388.75709 444.45678 296.39557 203.08471 833.89005 -388.75709 0 1626600 -388.7675 -388.7675 1.7239834 20.358791 -4.7035535 -10.483287 -388.7675 0 1626700 -388.76788 -388.76788 -16.762728 -22.81709 -11.47054 -16.000555 -388.76788 0 1626800 -388.76789 -388.76789 -0.34132977 0.57583603 -2.0197396 0.41991431 -388.76789 0 1626900 -388.76789 -388.76789 -0.28936713 -0.15440562 -0.090895774 -0.6228 -388.76789 0 1627000 -388.76789 -388.76789 -9.2117337e-05 -0.0085553919 0.0039265181 0.0043525218 -388.76789 0 1627100 -388.76789 -388.76789 7.376438e-05 7.5182608e-05 0.000108418 3.7692529e-05 -388.76789 0 1627163 -388.76789 -388.76789 2.8645592e-06 1.0619393e-05 -1.8563951e-05 1.6538236e-05 -388.76789 0 Loop time of 0.410271 on 1 procs for 626 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 = -388.757088232 -388.767886619 -388.767886619 Force two-norm initial, final = 1.12575 3.23124e-08 Force max component initial, final = 0.993249 2.21299e-08 Final line search alpha, max atom move = 1 2.21299e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3302 | 0.3302 | 0.3302 | 0.0 | 80.48 Neigh | 0.030668 | 0.030668 | 0.030668 | 0.0 | 7.48 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.22 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.03564 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 1627163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627163 -388.68542 -388.68542 377.53924 320.80435 109.79939 702.01398 -388.68542 0 1627200 -388.69407 -388.69407 183.09216 108.06494 253.60976 187.60178 -388.69407 0 1627300 -388.69574 -388.69574 -23.049669 10.193353 -64.364485 -14.977875 -388.69574 0 1627400 -388.69577 -388.69577 -6.3629598 -3.9671537 -9.0287792 -6.0929465 -388.69577 0 1627500 -388.69577 -388.69577 0.38219654 0.29579862 0.42080471 0.42998629 -388.69577 0 1627600 -388.69577 -388.69577 -0.027753034 -0.046613738 -0.021645062 -0.015000301 -388.69577 0 1627700 -388.69577 -388.69577 -1.5991621e-06 -4.106808e-06 -5.9425004e-06 5.2518222e-06 -388.69577 0 1627800 -388.69577 -388.69577 -3.7772619e-08 -8.2937394e-08 -2.8582041e-08 -1.7984212e-09 -388.69577 0 1627900 -388.69577 -388.69577 -1.1346234e-08 -4.4071381e-09 -2.265744e-08 -6.9741233e-09 -388.69577 0 1627910 -388.69577 -388.69577 -2.9552521e-09 6.2135719e-10 -2.4813004e-09 -7.0058131e-09 -388.69577 0 Loop time of 0.454751 on 1 procs for 747 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 = -388.685418434 -388.695768489 -388.695768489 Force two-norm initial, final = 0.966247 1.5751e-11 Force max component initial, final = 0.836893 8.35071e-12 Final line search alpha, max atom move = 1 8.35071e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38185 | 0.38185 | 0.38185 | 0.0 | 83.97 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 3.40 Comm | 0.014231 | 0.014231 | 0.014231 | 0.0 | 3.13 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.04252 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1627910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627910 -388.63585 -388.63585 308.06097 313.28661 98.589451 512.30685 -388.63585 0 1628000 -388.64631 -388.64631 32.551064 79.03912 -25.128094 43.742165 -388.64631 0 1628100 -388.64672 -388.64672 -1.8921302 -4.3817552 -0.15697874 -1.1376567 -388.64672 0 1628200 -388.64672 -388.64672 2.2524686 0.26102552 2.3265499 4.1698305 -388.64672 0 1628300 -388.64673 -388.64673 0.083199384 -0.48759925 0.51543903 0.22175837 -388.64673 0 1628400 -388.64673 -388.64673 0.17404581 0.32015954 0.073233519 0.12874437 -388.64673 0 1628500 -388.64673 -388.64673 0.026536718 -0.039065119 0.053083008 0.065592264 -388.64673 0 1628600 -388.64673 -388.64673 0.085801437 0.084922828 0.074031817 0.098449666 -388.64673 0 1628700 -388.64673 -388.64673 0.0076946706 0.0078365635 0.0073966001 0.0078508483 -388.64673 0 1628800 -388.64673 -388.64673 0.00011624625 0.00015124685 0.00011378539 8.3706514e-05 -388.64673 0 1628900 -388.64673 -388.64673 -4.6836627e-07 -1.4255845e-06 -6.8140356e-07 7.0188923e-07 -388.64673 0 1629000 -388.64673 -388.64673 1.3156508e-07 1.3208343e-07 1.411061e-07 1.2150572e-07 -388.64673 0 1629100 -388.64673 -388.64673 -1.1195896e-08 -5.0201718e-09 -1.5891997e-08 -1.267552e-08 -388.64673 0 1629107 -388.64673 -388.64673 1.2340388e-08 -9.7618373e-09 3.5764167e-08 1.1018834e-08 -388.64673 0 Loop time of 0.712741 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635848131 -388.646725835 -388.646725835 Force two-norm initial, final = 0.756243 4.7635e-11 Force max component initial, final = 0.611359 4.27392e-11 Final line search alpha, max atom move = 1 4.27392e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60223 | 0.60223 | 0.60223 | 0.0 | 84.50 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 2.82 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 3.14 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.13 Other | | 0.06692 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629107 -388.60845 -388.60845 269.67458 306.8339 69.683371 432.50645 -388.60845 0 1629200 -388.61539 -388.61539 -23.914769 27.650459 -45.619007 -53.775759 -388.61539 0 1629300 -388.6157 -388.6157 -28.862696 -49.157182 -12.289654 -25.141251 -388.6157 0 1629400 -388.61573 -388.61573 1.6168611 1.5856212 1.7624235 1.5025386 -388.61573 0 1629500 -388.61573 -388.61573 -0.012925465 -0.00023173422 -0.020778444 -0.017766216 -388.61573 0 1629600 -388.61573 -388.61573 -0.004026478 -0.0045348687 -0.0048044163 -0.0027401488 -388.61573 0 1629700 -388.61573 -388.61573 -0.0012359448 -0.0012280505 -0.0013527195 -0.0011270645 -388.61573 0 1629800 -388.61573 -388.61573 -1.6423171e-06 -2.6930814e-05 1.5542651e-05 6.4612112e-06 -388.61573 0 1629900 -388.61573 -388.61573 -9.1081162e-08 3.808176e-07 2.3949568e-07 -8.9355677e-07 -388.61573 0 1630000 -388.61573 -388.61573 8.7979043e-10 6.5015357e-09 1.6366377e-09 -5.4988021e-09 -388.61573 0 1630036 -388.61573 -388.61573 -5.9324664e-09 -6.4094922e-09 -6.289892e-09 -5.098015e-09 -388.61573 0 Loop time of 0.583722 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608448003 -388.615733634 -388.615733634 Force two-norm initial, final = 0.660879 1.44423e-11 Force max component initial, final = 0.516725 7.66414e-12 Final line search alpha, max atom move = 1 7.66414e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46981 | 0.46981 | 0.46981 | 0.0 | 80.48 Neigh | 0.041564 | 0.041564 | 0.041564 | 0.0 | 7.12 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 3.29 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.12 Other | | 0.0523 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 141 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 : 1630036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630036 -388.59746 -388.59746 341.64027 438.97188 93.085908 492.86303 -388.59746 0 1630100 -388.61369 -388.61369 -3.0644389 -2.16933 84.623607 -91.647593 -388.61369 0 1630200 -388.61623 -388.61623 -47.584217 94.246251 -122.81357 -114.18533 -388.61623 0 1630300 -388.61719 -388.61719 -0.51807222 -1.1002023 1.8685384 -2.3225528 -388.61719 0 1630400 -388.6172 -388.6172 -0.08171077 0.23807319 -0.7850582 0.3018527 -388.6172 0 1630500 -388.61721 -388.61721 0.032573322 0.14000129 0.032245952 -0.074527273 -388.61721 0 1630600 -388.61721 -388.61721 -0.041304831 -0.16667864 -0.095498488 0.13826264 -388.61721 0 1630700 -388.61721 -388.61721 -0.10454053 -0.058398544 -0.1445692 -0.11065386 -388.61721 0 1630800 -388.61721 -388.61721 -0.0073655506 -0.0061360414 -0.0085022401 -0.0074583702 -388.61721 0 1630900 -388.61721 -388.61721 -3.3820511e-05 -0.00026857948 -0.00034036086 0.0005074788 -388.61721 0 1631000 -388.61721 -388.61721 5.7037877e-07 2.4293964e-07 -2.7983269e-07 1.7480294e-06 -388.61721 0 1631100 -388.61721 -388.61721 -6.9698986e-08 1.1198154e-07 -7.970647e-08 -2.4137203e-07 -388.61721 0 1631200 -388.61721 -388.61721 -3.9996549e-09 -4.5252158e-09 -2.4475484e-10 -7.228994e-09 -388.61721 0 1631225 -388.61721 -388.61721 2.9158372e-09 2.8565851e-09 3.9377197e-09 1.9532068e-09 -388.61721 0 Loop time of 0.77509 on 1 procs for 1189 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597456955 -388.617211622 -388.617211622 Force two-norm initial, final = 0.812164 8.36971e-12 Force max component initial, final = 0.589435 4.72413e-12 Final line search alpha, max atom move = 1 4.72413e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61424 | 0.61424 | 0.61424 | 0.0 | 79.25 Neigh | 0.057714 | 0.057714 | 0.057714 | 0.0 | 7.45 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 3.29 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.12 Other | | 0.07652 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 180 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 : 1631225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631225 -388.62754 -388.62754 192.33931 180.08484 137.23002 259.70308 -388.62754 0 1631300 -388.62911 -388.62911 -9.0451242 -11.534282 -6.8758469 -8.7252433 -388.62911 0 1631400 -388.62921 -388.62921 18.874371 23.440525 17.373557 15.809031 -388.62921 0 1631500 -388.62921 -388.62921 -0.40532912 -0.24926274 -0.52997507 -0.43674953 -388.62921 0 1631600 -388.62922 -388.62922 -0.58208382 -0.46671044 -0.7434495 -0.53609151 -388.62922 0 1631700 -388.62922 -388.62922 -0.016155979 -0.024904252 -0.0043781749 -0.019185512 -388.62922 0 1631800 -388.62922 -388.62922 -0.0038551727 -0.0033439891 -0.0044337165 -0.0037878124 -388.62922 0 1631868 -388.62922 -388.62922 -2.4862309e-05 -2.2937149e-05 -4.0683526e-05 -1.0966253e-05 -388.62922 0 Loop time of 0.418681 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 = -388.627539992 -388.629215408 -388.629215408 Force two-norm initial, final = 0.419639 3.49601e-07 Force max component initial, final = 0.311412 9.53833e-08 Final line search alpha, max atom move = 1 9.53833e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33558 | 0.33558 | 0.33558 | 0.0 | 80.15 Neigh | 0.029775 | 0.029775 | 0.029775 | 0.0 | 7.11 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 3.33 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.03877 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1631868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631868 -388.63596 -388.63596 96.52642 91.988574 73.606545 123.98414 -388.63596 0 1631900 -388.63621 -388.63621 39.025051 44.823802 58.606375 13.644974 -388.63621 0 1632000 -388.63628 -388.63628 0.23866501 2.3387433 -1.6064791 -0.016269145 -388.63628 0 1632100 -388.63628 -388.63628 -0.1500316 -0.25234749 -0.11994699 -0.077800323 -388.63628 0 1632200 -388.63628 -388.63628 -0.01475891 0.029256879 -0.047546517 -0.025987092 -388.63628 0 1632300 -388.63628 -388.63628 0.0048157076 0.012393099 0.0053488321 -0.0032948079 -388.63628 0 1632400 -388.63628 -388.63628 -0.069537453 -0.072201453 -0.071838492 -0.064572415 -388.63628 0 1632432 -388.63628 -388.63628 -0.0019956456 -0.0043729808 -0.002701284 0.0010873282 -388.63628 0 Loop time of 0.340831 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63595813 -388.636276016 -388.636276016 Force two-norm initial, final = 0.208043 1.36113e-05 Force max component initial, final = 0.148755 5.24764e-06 Final line search alpha, max atom move = 1 5.24764e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28532 | 0.28532 | 0.28532 | 0.0 | 83.71 Neigh | 0.012087 | 0.012087 | 0.012087 | 0.0 | 3.55 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.17 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.13 Other | | 0.03207 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1632432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632432 -388.63368 -388.63368 -19.398157 -24.11495 -5.2187235 -28.860797 -388.63368 0 1632500 -388.6337 -388.6337 1.3055664 1.212158 1.5004807 1.2040604 -388.6337 0 1632600 -388.6337 -388.6337 0.020050462 -0.070686609 0.058676581 0.072161414 -388.6337 0 1632700 -388.6337 -388.6337 0.0085039658 0.0071883231 0.010589057 0.0077345173 -388.6337 0 1632800 -388.6337 -388.6337 1.8912654e-06 3.568421e-06 7.6160533e-06 -5.510678e-06 -388.6337 0 1632840 -388.6337 -388.6337 1.1009962e-06 1.0496101e-05 -1.330691e-05 6.1137972e-06 -388.6337 0 Loop time of 0.237244 on 1 procs for 408 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 = -388.633682176 -388.633699857 -388.633699857 Force two-norm initial, final = 0.046243 1.26285e-07 Force max component initial, final = 0.0346351 3.39455e-08 Final line search alpha, max atom move = 1 3.39455e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20387 | 0.20387 | 0.20387 | 0.0 | 85.93 Neigh | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 1.02 Comm | 0.0074086 | 0.0074086 | 0.0074086 | 0.0 | 3.12 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.13 Other | | 0.02315 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1632840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632840 -388.62249 -388.62249 -153.74212 -143.68185 -123.14841 -194.39608 -388.62249 0 1632900 -388.62338 -388.62338 -24.980688 -28.61213 -23.976833 -22.353101 -388.62338 0 1633000 -388.62343 -388.62343 2.2619028 -2.4576136 6.8542528 2.3890691 -388.62343 0 1633100 -388.62344 -388.62344 -0.017583312 -0.067279498 0.028287911 -0.013758348 -388.62344 0 1633200 -388.62344 -388.62344 -0.030377188 -0.094323084 0.11319051 -0.10999899 -388.62344 0 1633300 -388.62344 -388.62344 -0.022059016 -0.083090617 -0.009387671 0.026301239 -388.62344 0 1633400 -388.62344 -388.62344 -0.10071925 -0.028511838 -0.11905562 -0.15459028 -388.62344 0 1633492 -388.62344 -388.62344 -0.0089177534 0.009135389 -0.011510765 -0.024377885 -388.62344 0 Loop time of 0.396282 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622485919 -388.623436947 -388.623436947 Force two-norm initial, final = 0.329908 3.90859e-05 Force max component initial, final = 0.233277 2.9249e-05 Final line search alpha, max atom move = 1 2.9249e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33109 | 0.33109 | 0.33109 | 0.0 | 83.55 Neigh | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.70 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 3.16 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.13 Other | | 0.03741 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 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 : 1633492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633492 -388.60826 -388.60826 -213.40252 -209.38056 -136.29278 -294.53423 -388.60826 0 1633500 -388.60948 -388.60948 -117.88249 -221.8271 101.73296 -233.55333 -388.60948 0 1633600 -388.61402 -388.61402 -3.631338 -3.0146028 -3.810712 -4.068699 -388.61402 0 1633700 -388.6147 -388.6147 1.8172364 2.0301061 2.3314868 1.0901162 -388.6147 0 1633800 -388.61472 -388.61472 6.2083761 7.4238774 7.2459416 3.9553094 -388.61472 0 1633900 -388.61472 -388.61472 -0.084113548 -0.089623185 -0.086005339 -0.076712119 -388.61472 0 1634000 -388.61472 -388.61472 -0.064515077 -0.127191 0.041001421 -0.10735565 -388.61472 0 1634100 -388.61472 -388.61472 -1.0964632e-05 0.00086802868 -0.0002612056 -0.00063971698 -388.61472 0 1634200 -388.61472 -388.61472 -9.4951963e-07 6.6422032e-05 -2.851984e-05 -4.0750751e-05 -388.61472 0 1634300 -388.61472 -388.61472 -5.5502875e-08 -3.8976309e-07 4.2132578e-07 -1.9807132e-07 -388.61472 0 1634400 -388.61472 -388.61472 2.3444017e-09 2.224031e-08 -3.0974135e-08 1.576703e-08 -388.61472 0 1634500 -388.61472 -388.61472 -1.9375189e-09 -1.1095724e-10 -3.0249393e-09 -2.6766602e-09 -388.61472 0 1634546 -388.61472 -388.61472 1.324298e-09 1.7019818e-09 -4.3488239e-10 2.7057945e-09 -388.61472 0 Loop time of 0.651292 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 = -388.608260605 -388.614721701 -388.614721701 Force two-norm initial, final = 0.47057 4.42766e-12 Force max component initial, final = 0.353285 3.24549e-12 Final line search alpha, max atom move = 1 3.24549e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52452 | 0.52452 | 0.52452 | 0.0 | 80.54 Neigh | 0.045471 | 0.045471 | 0.045471 | 0.0 | 6.98 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 3.38 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.05834 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634546 -388.61741 -388.61741 -382.97266 -469.98585 -114.21479 -564.71735 -388.61741 0 1634600 -388.62624 -388.62624 -82.527499 23.677852 -113.16129 -158.09906 -388.62624 0 1634700 -388.6289 -388.6289 -5.9585479 -14.34672 -1.5709184 -1.958005 -388.6289 0 1634800 -388.62899 -388.62899 -0.29835769 -0.12218646 -0.45194961 -0.320937 -388.62899 0 1634900 -388.629 -388.629 0.52767523 0.52381737 0.55326451 0.5059438 -388.629 0 1635000 -388.629 -388.629 0.10945739 0.13547286 0.11709218 0.075807123 -388.629 0 1635100 -388.629 -388.629 0.034342622 -0.0032297846 0.080803335 0.025454315 -388.629 0 1635200 -388.629 -388.629 0.13944636 0.22230621 0.096492309 0.099540573 -388.629 0 1635300 -388.629 -388.629 2.4095307e-05 -0.002758718 -0.0025952345 0.0054262384 -388.629 0 1635315 -388.629 -388.629 0.0014119825 0.00070817819 0.0017522234 0.001775546 -388.629 0 Loop time of 0.47752 on 1 procs for 769 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 = -388.61740796 -388.628996039 -388.628996039 Force two-norm initial, final = 0.904124 6.25621e-06 Force max component initial, final = 0.676257 2.12653e-06 Final line search alpha, max atom move = 1 2.12653e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38348 | 0.38348 | 0.38348 | 0.0 | 80.31 Neigh | 0.034253 | 0.034253 | 0.034253 | 0.0 | 7.17 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 3.34 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.04315 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635315 -388.65799 -388.65799 -340.79751 -313.98761 -87.506498 -620.89842 -388.65799 0 1635400 -388.66818 -388.66818 1.888955 2.5980242 1.3458268 1.7230139 -388.66818 0 1635500 -388.6684 -388.6684 2.6500963 3.4932265 2.3852376 2.0718247 -388.6684 0 1635600 -388.66842 -388.66842 2.023541 -0.50628836 3.9001817 2.6767297 -388.66842 0 1635700 -388.66842 -388.66842 0.38938235 0.56351118 0.59073636 0.013899492 -388.66842 0 1635800 -388.66842 -388.66842 0.068544586 0.070524037 0.078849481 0.056260239 -388.66842 0 1635900 -388.66842 -388.66842 0.035514588 0.077547489 0.0084303482 0.020565927 -388.66842 0 1636000 -388.66842 -388.66842 0.039764148 0.036387018 0.043013046 0.03989238 -388.66842 0 1636100 -388.66842 -388.66842 0.0023679478 0.00018616846 0.0045010922 0.0024165826 -388.66842 0 1636200 -388.66842 -388.66842 -0.0012498286 -0.0036401654 -0.0019025833 0.0017932628 -388.66842 0 1636300 -388.66842 -388.66842 -0.00025896698 -0.00011566942 -0.00041691483 -0.00024431668 -388.66842 0 1636400 -388.66842 -388.66842 -3.1648733e-06 8.3733636e-05 -4.8404646e-05 -4.4823611e-05 -388.66842 0 1636500 -388.66842 -388.66842 1.993092e-08 -1.0916924e-06 2.2620463e-07 9.2528052e-07 -388.66842 0 1636562 -388.66842 -388.66842 3.4897229e-08 7.2704147e-08 4.7742642e-08 -1.5755102e-08 -388.66842 0 Loop time of 0.747463 on 1 procs for 1247 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657992186 -388.668424409 -388.668424409 Force two-norm initial, final = 0.857812 1.0576e-10 Force max component initial, final = 0.74228 8.68167e-11 Final line search alpha, max atom move = 1 8.68167e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61888 | 0.61888 | 0.61888 | 0.0 | 82.80 Neigh | 0.03423 | 0.03423 | 0.03423 | 0.0 | 4.58 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.20 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.13 Other | | 0.06924 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14245 ave 14245 max 14245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14245 Ave neighs/atom = 122.802 Neighbor list builds = 117 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 : 1636562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636562 -388.71889 -388.71889 -350.22133 -316.37217 -107.71156 -626.58027 -388.71889 0 1636600 -388.72922 -388.72922 -60.081974 -105.93441 -14.969597 -59.341911 -388.72922 0 1636700 -388.7307 -388.7307 -13.972968 -10.093606 -7.6038989 -24.221398 -388.7307 0 1636800 -388.73075 -388.73075 -2.2046471 -1.3041591 0.92703976 -6.2368218 -388.73075 0 1636900 -388.73075 -388.73075 -0.10231367 0.14411757 -0.8050126 0.35395401 -388.73075 0 1637000 -388.73075 -388.73075 -0.015680329 0.037515799 -0.18528167 0.10072488 -388.73075 0 1637100 -388.73075 -388.73075 0.0058556662 0.0055917209 0.0063931139 0.005582164 -388.73075 0 1637200 -388.73075 -388.73075 -3.81886e-06 -3.4044831e-06 4.4829282e-06 -1.2535025e-05 -388.73075 0 1637300 -388.73075 -388.73075 8.2155098e-07 7.5286858e-07 7.6796771e-07 9.4381665e-07 -388.73075 0 1637400 -388.73075 -388.73075 3.0568739e-09 -9.4310898e-09 5.6659515e-09 1.293576e-08 -388.73075 0 1637412 -388.73075 -388.73075 6.1953899e-09 6.7726407e-09 9.6115534e-09 2.2019757e-09 -388.73075 0 Loop time of 0.519308 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 = -388.718888752 -388.730750526 -388.730750526 Force two-norm initial, final = 0.874911 2.81548e-11 Force max component initial, final = 0.748219 1.14614e-11 Final line search alpha, max atom move = 1 1.14614e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42296 | 0.42296 | 0.42296 | 0.0 | 81.45 Neigh | 0.031142 | 0.031142 | 0.031142 | 0.0 | 6.00 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 3.28 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.12 Other | | 0.0474 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637412 -388.80372 -388.80372 -290.75925 -281.98066 -115.58582 -474.71126 -388.80372 0 1637500 -388.81217 -388.81217 -9.6938963 -1.5900719 -9.3734127 -18.118204 -388.81217 0 1637600 -388.81234 -388.81234 -1.6826114 -3.2234764 -0.68740858 -1.1369494 -388.81234 0 1637700 -388.81234 -388.81234 2.9410267 4.289121 4.5513795 -0.01742041 -388.81234 0 1637800 -388.81234 -388.81234 -1.7473386 -1.4219886 -2.0491715 -1.7708557 -388.81234 0 1637900 -388.81234 -388.81234 -0.16838069 -0.31409962 0.30985067 -0.50089312 -388.81234 0 1638000 -388.81234 -388.81234 0.12565848 0.073665485 0.11744525 0.1858647 -388.81234 0 1638100 -388.81234 -388.81234 -0.0416149 -0.007624828 0.042100989 -0.15932086 -388.81234 0 1638149 -388.81234 -388.81234 -0.012084713 -0.0017588902 -0.031103682 -0.0033915679 -388.81234 0 Loop time of 0.463967 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 = -388.803720709 -388.812340741 -388.812340741 Force two-norm initial, final = 0.709078 4.98517e-05 Force max component initial, final = 0.566203 3.7065e-05 Final line search alpha, max atom move = 1 3.7065e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37704 | 0.37704 | 0.37704 | 0.0 | 81.27 Neigh | 0.028761 | 0.028761 | 0.028761 | 0.0 | 6.20 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.12 Other | | 0.04224 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14277 Ave neighs/atom = 123.078 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 : 1638149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638149 -388.89864 -388.89864 -375.54153 -299.7632 -231.03973 -595.82164 -388.89864 0 1638200 -388.90931 -388.90931 -22.787736 47.967585 -51.389425 -64.941369 -388.90931 0 1638300 -388.91027 -388.91027 -0.59952283 0.29652731 -0.7317404 -1.3633554 -388.91027 0 1638400 -388.91032 -388.91032 -2.351219 -0.84373657 -1.1961013 -5.0138192 -388.91032 0 1638500 -388.91032 -388.91032 -2.715432 -3.2904577 -2.3465767 -2.5092618 -388.91032 0 1638600 -388.91033 -388.91033 3.0651521 3.5882411 3.1488483 2.4583668 -388.91033 0 1638700 -388.91033 -388.91033 -0.24396446 -0.34650603 -0.037505763 -0.34788158 -388.91033 0 1638800 -388.91033 -388.91033 -0.033032083 -0.002897476 -0.028313989 -0.067884783 -388.91033 0 1638900 -388.91033 -388.91033 0.0034601889 0.0019710678 0.0081382443 0.00027125475 -388.91033 0 1639000 -388.91033 -388.91033 0.02125536 0.013423931 0.0050578135 0.045284334 -388.91033 0 1639100 -388.91033 -388.91033 0.0067799622 0.0046061937 0.0085621097 0.0071715832 -388.91033 0 1639200 -388.91033 -388.91033 0.0016058626 0.0021190234 0.001497683 0.0012008815 -388.91033 0 1639300 -388.91033 -388.91033 -1.7000509e-09 6.3502508e-06 -2.4028295e-05 1.7672944e-05 -388.91033 0 1639400 -388.91033 -388.91033 -1.1655695e-08 -1.9896582e-10 -4.1042108e-08 6.2739884e-09 -388.91033 0 1639500 -388.91033 -388.91033 -3.1680251e-10 6.7315121e-09 -5.5302733e-09 -2.1516463e-09 -388.91033 0 1639517 -388.91033 -388.91033 -3.3251031e-10 1.716705e-10 -3.5091898e-09 2.3399884e-09 -388.91033 0 Loop time of 0.833465 on 1 procs for 1368 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 = -388.898642933 -388.910332284 -388.910332284 Force two-norm initial, final = 0.882812 6.28902e-12 Force max component initial, final = 0.710067 4.17752e-12 Final line search alpha, max atom move = 1 4.17752e-12 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 83.39 Neigh | 0.033083 | 0.033083 | 0.033083 | 0.0 | 3.97 Comm | 0.026431 | 0.026431 | 0.026431 | 0.0 | 3.17 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.03 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.13 Other | | 0.07758 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639517 -389.01998 -389.01998 -479.98486 -327.13407 -191.05288 -921.76763 -389.01998 0 1639600 -389.03404 -389.03404 -15.137885 -15.958828 -11.433339 -18.021489 -389.03404 0 1639700 -389.03433 -389.03433 2.009286 3.3602118 2.8840846 -0.21643836 -389.03433 0 1639800 -389.03434 -389.03434 -0.69337026 -2.0462607 -2.499029 2.4651789 -389.03434 0 1639900 -389.03434 -389.03434 -0.76838205 -0.73194608 -0.48565296 -1.0875471 -389.03434 0 1640000 -389.03434 -389.03434 -0.041573333 0.041157925 -0.12291122 -0.042966702 -389.03434 0 1640100 -389.03434 -389.03434 -0.14271274 -0.30630084 -0.23582624 0.11398887 -389.03434 0 1640200 -389.03434 -389.03434 -0.02572495 -0.018294563 -0.0047943486 -0.054085937 -389.03434 0 1640300 -389.03434 -389.03434 -3.440591e-05 -6.1436319e-05 -5.7470753e-06 -3.6034335e-05 -389.03434 0 1640400 -389.03434 -389.03434 -3.0152996e-06 -1.0816563e-06 -5.3277299e-06 -2.6365125e-06 -389.03434 0 1640500 -389.03434 -389.03434 1.157308e-07 -3.9134647e-09 2.211679e-07 1.2993795e-07 -389.03434 0 1640503 -389.03434 -389.03434 1.5490815e-07 1.2722482e-07 1.2216846e-07 2.1533119e-07 -389.03434 0 Loop time of 0.628406 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019978392 -389.034344708 -389.034344708 Force two-norm initial, final = 1.22844 3.35706e-10 Force max component initial, final = 1.09724 2.56356e-10 Final line search alpha, max atom move = 1 2.56356e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50172 | 0.50172 | 0.50172 | 0.0 | 79.84 Neigh | 0.047942 | 0.047942 | 0.047942 | 0.0 | 7.63 Comm | 0.021134 | 0.021134 | 0.021134 | 0.0 | 3.36 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.05666 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640503 -389.15659 -389.15659 -336.03787 -131.76588 -91.527252 -784.82047 -389.15659 0 1640600 -389.16589 -389.16589 -14.069511 -21.085929 -2.6981366 -18.424468 -389.16589 0 1640700 -389.16603 -389.16603 -0.12709253 -2.1694974 1.0551055 0.73311422 -389.16603 0 1640800 -389.16605 -389.16605 0.4274786 0.27392717 0.55908081 0.44942784 -389.16605 0 1640900 -389.16605 -389.16605 0.42808282 0.50743269 0.42164335 0.35517243 -389.16605 0 1640930 -389.16605 -389.16605 0.017918632 0.018727218 0.024024559 0.01100412 -389.16605 0 Loop time of 0.300819 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156592079 -389.166049155 -389.166049155 Force two-norm initial, final = 1.00042 6.18997e-05 Force max component initial, final = 0.93327 2.85521e-05 Final line search alpha, max atom move = 1 2.85521e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21682 | 0.21682 | 0.21682 | 0.0 | 72.08 Neigh | 0.047897 | 0.047897 | 0.047897 | 0.0 | 15.92 Comm | 0.011314 | 0.011314 | 0.011314 | 0.0 | 3.76 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.10 Other | | 0.02441 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 166 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 : 1640930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640930 -389.28392 -389.28392 -263.14117 -73.46515 -59.104476 -656.85389 -389.28392 0 1641000 -389.29122 -389.29122 -8.4812231 1.7458213 -25.505932 -1.6835586 -389.29122 0 1641100 -389.29133 -389.29133 -14.715993 -14.531068 -15.856671 -13.760239 -389.29133 0 1641200 -389.29133 -389.29133 -0.38172575 -0.38072304 -0.39956038 -0.36489381 -389.29133 0 1641285 -389.29134 -389.29134 0.0072749775 -0.013463569 -0.0024970911 0.037785593 -389.29134 0 Loop time of 0.23571 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283919541 -389.291335033 -389.291335033 Force two-norm initial, final = 0.838564 7.86041e-05 Force max component initial, final = 0.780634 4.49148e-05 Final line search alpha, max atom move = 1 4.49148e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17857 | 0.17857 | 0.17857 | 0.0 | 75.76 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 12.15 Comm | 0.0082941 | 0.0082941 | 0.0082941 | 0.0 | 3.52 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.12 Other | | 0.01987 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641285 -389.39959 -389.39959 -231.03692 -79.327669 -66.160102 -547.62299 -389.39959 0 1641300 -389.40429 -389.40429 47.405979 18.333827 10.313977 113.57013 -389.40429 0 1641400 -389.40513 -389.40513 -21.871763 -29.809121 -14.606008 -21.20016 -389.40513 0 1641500 -389.40516 -389.40516 -0.22677981 -0.14105173 -0.391446 -0.14784171 -389.40516 0 1641600 -389.40516 -389.40516 -0.12749223 -0.26212804 -0.12828344 0.0079347926 -389.40516 0 1641700 -389.40516 -389.40516 0.18050157 -0.26938804 0.3752624 0.43563036 -389.40516 0 1641800 -389.40516 -389.40516 0.081896505 0.12502633 0.035988437 0.084674743 -389.40516 0 1641900 -389.40516 -389.40516 0.0047973967 -0.0010467566 0.006742027 0.0086969198 -389.40516 0 1642000 -389.40516 -389.40516 -0.0095051326 -0.0093893463 -0.012444796 -0.006681256 -389.40516 0 1642100 -389.40516 -389.40516 0.0012969834 0.00087359531 0.0086123804 -0.0055950256 -389.40516 0 1642200 -389.40516 -389.40516 5.9643927e-05 6.6511959e-05 5.9947857e-05 5.2471963e-05 -389.40516 0 1642240 -389.40516 -389.40516 -1.8726719e-06 -2.3931543e-06 -3.854004e-05 3.5315178e-05 -389.40516 0 Loop time of 0.587871 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399591745 -389.405161361 -389.405161361 Force two-norm initial, final = 0.708936 6.22737e-08 Force max component initial, final = 0.650512 4.57638e-08 Final line search alpha, max atom move = 1 4.57638e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49143 | 0.49143 | 0.49143 | 0.0 | 83.59 Neigh | 0.021386 | 0.021386 | 0.021386 | 0.0 | 3.64 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.14 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.13 Other | | 0.05563 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1642240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642240 -389.4947 -389.4947 -92.286643 59.928155 -4.4657718 -332.32231 -389.4947 0 1642300 -389.49737 -389.49737 -3.4051033 -24.308016 9.0434767 5.049229 -389.49737 0 1642400 -389.49742 -389.49742 1.1482091 2.5610987 1.0137875 -0.13025878 -389.49742 0 1642500 -389.49742 -389.49742 -0.38232565 -0.60927343 -0.01776991 -0.5199336 -389.49742 0 1642600 -389.49742 -389.49742 -0.016873962 -0.0029826507 -0.033408239 -0.014230997 -389.49742 0 1642700 -389.49742 -389.49742 0.016770287 0.016902017 0.016862318 0.016546527 -389.49742 0 1642800 -389.49742 -389.49742 0.00012387152 -0.0061475221 0.002245685 0.0042734516 -389.49742 0 1642900 -389.49742 -389.49742 -3.5159318e-05 -4.8124847e-05 -2.2498164e-05 -3.4854943e-05 -389.49742 0 1643000 -389.49742 -389.49742 2.7939185e-09 -1.9602363e-10 2.8106276e-08 -1.9528497e-08 -389.49742 0 1643100 -389.49742 -389.49742 1.9593769e-08 2.142194e-08 -7.2585759e-09 4.4617944e-08 -389.49742 0 1643132 -389.49742 -389.49742 -7.8960805e-10 -2.93356e-09 -1.2154009e-09 1.7801367e-09 -389.49742 0 Loop time of 0.548931 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49470239 -389.497419353 -389.497419353 Force two-norm initial, final = 0.440662 1.43735e-11 Force max component initial, final = 0.394607 3.48191e-12 Final line search alpha, max atom move = 1 3.48191e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45371 | 0.45371 | 0.45371 | 0.0 | 82.65 Neigh | 0.026005 | 0.026005 | 0.026005 | 0.0 | 4.74 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 3.20 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.05087 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 91 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643132 -389.55848 -389.55848 -49.541044 92.368649 44.377072 -285.36885 -389.55848 0 1643200 -389.55967 -389.55967 -3.3143036 -4.478698 -10.661362 5.1971489 -389.55967 0 1643300 -389.55969 -389.55969 -2.4692832 -2.8548578 -0.78210444 -3.7708874 -389.55969 0 1643400 -389.55969 -389.55969 0.038108516 0.17159218 -0.17789726 0.12063063 -389.55969 0 1643500 -389.55969 -389.55969 0.052809636 0.051107118 0.07584591 0.031475881 -389.55969 0 1643600 -389.55969 -389.55969 0.00020336377 0.0013035221 0.001297773 -0.0019912038 -389.55969 0 1643700 -389.55969 -389.55969 1.1115366e-06 1.4716349e-06 -8.8470015e-06 1.0709977e-05 -389.55969 0 1643800 -389.55969 -389.55969 6.3595881e-09 -7.1644909e-08 8.1648369e-08 9.0753039e-09 -389.55969 0 1643900 -389.55969 -389.55969 3.4925121e-08 2.3142596e-08 4.8032836e-08 3.3599933e-08 -389.55969 0 1644000 -389.55969 -389.55969 -9.2691327e-10 1.6666097e-09 -4.5722789e-09 1.2492945e-10 -389.55969 0 1644043 -389.55969 -389.55969 4.4073245e-09 4.3837975e-09 5.4282734e-09 3.4099025e-09 -389.55969 0 Loop time of 0.544915 on 1 procs for 911 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 = -389.558477972 -389.559690481 -389.559690481 Force two-norm initial, final = 0.376792 9.7742e-12 Force max component initial, final = 0.338791 6.44369e-12 Final line search alpha, max atom move = 1 6.44369e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46297 | 0.46297 | 0.46297 | 0.0 | 84.96 Neigh | 0.012006 | 0.012006 | 0.012006 | 0.0 | 2.20 Comm | 0.016954 | 0.016954 | 0.016954 | 0.0 | 3.11 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.13 Other | | 0.05213 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1644043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644043 -389.58785 -389.58785 -11.36363 44.476258 73.27585 -151.843 -389.58785 0 1644100 -389.58806 -389.58806 -3.1551829 -3.5746473 -1.1038294 -4.7870719 -389.58806 0 1644200 -389.58807 -389.58807 0.038269888 -0.35925688 0.15061748 0.32344905 -389.58807 0 1644300 -389.58807 -389.58807 0.20293691 0.34757182 0.13482169 0.12641722 -389.58807 0 1644400 -389.58807 -389.58807 0.056482598 0.055990568 0.06269901 0.050758216 -389.58807 0 1644500 -389.58807 -389.58807 0.0010845317 -0.0010494734 0.0026551882 0.0016478805 -389.58807 0 1644600 -389.58807 -389.58807 3.0472296e-05 -0.0012608824 0.00061709236 0.00073520695 -389.58807 0 1644700 -389.58807 -389.58807 3.1290315e-08 -4.0646299e-06 1.546671e-06 2.6118299e-06 -389.58807 0 1644800 -389.58807 -389.58807 -9.4927835e-09 -8.5266365e-08 -7.1445662e-08 1.2823368e-07 -389.58807 0 1644803 -389.58807 -389.58807 2.2140387e-08 1.0327367e-07 -6.228239e-08 2.5429886e-08 -389.58807 0 Loop time of 0.46329 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 = -389.587845142 -389.588066324 -389.588066324 Force two-norm initial, final = 0.210163 2.86503e-10 Force max component initial, final = 0.180254 1.22583e-10 Final line search alpha, max atom move = 1 1.22583e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39269 | 0.39269 | 0.39269 | 0.0 | 84.76 Neigh | 0.010221 | 0.010221 | 0.010221 | 0.0 | 2.21 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.15 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.13 Other | | 0.04504 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1644803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644803 -389.58795 -389.58795 56.43499 12.847401 96.651672 59.805896 -389.58795 0 1644900 -389.58804 -389.58804 0.065772453 0.049409404 0.13654006 0.011367898 -389.58804 0 1645000 -389.58804 -389.58804 -0.049560519 -0.055381163 -0.042960908 -0.050339486 -389.58804 0 1645100 -389.58804 -389.58804 1.1953285e-05 -0.00012190905 0.00014427256 1.3496349e-05 -389.58804 0 1645200 -389.58804 -389.58804 -4.5087427e-06 -1.0878555e-05 4.4772698e-07 -3.0954003e-06 -389.58804 0 1645300 -389.58804 -389.58804 4.050965e-09 -1.5093101e-08 1.5748805e-08 1.1497191e-08 -389.58804 0 1645400 -389.58804 -389.58804 2.4473891e-09 3.4351497e-09 4.9662448e-09 -1.0592271e-09 -389.58804 0 1645413 -389.58804 -389.58804 -1.7069595e-08 -1.927172e-08 -1.931139e-08 -1.2625675e-08 -389.58804 0 Loop time of 0.358264 on 1 procs for 610 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 = -389.587954166 -389.588039215 -389.588039215 Force two-norm initial, final = 0.139553 3.57838e-11 Force max component initial, final = 0.114733 2.29236e-11 Final line search alpha, max atom move = 1 2.29236e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30974 | 0.30974 | 0.30974 | 0.0 | 86.46 Neigh | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.50 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 3.06 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.14 Other | | 0.03518 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1645413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645413 -389.5644 -389.5644 99.032035 -11.439351 99.941547 208.59391 -389.5644 0 1645500 -389.56492 -389.56492 -0.11552488 0.33492297 -0.55920912 -0.12228851 -389.56492 0 1645600 -389.56492 -389.56492 0.14732523 -0.3876439 0.50793574 0.32168384 -389.56492 0 1645700 -389.56492 -389.56492 0.034198095 0.17601645 0.48999368 -0.56341584 -389.56492 0 1645800 -389.56492 -389.56492 -0.054499379 -0.043912201 -0.066015718 -0.053570219 -389.56492 0 1645900 -389.56492 -389.56492 3.834166e-06 -0.0001641053 0.00051849202 -0.00034288423 -389.56492 0 1645922 -389.56492 -389.56492 -2.333261e-05 -6.0075081e-05 3.737205e-05 -4.72948e-05 -389.56492 0 Loop time of 0.300941 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564403589 -389.564921066 -389.564921066 Force two-norm initial, final = 0.285252 2.45374e-07 Force max component initial, final = 0.247633 7.13341e-08 Final line search alpha, max atom move = 1 7.13341e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25557 | 0.25557 | 0.25557 | 0.0 | 84.93 Neigh | 0.0067983 | 0.0067983 | 0.0067983 | 0.0 | 2.26 Comm | 0.0094061 | 0.0094061 | 0.0094061 | 0.0 | 3.13 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.13 Other | | 0.0287 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1645922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645922 -389.52488 -389.52488 54.127536 -80.485074 50.125215 192.74247 -389.52488 0 1646000 -389.5255 -389.5255 -1.9119831 -0.027577972 1.5140994 -7.2224707 -389.5255 0 1646100 -389.5255 -389.5255 -0.030777001 -0.23308546 0.15258025 -0.011825788 -389.5255 0 1646200 -389.5255 -389.5255 -0.00027020488 0.01861214 -0.0087556288 -0.010667126 -389.5255 0 1646300 -389.5255 -389.5255 -0.00025578405 -0.0050607275 0.0071831462 -0.0028897708 -389.5255 0 1646400 -389.5255 -389.5255 1.74421e-06 1.9212502e-05 -2.228584e-06 -1.1751287e-05 -389.5255 0 1646500 -389.5255 -389.5255 1.2182657e-08 -1.8564272e-08 3.0905704e-08 2.4206539e-08 -389.5255 0 1646600 -389.5255 -389.5255 -2.1097809e-08 -1.7552193e-08 -2.424294e-08 -2.1498294e-08 -389.5255 0 1646630 -389.5255 -389.5255 -6.5404894e-09 -6.3234116e-09 -6.6528764e-09 -6.6451802e-09 -389.5255 0 Loop time of 0.422341 on 1 procs for 708 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 = -389.524875987 -389.525504927 -389.525504927 Force two-norm initial, final = 0.26912 1.59584e-11 Force max component initial, final = 0.228842 7.89958e-12 Final line search alpha, max atom move = 1 7.89958e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35667 | 0.35667 | 0.35667 | 0.0 | 84.45 Neigh | 0.011323 | 0.011323 | 0.011323 | 0.0 | 2.68 Comm | 0.013739 | 0.013739 | 0.013739 | 0.0 | 3.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.13 Other | | 0.03993 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646630 -389.47721 -389.47721 22.409662 -124.6661 23.106322 168.78876 -389.47721 0 1646700 -389.4778 -389.4778 -2.2122425 2.1620411 -7.1148189 -1.6839497 -389.4778 0 1646800 -389.4778 -389.4778 -0.59817732 0.31049967 -1.6966878 -0.4083438 -389.4778 0 1646900 -389.4778 -389.4778 -0.32738846 -0.96775623 0.021120289 -0.035529441 -389.4778 0 1647000 -389.4778 -389.4778 -0.024330106 -0.070916651 0.40654649 -0.40862016 -389.4778 0 1647100 -389.4778 -389.4778 0.019669952 -0.049372385 -0.13164077 0.24002301 -389.4778 0 1647200 -389.4778 -389.4778 -0.10808033 -0.26239476 -0.17395225 0.11210602 -389.4778 0 1647300 -389.4778 -389.4778 -0.14078713 -0.073764873 -0.14853477 -0.20006176 -389.4778 0 1647400 -389.4778 -389.4778 0.00021627938 0.00067075037 0.00032477715 -0.00034668939 -389.4778 0 1647440 -389.4778 -389.4778 0.00012212119 0.0004163927 -3.257187e-05 -1.7457268e-05 -389.4778 0 Loop time of 0.478212 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 = -389.477208703 -389.477803739 -389.477803739 Force two-norm initial, final = 0.265828 7.66787e-07 Force max component initial, final = 0.20042 4.94529e-07 Final line search alpha, max atom move = 1 4.94529e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41182 | 0.41182 | 0.41182 | 0.0 | 86.12 Neigh | 0.0058753 | 0.0058753 | 0.0058753 | 0.0 | 1.23 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 3.02 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.13 Other | | 0.04528 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1647440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647440 -389.52505 -389.52505 -39.509986 0.17887139 58.80144 -177.51027 -389.52505 0 1647500 -389.5257 -389.5257 -1.796365 -1.0012464 -4.0746943 -0.31315435 -389.5257 0 1647600 -389.5257 -389.5257 -1.3176563 0.72071912 -2.2060466 -2.4676414 -389.5257 0 1647700 -389.5257 -389.5257 -0.16640735 -0.1645682 -0.048407415 -0.28624644 -389.5257 0 1647800 -389.5257 -389.5257 0.00044871911 -0.00030217625 0.0067229112 -0.0050745776 -389.5257 0 1647900 -389.5257 -389.5257 -2.7635957e-05 0.00030105396 -0.0001106319 -0.00027332993 -389.5257 0 1648000 -389.5257 -389.5257 4.2014844e-06 7.8900008e-06 4.7222334e-06 -7.7810466e-09 -389.5257 0 1648090 -389.5257 -389.5257 -7.5719575e-09 3.2870627e-08 -1.5317245e-07 9.7585953e-08 -389.5257 0 Loop time of 0.389475 on 1 procs for 650 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525047304 -389.525703724 -389.525703724 Force two-norm initial, final = 0.240239 6.24454e-10 Force max component initial, final = 0.210787 1.94674e-10 Final line search alpha, max atom move = 1 1.94674e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32535 | 0.32535 | 0.32535 | 0.0 | 83.53 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 3.96 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 3.14 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.0359 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1648090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648090 -389.48163 -389.48163 -37.882569 -212.17515 -7.8255878 106.35303 -389.48163 0 1648100 -389.48184 -389.48184 -13.53589 -33.977245 -23.969936 17.339512 -389.48184 0 1648200 -389.48189 -389.48189 -0.16215011 -0.055319118 -0.3547763 -0.07635491 -389.48189 0 1648300 -389.48189 -389.48189 -0.072614707 -0.25976763 0.11814869 -0.076225181 -389.48189 0 1648400 -389.48189 -389.48189 -0.022576023 0.0071536629 -0.067094474 -0.0077872562 -389.48189 0 1648500 -389.48189 -389.48189 2.7055558e-05 0.0013004194 -0.00015229022 -0.0010669626 -389.48189 0 1648600 -389.48189 -389.48189 0.00026171559 -0.00052411001 0.00058650777 0.000722749 -389.48189 0 1648692 -389.48189 -389.48189 2.974572e-07 -3.0912046e-06 2.3380768e-06 1.6454994e-06 -389.48189 0 Loop time of 0.363215 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481632429 -389.481889088 -389.481889088 Force two-norm initial, final = 0.287237 9.33644e-09 Force max component initial, final = 0.251933 3.67118e-09 Final line search alpha, max atom move = 1 3.67118e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.306 | 0.306 | 0.306 | 0.0 | 84.25 Neigh | 0.011253 | 0.011253 | 0.011253 | 0.0 | 3.10 Comm | 0.011363 | 0.011363 | 0.011363 | 0.0 | 3.13 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.03403 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1648692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648692 -389.43943 -389.43943 -25.176209 -186.50386 -12.156506 123.13174 -389.43943 0 1648700 -389.43961 -389.43961 -6.1270104 -6.7893511 -22.323582 10.731902 -389.43961 0 1648800 -389.43967 -389.43967 -0.56616708 0.13213167 -0.56812926 -1.2625037 -389.43967 0 1648900 -389.43967 -389.43967 -0.15302089 -0.24985131 -0.23512846 0.025917116 -389.43967 0 1649000 -389.43967 -389.43967 0.18087853 0.020690973 0.060189144 0.46175547 -389.43967 0 1649100 -389.43967 -389.43967 0.0029672916 0.0058701943 -0.0014107237 0.0044424041 -389.43967 0 1649200 -389.43967 -389.43967 0.00082561437 -0.0011003166 0.0022163198 0.0013608399 -389.43967 0 1649300 -389.43967 -389.43967 -0.00011110099 0.00014270196 -0.00034444437 -0.00013156056 -389.43967 0 1649400 -389.43967 -389.43967 9.8788356e-08 1.0434656e-05 -1.0817121e-05 6.7882998e-07 -389.43967 0 1649500 -389.43967 -389.43967 1.9245035e-07 3.2246822e-07 -6.5455892e-08 3.2033873e-07 -389.43967 0 1649541 -389.43967 -389.43967 -1.0590739e-07 -5.8245968e-08 -1.480802e-07 -1.1139602e-07 -389.43967 0 Loop time of 0.496873 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 = -389.43942603 -389.439667194 -389.439667194 Force two-norm initial, final = 0.270694 2.31624e-10 Force max component initial, final = 0.221445 1.75822e-10 Final line search alpha, max atom move = 1 1.75822e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42497 | 0.42497 | 0.42497 | 0.0 | 85.53 Neigh | 0.0093398 | 0.0093398 | 0.0093398 | 0.0 | 1.88 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 3.05 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.12 Other | | 0.04666 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1649541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649541 -389.40238 -389.40238 40.079729 -45.955317 -1.6745359 167.86904 -389.40238 0 1649600 -389.40268 -389.40268 -2.6544539 1.1691228 -4.4966386 -4.6358458 -389.40268 0 1649700 -389.40269 -389.40269 -0.050897312 -0.56597948 -0.022058512 0.43534605 -389.40269 0 1649800 -389.40269 -389.40269 0.31331383 0.32596035 0.44595502 0.16802612 -389.40269 0 1649900 -389.40269 -389.40269 0.24618295 0.98455783 -0.14940203 -0.096606949 -389.40269 0 1650000 -389.40269 -389.40269 -0.00082898568 0.0038117844 0.015141182 -0.021439923 -389.40269 0 1650100 -389.40269 -389.40269 -9.7508729e-05 -8.6303876e-05 -5.2158777e-05 -0.00015406353 -389.40269 0 1650200 -389.40269 -389.40269 -7.4661908e-08 -5.7077315e-06 1.9098118e-06 3.573934e-06 -389.40269 0 1650300 -389.40269 -389.40269 1.9496565e-07 -7.2895602e-06 -1.7234245e-06 9.5978816e-06 -389.40269 0 1650400 -389.40269 -389.40269 -1.0424883e-09 -4.3162456e-09 2.0334019e-09 -8.4462111e-10 -389.40269 0 1650457 -389.40269 -389.40269 -1.0894969e-08 -2.7591128e-08 3.0320457e-09 -8.1258237e-09 -389.40269 0 Loop time of 0.560462 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402378901 -389.402691842 -389.402691842 Force two-norm initial, final = 0.214536 3.45484e-11 Force max component initial, final = 0.199316 3.27635e-11 Final line search alpha, max atom move = 1 3.27635e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47429 | 0.47429 | 0.47429 | 0.0 | 84.62 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 2.92 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 3.05 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.13 Other | | 0.05184 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650457 -389.37519 -389.37519 114.74671 133.90408 11.021216 199.31484 -389.37519 0 1650500 -389.37554 -389.37554 -8.0677023 -8.9316017 -7.6688702 -7.6026349 -389.37554 0 1650600 -389.37556 -389.37556 -0.9834249 -1.4426912 0.51317284 -2.0207563 -389.37556 0 1650700 -389.37556 -389.37556 -0.86729781 -1.5612109 -1.0204777 -0.020204766 -389.37556 0 1650800 -389.37556 -389.37556 -0.16390002 -0.28671597 -0.066310556 -0.13867353 -389.37556 0 1650900 -389.37556 -389.37556 -0.10063969 -0.022849062 -0.32165715 0.042587145 -389.37556 0 1651000 -389.37556 -389.37556 -0.0017372374 -0.011834267 0.00017819142 0.0064443635 -389.37556 0 1651100 -389.37556 -389.37556 0.026909449 0.031520904 0.032787166 0.016420276 -389.37556 0 1651200 -389.37556 -389.37556 -0.002233327 -0.0017604798 -0.0028009134 -0.0021385879 -389.37556 0 1651300 -389.37556 -389.37556 5.194193e-06 1.9836467e-05 -5.2900989e-06 1.0362106e-06 -389.37556 0 1651400 -389.37556 -389.37556 -8.0735483e-08 -1.3911035e-07 -7.6908721e-08 -2.6187379e-08 -389.37556 0 1651500 -389.37556 -389.37556 5.8310953e-09 7.2557278e-09 6.3709981e-09 3.8665601e-09 -389.37556 0 1651582 -389.37556 -389.37556 -1.3844943e-09 -2.4132609e-09 -8.4568806e-10 -8.9453394e-10 -389.37556 0 Loop time of 0.665726 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 = -389.375190438 -389.375562952 -389.375562952 Force two-norm initial, final = 0.291416 4.32202e-12 Force max component initial, final = 0.236669 2.86557e-12 Final line search alpha, max atom move = 1 2.86557e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56904 | 0.56904 | 0.56904 | 0.0 | 85.48 Neigh | 0.012575 | 0.012575 | 0.012575 | 0.0 | 1.89 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 3.06 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.13 Other | | 0.06268 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1651582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651582 -389.35767 -389.35767 81.591963 100.04545 -5.0884861 149.81892 -389.35767 0 1651600 -389.3578 -389.3578 2.1713125 3.652162 -6.3632878 9.2250634 -389.3578 0 1651700 -389.35784 -389.35784 1.039863 0.89541097 1.0613117 1.1628665 -389.35784 0 1651800 -389.35784 -389.35784 -0.3287195 -0.93095422 0.013610694 -0.068814963 -389.35784 0 1651900 -389.35784 -389.35784 -0.1763156 -0.29197915 -0.024247242 -0.21272039 -389.35784 0 1652000 -389.35784 -389.35784 0.042418144 0.037951833 0.06158537 0.02771723 -389.35784 0 1652100 -389.35784 -389.35784 -0.00043429364 0.00086654401 -0.00018755678 -0.0019818681 -389.35784 0 1652200 -389.35784 -389.35784 -3.8807783e-07 -5.7402025e-05 -1.0180909e-05 6.64187e-05 -389.35784 0 1652300 -389.35784 -389.35784 1.8534196e-09 9.6826258e-09 -3.4260778e-08 3.0138411e-08 -389.35784 0 1652341 -389.35784 -389.35784 3.6443608e-07 4.5843379e-07 2.9204192e-07 3.4283253e-07 -389.35784 0 Loop time of 0.460448 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357672389 -389.357839553 -389.357839553 Force two-norm initial, final = 0.216787 8.07639e-10 Force max component initial, final = 0.177924 5.44435e-10 Final line search alpha, max atom move = 1 5.44435e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38924 | 0.38924 | 0.38924 | 0.0 | 84.53 Neigh | 0.012368 | 0.012368 | 0.012368 | 0.0 | 2.69 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 3.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04377 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1652341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652341 -389.34559 -389.34559 29.368257 -2.1411738 -14.754622 105.00057 -389.34559 0 1652400 -389.34564 -389.34564 -3.3096245 -0.55827685 -4.3995112 -4.9710856 -389.34564 0 1652500 -389.34564 -389.34564 -0.21635103 -0.22729965 -0.14357853 -0.27817491 -389.34564 0 1652586 -389.34564 -389.34564 -0.00026257075 0.011878367 -0.0073280112 -0.0053380677 -389.34564 0 Loop time of 0.149831 on 1 procs for 245 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 = -389.345585798 -389.345643298 -389.345643298 Force two-norm initial, final = 0.126795 1.79103e-05 Force max component initial, final = 0.124712 1.4109e-05 Final line search alpha, max atom move = 1 1.4109e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12511 | 0.12511 | 0.12511 | 0.0 | 83.50 Neigh | 0.006125 | 0.006125 | 0.006125 | 0.0 | 4.09 Comm | 0.0046883 | 0.0046883 | 0.0046883 | 0.0 | 3.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.13 Other | | 0.01369 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1652586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652586 -389.33603 -389.33603 -8.1258269 -88.494934 -12.812137 76.929591 -389.33603 0 1652600 -389.33606 -389.33606 2.8541165 1.8888047 10.590446 -3.916901 -389.33606 0 1652700 -389.33607 -389.33607 -0.45563698 -1.7224006 0.64131442 -0.28582482 -389.33607 0 1652800 -389.33607 -389.33607 -0.15984481 -0.53806029 -0.40581192 0.46433778 -389.33607 0 1652900 -389.33607 -389.33607 -0.1701174 0.0076751465 -0.27056003 -0.24746731 -389.33607 0 1653000 -389.33607 -389.33607 -0.0014893698 0.010739715 0.0001157653 -0.01532359 -389.33607 0 1653100 -389.33607 -389.33607 5.8723827e-06 0.00016205338 2.34621e-05 -0.00016789833 -389.33607 0 1653200 -389.33607 -389.33607 -1.8270322e-05 -1.8029823e-05 3.6109411e-07 -3.7142236e-05 -389.33607 0 1653300 -389.33607 -389.33607 -1.254391e-06 -1.3717571e-06 -3.879419e-07 -2.0034739e-06 -389.33607 0 1653400 -389.33607 -389.33607 -4.2818559e-09 3.488154e-09 -3.4460125e-08 1.8126404e-08 -389.33607 0 1653500 -389.33607 -389.33607 -1.8339076e-09 5.1282161e-08 7.3036086e-08 -1.2981997e-07 -389.33607 0 1653600 -389.33607 -389.33607 -3.6754295e-08 -3.1647779e-08 -4.8245007e-08 -3.0370099e-08 -389.33607 0 1653625 -389.33607 -389.33607 3.1122425e-09 -6.0332782e-09 -5.4486165e-09 2.0818622e-08 -389.33607 0 Loop time of 0.632527 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 = -389.336033008 -389.336070952 -389.336070952 Force two-norm initial, final = 0.14059 3.36317e-11 Force max component initial, final = 0.105112 2.47248e-11 Final line search alpha, max atom move = 1 2.47248e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54326 | 0.54326 | 0.54326 | 0.0 | 85.89 Neigh | 0.0078485 | 0.0078485 | 0.0078485 | 0.0 | 1.24 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 3.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.12 Other | | 0.06111 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1653625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653625 -389.33448 -389.33448 -19.150515 -98.983582 -18.590599 60.122637 -389.33448 0 1653700 -389.33454 -389.33454 -0.90663581 4.5068461 -3.7010365 -3.525717 -389.33454 0 1653800 -389.33454 -389.33454 0.42200133 0.20654274 0.75871294 0.30074832 -389.33454 0 1653900 -389.33454 -389.33454 0.22937639 0.43004144 0.22553514 0.032552576 -389.33454 0 1654000 -389.33454 -389.33454 -0.096234939 -0.11033832 -0.089118948 -0.089247548 -389.33454 0 1654100 -389.33454 -389.33454 0.00081866366 0.0011301974 0.011815503 -0.01048971 -389.33454 0 1654200 -389.33454 -389.33454 2.9070013e-06 -2.610109e-05 1.3955969e-05 2.0866124e-05 -389.33454 0 1654289 -389.33454 -389.33454 -1.8291473e-07 -1.2937526e-06 3.1012668e-06 -2.3562583e-06 -389.33454 0 Loop time of 0.397242 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334480397 -389.334538004 -389.334538004 Force two-norm initial, final = 0.141669 5.63981e-09 Force max component initial, final = 0.11757 3.68353e-09 Final line search alpha, max atom move = 1 3.68353e-09 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34339 | 0.34339 | 0.34339 | 0.0 | 86.44 Neigh | 0.003546 | 0.003546 | 0.003546 | 0.0 | 0.89 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 3.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.13 Other | | 0.03772 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 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 : 1654289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654289 -389.34366 -389.34366 -14.088817 -77.802347 -19.806618 55.342513 -389.34366 0 1654300 -389.34375 -389.34375 6.2704058 -0.30006218 -1.5846209 20.6959 -389.34375 0 1654400 -389.34375 -389.34375 0.35091033 0.37633316 -0.010801267 0.6871991 -389.34375 0 1654500 -389.34375 -389.34375 0.14796681 0.27061698 0.11869323 0.05459021 -389.34375 0 1654600 -389.34375 -389.34375 0.17795938 0.065884946 0.27255001 0.19544319 -389.34375 0 1654700 -389.34375 -389.34375 -0.0091995202 -0.0062995702 -0.010857072 -0.010441918 -389.34375 0 1654797 -389.34375 -389.34375 7.6201976e-06 -2.249066e-05 2.7355761e-06 4.2615677e-05 -389.34375 0 Loop time of 0.305867 on 1 procs for 508 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34365751 -389.343754418 -389.343754418 Force two-norm initial, final = 0.122045 2.86248e-07 Force max component initial, final = 0.0924098 6.4642e-08 Final line search alpha, max atom move = 1 6.4642e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2633 | 0.2633 | 0.2633 | 0.0 | 86.08 Neigh | 0.0041025 | 0.0041025 | 0.0041025 | 0.0 | 1.34 Comm | 0.0090985 | 0.0090985 | 0.0090985 | 0.0 | 2.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.13 Other | | 0.0289 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1654797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654797 -389.36095 -389.36095 74.121908 113.09586 -2.0808953 111.35076 -389.36095 0 1654800 -389.36097 -389.36097 22.393209 22.587906 22.922905 21.668816 -389.36097 0 1654900 -389.36105 -389.36105 -0.14837408 -0.37176163 -0.24584411 0.17248351 -389.36105 0 1655000 -389.36105 -389.36105 -0.014392857 0.12795614 -0.11600144 -0.055133275 -389.36105 0 1655100 -389.36105 -389.36105 0.0058281907 0.011121464 -0.0085368491 0.014899957 -389.36105 0 1655200 -389.36105 -389.36105 6.1807899e-05 -0.00073399318 3.9800098e-05 0.00087961677 -389.36105 0 1655300 -389.36105 -389.36105 5.1117671e-07 3.585174e-07 8.3609296e-07 3.3891975e-07 -389.36105 0 1655400 -389.36105 -389.36105 -8.4303683e-10 -6.1581329e-10 -1.3536443e-09 -5.5965289e-10 -389.36105 0 1655500 -389.36105 -389.36105 -1.0686491e-09 -8.7258354e-09 1.2206422e-08 -6.6865336e-09 -389.36105 0 1655518 -389.36105 -389.36105 -1.146726e-08 -1.154475e-08 -1.4149966e-08 -8.7070637e-09 -389.36105 0 Loop time of 0.431856 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360952184 -389.361054179 -389.361054179 Force two-norm initial, final = 0.191021 2.64448e-11 Force max component initial, final = 0.134328 1.68095e-11 Final line search alpha, max atom move = 1 1.68095e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36652 | 0.36652 | 0.36652 | 0.0 | 84.87 Neigh | 0.011228 | 0.011228 | 0.011228 | 0.0 | 2.60 Comm | 0.013304 | 0.013304 | 0.013304 | 0.0 | 3.08 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04011 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1655518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655518 -389.38313 -389.38313 123.48256 196.21796 4.7376318 169.4921 -389.38313 0 1655600 -389.3833 -389.3833 5.8901516 8.8121939 1.2283672 7.6298936 -389.3833 0 1655700 -389.38331 -389.38331 -1.5361635 -1.7481842 -1.5561435 -1.3041629 -389.38331 0 1655800 -389.38331 -389.38331 -0.00096857005 0.022997261 0.00744966 -0.033352631 -389.38331 0 1655900 -389.38331 -389.38331 0.027407055 0.032893407 0.022370214 0.026957545 -389.38331 0 1656000 -389.38331 -389.38331 -6.243042e-08 1.1269151e-06 -1.4870127e-07 -1.165505e-06 -389.38331 0 1656100 -389.38331 -389.38331 1.4529941e-07 1.3507503e-07 1.546749e-07 1.461483e-07 -389.38331 0 1656200 -389.38331 -389.38331 -3.374692e-08 -3.4880061e-08 -3.7142967e-08 -2.9217732e-08 -389.38331 0 1656236 -389.38331 -389.38331 -1.9225708e-09 -2.9869515e-09 -1.0505211e-09 -1.7302399e-09 -389.38331 0 Loop time of 0.433925 on 1 procs for 718 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 = -389.383125453 -389.383309722 -389.383309722 Force two-norm initial, final = 0.309405 5.73212e-12 Force max component initial, final = 0.233079 3.5481e-12 Final line search alpha, max atom move = 1 3.5481e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3681 | 0.3681 | 0.3681 | 0.0 | 84.83 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 2.56 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 3.09 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04061 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1656236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656236 -389.40686 -389.40686 130.44672 154.45793 14.653793 222.22844 -389.40686 0 1656300 -389.40714 -389.40714 1.7040683 -44.502661 30.763699 18.851167 -389.40714 0 1656400 -389.40717 -389.40717 -0.67283051 -0.081280457 -0.70831625 -1.2288948 -389.40717 0 1656500 -389.40717 -389.40717 -0.34719419 -0.0045477798 -0.6040845 -0.43295029 -389.40717 0 1656600 -389.40717 -389.40717 -0.50089839 -0.73206221 -0.34268438 -0.4279486 -389.40717 0 1656700 -389.40717 -389.40717 -0.018302017 -0.019886196 -0.018494727 -0.016525129 -389.40717 0 1656800 -389.40717 -389.40717 -0.00010464004 -0.00064657549 0.00096435587 -0.00063170049 -389.40717 0 1656900 -389.40717 -389.40717 -9.9344511e-07 -3.5098646e-06 8.4846584e-07 -3.1893654e-07 -389.40717 0 1656971 -389.40717 -389.40717 -5.3018586e-07 -6.3354239e-07 1.9397721e-07 -1.1509924e-06 -389.40717 0 Loop time of 0.450455 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 = -389.406857375 -389.407168241 -389.407168241 Force two-norm initial, final = 0.323871 1.89687e-09 Force max component initial, final = 0.264021 1.3674e-09 Final line search alpha, max atom move = 1 1.3674e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38177 | 0.38177 | 0.38177 | 0.0 | 84.75 Neigh | 0.012299 | 0.012299 | 0.012299 | 0.0 | 2.73 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 3.06 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.12 Other | | 0.04191 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1656971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656971 -389.42973 -389.42973 53.154718 52.350609 19.762676 87.35087 -389.42973 0 1657000 -389.42979 -389.42979 -1.8878416 -0.11801691 -4.9613129 -0.58419488 -389.42979 0 1657100 -389.4298 -389.4298 0.21835003 0.20460366 0.20452543 0.24592101 -389.4298 0 1657200 -389.4298 -389.4298 0.0062769444 0.035877532 0.026408044 -0.043454743 -389.4298 0 1657300 -389.4298 -389.4298 -0.014303402 0.0036268972 -0.036727912 -0.0098091912 -389.4298 0 1657400 -389.4298 -389.4298 -7.7748741e-05 -9.1083967e-05 -6.5609853e-05 -7.6552403e-05 -389.4298 0 1657487 -389.4298 -389.4298 -1.3606821e-06 -1.2390794e-06 -2.5053742e-06 -3.3759275e-07 -389.4298 0 Loop time of 0.316839 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429729118 -389.429798374 -389.429798374 Force two-norm initial, final = 0.125907 4.38707e-09 Force max component initial, final = 0.1038 2.97751e-09 Final line search alpha, max atom move = 1 2.97751e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26626 | 0.26626 | 0.26626 | 0.0 | 84.04 Neigh | 0.010293 | 0.010293 | 0.010293 | 0.0 | 3.25 Comm | 0.0099609 | 0.0099609 | 0.0099609 | 0.0 | 3.14 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.13 Other | | 0.02984 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14265 ave 14265 max 14265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14265 Ave neighs/atom = 122.974 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 : 1657487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657487 -389.44673 -389.44673 -46.66605 -32.319253 -2.1962271 -105.48267 -389.44673 0 1657500 -389.44684 -389.44684 -3.0110933 -5.1300333 -4.8198631 0.91661648 -389.44684 0 1657600 -389.44689 -389.44689 -0.31172832 -0.1184065 -0.91861947 0.101841 -389.44689 0 1657700 -389.44689 -389.44689 -0.45329436 -0.40529166 -0.44264759 -0.51194383 -389.44689 0 1657800 -389.44689 -389.44689 -0.012815482 -0.041141889 0.0320195 -0.029324057 -389.44689 0 1657900 -389.44689 -389.44689 0.00092788703 0.0014833093 0.0012022203 9.8131547e-05 -389.44689 0 1658000 -389.44689 -389.44689 1.8877381e-06 -1.5555677e-05 7.1931316e-05 -5.0712425e-05 -389.44689 0 1658100 -389.44689 -389.44689 2.2633301e-07 1.6311814e-07 2.922009e-07 2.2367998e-07 -389.44689 0 1658177 -389.44689 -389.44689 1.3938972e-07 1.5133974e-07 9.0472361e-08 1.7635705e-07 -389.44689 0 Loop time of 0.429665 on 1 procs for 690 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 = -389.446732705 -389.44689218 -389.44689218 Force two-norm initial, final = 0.134147 2.97061e-10 Force max component initial, final = 0.125357 2.09598e-10 Final line search alpha, max atom move = 1 2.09598e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36004 | 0.36004 | 0.36004 | 0.0 | 83.79 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.66 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 3.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.13 Other | | 0.03971 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658177 -389.45245 -389.45245 10.349127 0.68740466 -3.7623212 34.122298 -389.45245 0 1658200 -389.45246 -389.45246 -3.0622962 -4.6677597 -0.63488346 -3.8842455 -389.45246 0 1658300 -389.45246 -389.45246 -0.87754427 -0.20378387 -1.4753433 -0.95350568 -389.45246 0 1658400 -389.45246 -389.45246 -0.85362988 -0.59679908 -1.0188906 -0.94519996 -389.45246 0 1658500 -389.45246 -389.45246 -0.65889589 -0.91710017 -0.38829913 -0.67128837 -389.45246 0 1658600 -389.45246 -389.45246 0.13118405 0.090357711 0.1860092 0.11718525 -389.45246 0 1658700 -389.45246 -389.45246 0.0023671458 0.015950018 -0.0014900902 -0.0073584901 -389.45246 0 1658800 -389.45246 -389.45246 0.0035269733 0.005917641 0.00076612507 0.003897154 -389.45246 0 1658900 -389.45246 -389.45246 -6.159037e-07 5.7844088e-05 -5.4115756e-05 -5.5760434e-06 -389.45246 0 1659000 -389.45246 -389.45246 -6.768709e-10 6.258296e-10 -5.9259524e-09 3.2695101e-09 -389.45246 0 1659076 -389.45246 -389.45246 1.2227736e-08 1.0097412e-08 1.4366867e-08 1.2218928e-08 -389.45246 0 Loop time of 0.533651 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452450261 -389.452459096 -389.452459096 Force two-norm initial, final = 0.0415564 2.87972e-11 Force max component initial, final = 0.040547 1.70726e-11 Final line search alpha, max atom move = 1 1.70726e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46148 | 0.46148 | 0.46148 | 0.0 | 86.48 Neigh | 0.0029721 | 0.0029721 | 0.0029721 | 0.0 | 0.56 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 2.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Other | | 0.05241 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659076 -389.44166 -389.44166 -147.87048 -115.21691 -40.14169 -288.25284 -389.44166 0 1659100 -389.44209 -389.44209 12.646355 4.8008547 -1.1298051 34.268017 -389.44209 0 1659200 -389.44224 -389.44224 3.1703987 -3.4291827 12.358366 0.58201253 -389.44224 0 1659300 -389.44224 -389.44224 -0.50620087 -0.7216258 -0.20946524 -0.58751158 -389.44224 0 1659400 -389.44224 -389.44224 -0.11477195 -0.25583041 0.002094405 -0.09057985 -389.44224 0 1659500 -389.44224 -389.44224 -0.079970406 0.46207025 -0.034371778 -0.66760969 -389.44224 0 1659600 -389.44224 -389.44224 0.013671064 0.013790835 0.016168917 0.011053439 -389.44224 0 1659700 -389.44224 -389.44224 -0.00051189179 -0.00045158767 -0.00070196109 -0.00038212662 -389.44224 0 1659800 -389.44224 -389.44224 5.9496467e-06 -1.741693e-05 2.640973e-05 8.8561399e-06 -389.44224 0 1659887 -389.44224 -389.44224 1.781066e-08 3.3470522e-08 2.4779804e-08 -4.8183465e-09 -389.44224 0 Loop time of 0.498314 on 1 procs for 811 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 = -389.441659478 -389.442242834 -389.442242834 Force two-norm initial, final = 0.373578 6.54606e-11 Force max component initial, final = 0.342534 3.97619e-11 Final line search alpha, max atom move = 1 3.97619e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42117 | 0.42117 | 0.42117 | 0.0 | 84.52 Neigh | 0.015408 | 0.015408 | 0.015408 | 0.0 | 3.09 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 3.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.0459 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1659887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659887 -389.40903 -389.40903 -126.53542 -144.0587 -48.133679 -187.41387 -389.40903 0 1659900 -389.40917 -389.40917 1.7773058 20.782426 -9.797467 -5.6530413 -389.40917 0 1660000 -389.40925 -389.40925 1.3700233 2.1206985 -0.037800091 2.0271716 -389.40925 0 1660100 -389.40925 -389.40925 0.2411582 0.18005112 0.18742025 0.35600323 -389.40925 0 1660200 -389.40925 -389.40925 0.095288096 0.08654868 0.087730027 0.11158558 -389.40925 0 1660300 -389.40925 -389.40925 -0.22274161 -0.16373423 -0.24920298 -0.25528762 -389.40925 0 1660400 -389.40925 -389.40925 0.0029618425 0.0049064687 -0.00099473295 0.0049737917 -389.40925 0 1660500 -389.40925 -389.40925 0.00012997387 0.00026962623 0.00024940994 -0.00012911457 -389.40925 0 1660600 -389.40925 -389.40925 1.742892e-06 1.8596141e-06 1.875708e-06 1.4933538e-06 -389.40925 0 1660700 -389.40925 -389.40925 -1.4131803e-07 -7.8953813e-07 9.1488107e-08 2.7409593e-07 -389.40925 0 1660783 -389.40925 -389.40925 2.5430204e-08 2.6025077e-08 2.1566312e-08 2.8699225e-08 -389.40925 0 Loop time of 0.547032 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 = -389.409030422 -389.409246439 -389.409246439 Force two-norm initial, final = 0.288884 5.51694e-11 Force max component initial, final = 0.222648 3.40943e-11 Final line search alpha, max atom move = 1 3.40943e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4699 | 0.4699 | 0.4699 | 0.0 | 85.90 Neigh | 0.0083117 | 0.0083117 | 0.0083117 | 0.0 | 1.52 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 3.03 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.05145 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1660783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660783 -389.34568 -389.34568 43.310554 -40.076876 -27.491513 197.50005 -389.34568 0 1660800 -389.34692 -389.34692 -110.85744 -104.94689 -85.492328 -142.1331 -389.34692 0 1660900 -389.34701 -389.34701 -0.22152902 0.43454589 0.64241523 -1.7415482 -389.34701 0 1661000 -389.34701 -389.34701 0.21169267 0.34922453 0.090182902 0.19567058 -389.34701 0 1661100 -389.34701 -389.34701 7.8441562e-05 -0.00023726246 -8.5771408e-05 0.00055835855 -389.34701 0 1661181 -389.34701 -389.34701 -1.8845419e-06 1.0271428e-05 2.7069881e-05 -4.2994935e-05 -389.34701 0 Loop time of 0.255022 on 1 procs for 398 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 = -389.34568208 -389.347013954 -389.347013954 Force two-norm initial, final = 0.279767 1.01172e-07 Force max component initial, final = 0.234589 5.10625e-08 Final line search alpha, max atom move = 1 5.10625e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20527 | 0.20527 | 0.20527 | 0.0 | 80.49 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 7.42 Comm | 0.0082266 | 0.0082266 | 0.0082266 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.12 Other | | 0.02221 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1661181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661181 -389.25525 -389.25525 194.58302 70.701296 16.903775 496.14397 -389.25525 0 1661200 -389.25895 -389.25895 -24.29381 8.5777791 35.087132 -116.54634 -389.25895 0 1661300 -389.25933 -389.25933 -1.787696 4.2586325 -0.32357347 -9.2981469 -389.25933 0 1661400 -389.25934 -389.25934 0.22270416 -2.300085 1.6482724 1.3199251 -389.25934 0 1661500 -389.25934 -389.25934 0.73581095 1.5090713 0.32248891 0.37587263 -389.25934 0 1661600 -389.25934 -389.25934 0.0068965116 0.014565692 0.0070787685 -0.00095492605 -389.25934 0 1661700 -389.25934 -389.25934 -0.00050136925 -0.0029448754 -0.00079794665 0.0022387143 -389.25934 0 1661800 -389.25934 -389.25934 7.1981908e-05 3.6431056e-05 -0.00027879702 0.00045831169 -389.25934 0 1661900 -389.25934 -389.25934 -1.1726237e-05 -3.7095304e-05 1.9814809e-05 -1.7898216e-05 -389.25934 0 1661993 -389.25934 -389.25934 3.6554546e-08 2.7040437e-07 6.2243769e-07 -7.8317842e-07 -389.25934 0 Loop time of 0.498425 on 1 procs for 812 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255252802 -389.259341665 -389.259341665 Force two-norm initial, final = 0.640589 4.73764e-09 Force max component initial, final = 0.589359 9.83e-10 Final line search alpha, max atom move = 1 9.83e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41955 | 0.41955 | 0.41955 | 0.0 | 84.17 Neigh | 0.017 | 0.017 | 0.017 | 0.0 | 3.41 Comm | 0.015428 | 0.015428 | 0.015428 | 0.0 | 3.10 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.04567 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1661993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661993 -389.14894 -389.14894 334.81626 196.92343 78.133885 729.39147 -389.14894 0 1662000 -389.15403 -389.15403 -43.749686 -35.543919 -27.619126 -68.086014 -389.15403 0 1662100 -389.15633 -389.15633 -2.9842556 3.8923699 -2.2474703 -10.597666 -389.15633 0 1662200 -389.15635 -389.15635 1.1688822 1.9848294 0.15063139 1.3711859 -389.15635 0 1662300 -389.15635 -389.15635 -1.2595608 -1.2804544 -1.429532 -1.0686962 -389.15635 0 1662400 -389.15635 -389.15635 0.11607072 0.17819841 -0.028924082 0.19893783 -389.15635 0 1662500 -389.15635 -389.15635 0.0011041256 -0.021270281 0.0011309674 0.02345169 -389.15635 0 1662600 -389.15635 -389.15635 1.8478044e-05 -4.0065947e-05 1.522147e-05 8.0278608e-05 -389.15635 0 1662700 -389.15635 -389.15635 -1.6033365e-07 -1.7926296e-07 -1.4087581e-07 -1.6086217e-07 -389.15635 0 1662726 -389.15635 -389.15635 2.2908592e-06 1.7542531e-06 -1.1999624e-05 1.7117948e-05 -389.15635 0 Loop time of 0.467301 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 = -389.148939364 -389.156349003 -389.156349003 Force two-norm initial, final = 0.953193 2.49907e-08 Force max component initial, final = 0.866678 2.03384e-08 Final line search alpha, max atom move = 1 2.03384e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38572 | 0.38572 | 0.38572 | 0.0 | 82.54 Neigh | 0.023923 | 0.023923 | 0.023923 | 0.0 | 5.12 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 3.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.13 Other | | 0.04228 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1662726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662726 -389.03759 -389.03759 347.38715 153.52122 68.868509 819.77171 -389.03759 0 1662800 -389.04642 -389.04642 -55.977923 -14.64598 -81.321198 -71.966592 -389.04642 0 1662900 -389.04654 -389.04654 0.004770405 -0.26906017 0.15343667 0.12993471 -389.04654 0 1663000 -389.04654 -389.04654 0.35444869 -0.21057217 1.5083079 -0.23438969 -389.04654 0 1663100 -389.04654 -389.04654 -0.059855861 0.11407555 0.0042897515 -0.29793288 -389.04654 0 1663200 -389.04654 -389.04654 0.036353893 0.11211973 -0.03041163 0.027353576 -389.04654 0 1663300 -389.04654 -389.04654 0.00061047315 -0.0044593164 0.00681936 -0.0005286242 -389.04654 0 1663400 -389.04654 -389.04654 5.4775863e-05 0.0050739715 -0.0031608298 -0.0017488141 -389.04654 0 1663500 -389.04654 -389.04654 -0.00018193455 -0.0001717759 -0.00016389021 -0.00021013755 -389.04654 0 1663600 -389.04654 -389.04654 -4.2164724e-06 -4.9999965e-06 -5.2363418e-06 -2.413079e-06 -389.04654 0 1663700 -389.04654 -389.04654 -4.965783e-08 8.0950099e-08 -2.2705254e-07 -2.8710506e-09 -389.04654 0 1663702 -389.04654 -389.04654 4.5314234e-09 3.4922973e-09 3.3571362e-08 -2.346939e-08 -389.04654 0 Loop time of 0.609975 on 1 procs for 976 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 = -389.037586531 -389.04654214 -389.04654214 Force two-norm initial, final = 1.04629 7.18242e-11 Force max component initial, final = 0.974578 3.99307e-11 Final line search alpha, max atom move = 1 3.99307e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50991 | 0.50991 | 0.50991 | 0.0 | 83.59 Neigh | 0.02451 | 0.02451 | 0.02451 | 0.0 | 4.02 Comm | 0.019112 | 0.019112 | 0.019112 | 0.0 | 3.13 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.13 Other | | 0.05547 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 81 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 : 1663702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663702 -388.92543 -388.92543 406.63193 263.09027 118.2858 838.51973 -388.92543 0 1663800 -388.93449 -388.93449 -2.4636548 -12.740257 4.2675931 1.0816991 -388.93449 0 1663900 -388.93458 -388.93458 15.390773 14.341389 20.006682 11.824249 -388.93458 0 1664000 -388.93458 -388.93458 0.41001505 0.61223345 0.41054647 0.20726523 -388.93458 0 1664100 -388.93458 -388.93458 0.061670181 0.11095511 0.051834738 0.022220691 -388.93458 0 1664200 -388.93458 -388.93458 -0.00013120661 0.00027744151 0.0041070371 -0.0047780985 -388.93458 0 1664300 -388.93458 -388.93458 -1.8194663e-05 -1.8417405e-05 -2.0985381e-05 -1.5181204e-05 -388.93458 0 1664317 -388.93458 -388.93458 -5.4572993e-06 -7.7521193e-06 2.8572243e-06 -1.1477003e-05 -388.93458 0 Loop time of 0.384785 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 = -388.92543121 -388.934584276 -388.934584276 Force two-norm initial, final = 1.10787 1.71051e-08 Force max component initial, final = 0.99745 1.36529e-08 Final line search alpha, max atom move = 1 1.36529e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31503 | 0.31503 | 0.31503 | 0.0 | 81.87 Neigh | 0.021923 | 0.021923 | 0.021923 | 0.0 | 5.70 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 3.23 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.12 Other | | 0.03484 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1664317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664317 -388.81934 -388.81934 502.42112 390.55808 194.61023 922.09504 -388.81934 0 1664400 -388.83052 -388.83052 -54.010211 -35.543675 -76.286488 -50.200471 -388.83052 0 1664500 -388.83078 -388.83078 7.7108638 3.9251377 13.294977 5.9124769 -388.83078 0 1664600 -388.83078 -388.83078 -1.5050779 -1.0125244 -2.453804 -1.0489054 -388.83078 0 1664700 -388.83078 -388.83078 0.11260818 0.36587767 -0.006819208 -0.021233932 -388.83078 0 1664800 -388.83078 -388.83078 0.083716308 0.095406236 0.072731881 0.083010808 -388.83078 0 1664838 -388.83078 -388.83078 0.00025344983 -0.00022466775 0.0019199812 -0.00093496394 -388.83078 0 Loop time of 0.334318 on 1 procs for 521 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 = -388.819337576 -388.830782035 -388.830782035 Force two-norm initial, final = 1.26437 1.08652e-05 Force max component initial, final = 1.09753 2.28689e-06 Final line search alpha, max atom move = 1 2.28689e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26784 | 0.26784 | 0.26784 | 0.0 | 80.11 Neigh | 0.025305 | 0.025305 | 0.025305 | 0.0 | 7.57 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 3.27 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.11 Other | | 0.0298 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1664838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664838 -388.72955 -388.72955 457.48546 323.84832 186.48627 862.1218 -388.72955 0 1664900 -388.74094 -388.74094 -8.9105401 -24.960452 18.092002 -19.86317 -388.74094 0 1665000 -388.74145 -388.74145 -0.020514548 4.6641737 -1.0218219 -3.7038954 -388.74145 0 1665100 -388.74147 -388.74147 -0.28497035 -0.0077378096 -0.44646247 -0.40071077 -388.74147 0 1665200 -388.74147 -388.74147 -0.022583106 -0.054596347 -0.039490881 0.026337911 -388.74147 0 1665300 -388.74147 -388.74147 0.00064258923 -0.040868805 0.0010905424 0.041706031 -388.74147 0 1665400 -388.74147 -388.74147 0.060399012 0.056722085 0.0040974804 0.12037747 -388.74147 0 1665500 -388.74147 -388.74147 0.033208357 0.025320494 0.035466783 0.038837794 -388.74147 0 1665600 -388.74147 -388.74147 0.00053744725 -0.011670868 -0.001109263 0.014392473 -388.74147 0 1665700 -388.74147 -388.74147 3.0081241e-05 0.00020358706 -0.00038863438 0.00027529103 -388.74147 0 1665800 -388.74147 -388.74147 -4.223748e-06 -1.970532e-05 1.5126047e-06 5.5214712e-06 -388.74147 0 1665900 -388.74147 -388.74147 2.4001665e-08 -3.0098865e-08 9.5850106e-09 9.2518851e-08 -388.74147 0 Loop time of 0.653088 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.729547314 -388.741472965 -388.741472965 Force two-norm initial, final = 1.16377 1.18164e-10 Force max component initial, final = 1.02698 1.10215e-10 Final line search alpha, max atom move = 1 1.10215e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53886 | 0.53886 | 0.53886 | 0.0 | 82.51 Neigh | 0.033841 | 0.033841 | 0.033841 | 0.0 | 5.18 Comm | 0.020721 | 0.020721 | 0.020721 | 0.0 | 3.17 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.12 Other | | 0.05868 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 111 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 : 1665900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665900 -388.66175 -388.66175 403.78559 356.84159 141.8956 712.61957 -388.66175 0 1666000 -388.67344 -388.67344 -18.119621 -5.2761629 -36.915612 -12.167088 -388.67344 0 1666100 -388.6741 -388.6741 0.32774824 0.97515247 -1.2293648 1.237457 -388.6741 0 1666200 -388.67413 -388.67413 -0.78592728 -0.66274076 -0.57365375 -1.1213873 -388.67413 0 1666300 -388.67413 -388.67413 1.3377558 0.0090509261 -2.5049394 6.5091559 -388.67413 0 1666400 -388.67413 -388.67413 0.090953276 -0.049306371 -0.0035195703 0.32568577 -388.67413 0 1666500 -388.67413 -388.67413 -0.1163784 -0.10590406 -0.15092713 -0.092304009 -388.67413 0 1666600 -388.67413 -388.67413 -0.043799957 -0.019568457 -0.12100559 0.0091741753 -388.67413 0 1666687 -388.67413 -388.67413 0.0092077108 0.0088990526 0.0093777381 0.0093463419 -388.67413 0 Loop time of 0.507766 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661751992 -388.674134244 -388.674134244 Force two-norm initial, final = 1.00192 2.24785e-05 Force max component initial, final = 0.849719 1.11979e-05 Final line search alpha, max atom move = 1 1.11979e-05 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39958 | 0.39958 | 0.39958 | 0.0 | 78.69 Neigh | 0.045655 | 0.045655 | 0.045655 | 0.0 | 8.99 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.36 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.11 Other | | 0.04476 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14247 ave 14247 max 14247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14247 Ave neighs/atom = 122.819 Neighbor list builds = 153 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666687 -388.62079 -388.62079 291.56192 324.6397 87.572099 462.47397 -388.62079 0 1666700 -388.62638 -388.62638 -150.17331 -158.72529 -117.73596 -174.05869 -388.62638 0 1666800 -388.63157 -388.63157 -7.0330333 -4.854409 -11.294056 -4.9506346 -388.63157 0 1666900 -388.63168 -388.63168 -1.2428049 -0.76953559 -1.9964144 -0.96246468 -388.63168 0 1667000 -388.63169 -388.63169 -0.53721459 -0.31393403 -0.95947337 -0.33823639 -388.63169 0 1667100 -388.63169 -388.63169 0.091744929 0.23729934 0.11365705 -0.075721597 -388.63169 0 1667200 -388.63169 -388.63169 -0.53889627 -0.53691436 -0.71965798 -0.36011646 -388.63169 0 1667300 -388.63169 -388.63169 -0.0054800664 -0.004343234 -0.005900159 -0.0061968063 -388.63169 0 1667400 -388.63169 -388.63169 -0.0006163354 -0.00087871099 -0.00047717613 -0.00049311908 -388.63169 0 1667500 -388.63169 -388.63169 -5.6876348e-07 -7.8890168e-07 -2.9314394e-07 -6.2424482e-07 -388.63169 0 1667579 -388.63169 -388.63169 -7.5070801e-10 -2.2844126e-09 -9.2581551e-10 9.5810411e-10 -388.63169 0 Loop time of 0.576295 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620791339 -388.631692256 -388.631692256 Force two-norm initial, final = 0.711997 2.62128e-11 Force max component initial, final = 0.552132 6.62666e-12 Final line search alpha, max atom move = 1 6.62666e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4537 | 0.4537 | 0.4537 | 0.0 | 78.73 Neigh | 0.032464 | 0.032464 | 0.032464 | 0.0 | 5.63 Comm | 0.017992 | 0.017992 | 0.017992 | 0.0 | 3.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.07131 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14200 Ave neighs/atom = 122.414 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667579 -388.59962 -388.59962 318.03284 353.29479 92.469211 508.33452 -388.59962 0 1667600 -388.60557 -388.60557 293.65418 300.6275 318.22956 262.10547 -388.60557 0 1667700 -388.61165 -388.61165 -31.115459 -53.308179 5.8321648 -45.870362 -388.61165 0 1667800 -388.61229 -388.61229 -3.1711313 -1.9153371 0.12230798 -7.7203648 -388.61229 0 1667900 -388.61233 -388.61233 3.4446054 3.8761933 3.6436532 2.8139697 -388.61233 0 1668000 -388.61234 -388.61234 0.91772893 0.67774523 1.0407896 1.034652 -388.61234 0 1668100 -388.61234 -388.61234 0.087215711 0.08837549 0.052361965 0.12090968 -388.61234 0 1668129 -388.61234 -388.61234 0.0019743453 -0.020067624 -0.0026310038 0.028621664 -388.61234 0 Loop time of 0.385503 on 1 procs for 550 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 = -388.599623415 -388.612335243 -388.612335243 Force two-norm initial, final = 0.768739 4.6737e-05 Force max component initial, final = 0.607605 3.42e-05 Final line search alpha, max atom move = 1 3.42e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28258 | 0.28258 | 0.28258 | 0.0 | 73.30 Neigh | 0.057152 | 0.057152 | 0.057152 | 0.0 | 14.83 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.61 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.11 Other | | 0.03134 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 191 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 : 1668129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668129 -388.61531 -388.61531 451.6831 505.57004 147.85175 701.62751 -388.61531 0 1668200 -388.62699 -388.62699 -10.335998 -22.745278 2.1911998 -10.453916 -388.62699 0 1668300 -388.62804 -388.62804 0.16404839 -0.61531361 1.9268009 -0.81934208 -388.62804 0 1668400 -388.62806 -388.62806 0.44816749 0.17467881 0.26328145 0.90654221 -388.62806 0 1668500 -388.62806 -388.62806 0.0055051987 0.43778919 -0.27706289 -0.14421071 -388.62806 0 1668600 -388.62806 -388.62806 -0.0069327948 0.12387926 -0.084564154 -0.060113491 -388.62806 0 1668700 -388.62806 -388.62806 -0.26368572 -0.460203 -0.28726155 -0.043592609 -388.62806 0 1668800 -388.62806 -388.62806 0.01448417 0.066942707 -0.061878436 0.038388237 -388.62806 0 1668900 -388.62806 -388.62806 0.0037793391 -0.018042143 0.013174155 0.016206005 -388.62806 0 1669000 -388.62806 -388.62806 0.0061052856 0.0041189857 0.0098898666 0.0043070045 -388.62806 0 1669070 -388.62806 -388.62806 0.026430756 0.02162116 0.028813215 0.028857894 -388.62806 0 Loop time of 0.575572 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 = -388.61531436 -388.62806037 -388.62806037 Force two-norm initial, final = 1.0636 5.64738e-05 Force max component initial, final = 0.840457 3.45757e-05 Final line search alpha, max atom move = 1 3.45757e-05 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47463 | 0.47463 | 0.47463 | 0.0 | 82.46 Neigh | 0.029073 | 0.029073 | 0.029073 | 0.0 | 5.05 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 3.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.13 Other | | 0.05247 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1669070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669070 -388.64307 -388.64307 170.14087 178.26113 93.765881 238.39559 -388.64307 0 1669100 -388.64398 -388.64398 -0.69271698 9.8543554 -17.393592 5.4610854 -388.64398 0 1669200 -388.64425 -388.64425 -1.481851 -1.348446 -0.46631141 -2.6307956 -388.64425 0 1669300 -388.64425 -388.64425 -1.0399735 -0.64863094 -1.977968 -0.4933216 -388.64425 0 1669400 -388.64425 -388.64425 0.59986067 1.4448051 0.12868866 0.2260882 -388.64425 0 1669500 -388.64425 -388.64425 -0.070717439 -0.32255288 0.16967844 -0.059277877 -388.64425 0 1669600 -388.64425 -388.64425 -0.11615054 -0.12533896 -0.15009646 -0.073016189 -388.64425 0 1669700 -388.64425 -388.64425 -0.016671852 0.00025470781 0.0021702213 -0.052440485 -388.64425 0 1669800 -388.64425 -388.64425 -0.047516492 -0.044889421 -0.047526446 -0.050133608 -388.64425 0 1669900 -388.64425 -388.64425 -0.00076028029 -0.0016581801 -0.00035936679 -0.00026329394 -388.64425 0 1669947 -388.64425 -388.64425 -0.00020345773 -0.00022199808 -0.00089221754 0.00050384244 -388.64425 0 Loop time of 0.547321 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643072643 -388.644248386 -388.644248386 Force two-norm initial, final = 0.380181 1.30034e-06 Force max component initial, final = 0.28602 1.07092e-06 Final line search alpha, max atom move = 1 1.07092e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45386 | 0.45386 | 0.45386 | 0.0 | 82.92 Neigh | 0.023173 | 0.023173 | 0.023173 | 0.0 | 4.23 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 3.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.12 Other | | 0.05172 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1669947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669947 -388.65158 -388.65158 61.82957 74.391188 19.46903 91.628491 -388.65158 0 1670000 -388.65172 -388.65172 3.4967327 4.0507688 3.8968515 2.5425779 -388.65172 0 1670100 -388.65174 -388.65174 1.6695278 2.0934998 1.2593374 1.6557463 -388.65174 0 1670200 -388.65174 -388.65174 -0.044990131 -0.037692628 0.042151593 -0.13942936 -388.65174 0 1670256 -388.65174 -388.65174 -0.040899961 -0.044493466 -0.062375776 -0.015830641 -388.65174 0 Loop time of 0.190177 on 1 procs for 309 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 = -388.651576125 -388.651735112 -388.651735112 Force two-norm initial, final = 0.145707 0.000112623 Force max component initial, final = 0.109981 7.48821e-05 Final line search alpha, max atom move = 1 7.48821e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15732 | 0.15732 | 0.15732 | 0.0 | 82.72 Neigh | 0.0087202 | 0.0087202 | 0.0087202 | 0.0 | 4.59 Comm | 0.0061827 | 0.0061827 | 0.0061827 | 0.0 | 3.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.13 Other | | 0.01767 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1670256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670256 -388.64816 -388.64816 -28.284083 -34.503979 -8.8865172 -41.461753 -388.64816 0 1670300 -388.64819 -388.64819 3.4876236 4.6710051 4.2385021 1.5533635 -388.64819 0 1670400 -388.64819 -388.64819 0.050933963 -0.28400411 0.21608942 0.22071659 -388.64819 0 1670500 -388.64819 -388.64819 -0.059354905 -0.080563493 -0.027720224 -0.069780998 -388.64819 0 1670600 -388.64819 -388.64819 -0.00071261169 -0.0083455407 0.055011762 -0.048804056 -388.64819 0 1670700 -388.64819 -388.64819 -0.0036249075 -0.0032692311 -0.0038304694 -0.0037750219 -388.64819 0 1670800 -388.64819 -388.64819 1.7202443e-05 3.7473926e-06 9.3718052e-06 3.8488132e-05 -388.64819 0 1670900 -388.64819 -388.64819 6.1663928e-09 6.8975048e-08 -2.9380052e-08 -2.1095818e-08 -388.64819 0 1671000 -388.64819 -388.64819 1.2619928e-09 2.1410059e-09 -2.1572723e-09 3.8022448e-09 -388.64819 0 1671044 -388.64819 -388.64819 3.0120005e-09 4.7513999e-09 6.7185996e-10 3.6127415e-09 -388.64819 0 Loop time of 0.458566 on 1 procs for 788 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 = -388.648158584 -388.64819197 -388.64819197 Force two-norm initial, final = 0.0665665 1.03854e-11 Force max component initial, final = 0.0497739 5.70368e-12 Final line search alpha, max atom move = 1 5.70368e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 85.52 Neigh | 0.0066831 | 0.0066831 | 0.0066831 | 0.0 | 1.46 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.13 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.14 Other | | 0.04455 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1671044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671044 -388.63423 -388.63423 -105.83719 -128.90332 -32.00672 -156.60153 -388.63423 0 1671100 -388.63472 -388.63472 1.7652099 -9.3441583 16.357287 -1.7174993 -388.63472 0 1671200 -388.63475 -388.63475 -2.452503 2.1064701 -4.1817707 -5.2822085 -388.63475 0 1671300 -388.63475 -388.63475 -1.2435907 -2.0744932 -1.9079475 0.25166871 -388.63475 0 1671400 -388.63475 -388.63475 2.4777983 4.3139983 2.1295983 0.98979821 -388.63475 0 1671500 -388.63475 -388.63475 0.014755361 0.17580153 -0.10907706 -0.022458389 -388.63475 0 1671600 -388.63475 -388.63475 0.00067185473 -0.010132153 -0.0047303962 0.016878114 -388.63475 0 1671700 -388.63475 -388.63475 -0.030657927 -0.015731421 -0.022363983 -0.053878378 -388.63475 0 1671800 -388.63475 -388.63475 -0.0041536623 -0.0086220254 -0.0052178309 0.0013788695 -388.63475 0 1671900 -388.63475 -388.63475 1.5025663e-06 -2.8009701e-05 -4.7647652e-05 8.0165052e-05 -388.63475 0 1671957 -388.63475 -388.63475 6.2850394e-06 2.3906508e-06 5.9548074e-06 1.050966e-05 -388.63475 0 Loop time of 0.545943 on 1 procs for 913 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634234638 -388.634752159 -388.634752159 Force two-norm initial, final = 0.250085 1.49069e-08 Force max component initial, final = 0.187983 1.26148e-08 Final line search alpha, max atom move = 1 1.26148e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45697 | 0.45697 | 0.45697 | 0.0 | 83.70 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 3.61 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 3.15 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05124 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1671957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671957 -388.61369 -388.61369 -236.18977 -236.49995 -153.1578 -318.91158 -388.61369 0 1672000 -388.61604 -388.61604 -7.9420088 -9.5513404 -5.284007 -8.9906791 -388.61604 0 1672100 -388.61629 -388.61629 -0.93408639 0.076355329 1.3872644 -4.2658789 -388.61629 0 1672200 -388.6163 -388.6163 -0.94169165 -0.042908729 -0.80527151 -1.9768947 -388.6163 0 1672300 -388.6163 -388.6163 -0.079167353 -0.12081215 -0.078017212 -0.038672698 -388.6163 0 1672400 -388.6163 -388.6163 0.056665164 0.067793506 0.050689195 0.051512792 -388.6163 0 1672500 -388.6163 -388.6163 0.00069971374 0.0017603542 0.00087580553 -0.00053701855 -388.6163 0 1672567 -388.6163 -388.6163 -0.0023712802 -0.0035528003 -0.0027592241 -0.0008018162 -388.6163 0 Loop time of 0.375127 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 = -388.613688018 -388.616296636 -388.616296636 Force two-norm initial, final = 0.518137 5.50884e-06 Force max component initial, final = 0.382708 4.26077e-06 Final line search alpha, max atom move = 1 4.26077e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30326 | 0.30326 | 0.30326 | 0.0 | 80.84 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 6.71 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 3.28 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03382 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1672567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672567 -388.60067 -388.60067 -441.30038 -551.21494 -160.043 -612.64321 -388.60067 0 1672600 -388.61295 -388.61295 -25.33134 77.632395 -35.4002 -118.22621 -388.61295 0 1672700 -388.62024 -388.62024 73.587849 178.56202 28.029675 14.171854 -388.62024 0 1672800 -388.62083 -388.62083 1.106801 1.8887016 -0.84194759 2.2736491 -388.62083 0 1672900 -388.62087 -388.62087 1.3406069 1.361674 1.4679465 1.1922002 -388.62087 0 1673000 -388.62087 -388.62087 -0.15514553 -0.15398043 -0.38587822 0.07442205 -388.62087 0 1673100 -388.62087 -388.62087 -0.045757313 -0.015347998 -0.076600075 -0.045323866 -388.62087 0 1673200 -388.62087 -388.62087 -0.020164241 -0.0019809848 -0.029103989 -0.029407749 -388.62087 0 1673300 -388.62087 -388.62087 0.0076196052 -0.037586044 -0.047613686 0.10805855 -388.62087 0 1673400 -388.62087 -388.62087 0.0026696268 0.0024135805 0.0035660943 0.0020292056 -388.62087 0 1673500 -388.62087 -388.62087 6.2294394e-06 0.00013350802 -0.00037707081 0.00026225111 -388.62087 0 1673600 -388.62087 -388.62087 -2.4121425e-06 -1.5910032e-06 3.4755935e-06 -9.1210178e-06 -388.62087 0 1673685 -388.62087 -388.62087 -4.0999003e-09 2.7137688e-07 -2.1594485e-07 -6.7731735e-08 -388.62087 0 Loop time of 0.719971 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600674406 -388.620874614 -388.620874614 Force two-norm initial, final = 1.01888 4.25225e-10 Force max component initial, final = 0.734601 3.24595e-10 Final line search alpha, max atom move = 1 3.24595e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56364 | 0.56364 | 0.56364 | 0.0 | 78.29 Neigh | 0.067509 | 0.067509 | 0.067509 | 0.0 | 9.38 Comm | 0.024559 | 0.024559 | 0.024559 | 0.0 | 3.41 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.11 Other | | 0.06323 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 218 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 : 1673685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673685 -388.64471 -388.64471 -370.25168 -347.78718 -108.17623 -654.79165 -388.64471 0 1673700 -388.65242 -388.65242 -466.02633 -669.79377 -457.70162 -270.5836 -388.65242 0 1673800 -388.65702 -388.65702 0.476917 -1.6739993 9.1634302 -6.0586799 -388.65702 0 1673900 -388.65709 -388.65709 0.0096902835 0.094518269 -0.045744491 -0.019702928 -388.65709 0 1674000 -388.65709 -388.65709 1.6677018 2.1715709 0.72474205 2.1067924 -388.65709 0 1674100 -388.65709 -388.65709 -1.0354909 -2.7739835 -0.10070503 -0.23178423 -388.65709 0 1674200 -388.65709 -388.65709 -0.34811705 -0.3140866 -0.64340678 -0.086857778 -388.65709 0 1674300 -388.65709 -388.65709 -0.19528327 -0.38298943 0.053150107 -0.25601049 -388.65709 0 1674400 -388.65709 -388.65709 0.018944241 0.049307836 0.069520601 -0.061995715 -388.65709 0 1674500 -388.65709 -388.65709 -0.21789255 -0.23817163 -0.24691183 -0.16859418 -388.65709 0 1674600 -388.65709 -388.65709 -0.00010686433 -0.00031102796 3.2200833e-05 -4.1765879e-05 -388.65709 0 1674700 -388.65709 -388.65709 -8.1774961e-05 -8.4666929e-05 -9.2303183e-05 -6.8354769e-05 -388.65709 0 1674800 -388.65709 -388.65709 -3.2100406e-06 -2.9943011e-06 -3.4222697e-06 -3.2135509e-06 -388.65709 0 1674900 -388.65709 -388.65709 -2.7491491e-09 3.1839438e-09 -3.3526138e-09 -8.0787772e-09 -388.65709 0 1674934 -388.65709 -388.65709 6.763549e-09 8.6646272e-09 9.6822123e-09 1.9438075e-09 -388.65709 0 Loop time of 0.765849 on 1 procs for 1249 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 = -388.644714016 -388.657094903 -388.657094903 Force two-norm initial, final = 0.915694 1.66172e-11 Force max component initial, final = 0.783051 1.15624e-11 Final line search alpha, max atom move = 1 1.15624e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63248 | 0.63248 | 0.63248 | 0.0 | 82.59 Neigh | 0.035626 | 0.035626 | 0.035626 | 0.0 | 4.65 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 3.22 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.13 Other | | 0.07187 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 122.69 Neighbor list builds = 122 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 : 1674934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674934 -388.70302 -388.70302 -400.99416 -359.45329 -110.21454 -733.31465 -388.70302 0 1675000 -388.71449 -388.71449 -0.23406873 -11.253052 61.839585 -51.288738 -388.71449 0 1675100 -388.71597 -388.71597 -2.0478825 -3.4147037 -2.6396561 -0.089287676 -388.71597 0 1675200 -388.71598 -388.71598 0.09921277 2.6716097 -1.9409214 -0.43304999 -388.71598 0 1675300 -388.71598 -388.71598 -0.68811669 -1.4194315 -0.2607951 -0.38412349 -388.71598 0 1675400 -388.71599 -388.71599 0.2041541 0.17976219 0.20370232 0.2289978 -388.71599 0 1675500 -388.71599 -388.71599 -0.26660926 -0.25942484 -0.10498317 -0.43541978 -388.71599 0 1675598 -388.71599 -388.71599 -0.010942522 -0.036275546 -0.045716887 0.049164867 -388.71599 0 Loop time of 0.41245 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 = -388.703021385 -388.715985857 -388.715985857 Force two-norm initial, final = 1.00984 0.000105238 Force max component initial, final = 0.875905 5.87404e-05 Final line search alpha, max atom move = 1 5.87404e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32984 | 0.32984 | 0.32984 | 0.0 | 79.97 Neigh | 0.03154 | 0.03154 | 0.03154 | 0.0 | 7.65 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 3.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.03672 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675598 -388.7868 -388.7868 -341.19607 -323.7663 -167.27974 -532.54216 -388.7868 0 1675600 -388.78707 -388.78707 -46.66282 -73.974905 -180.44228 114.42872 -388.78707 0 1675700 -388.79711 -388.79711 8.560773 -17.412038 0.13125928 42.963097 -388.79711 0 1675800 -388.79741 -388.79741 0.78141169 -1.7523494 1.9250366 2.1715478 -388.79741 0 1675900 -388.79742 -388.79742 1.7345946 0.98742734 2.4472446 1.7691119 -388.79742 0 1676000 -388.79742 -388.79742 -0.30157348 -0.30581045 -0.11442912 -0.48448087 -388.79742 0 1676100 -388.79742 -388.79742 -0.23820996 -0.42969729 -0.27824141 -0.0066911649 -388.79742 0 1676200 -388.79742 -388.79742 -0.015070036 -0.012794664 -0.010940898 -0.021474545 -388.79742 0 1676300 -388.79742 -388.79742 -0.0036384206 -0.00012741169 -0.0035789992 -0.007208851 -388.79742 0 1676400 -388.79742 -388.79742 1.3808596e-05 2.3140691e-05 9.8885903e-06 8.396507e-06 -388.79742 0 1676500 -388.79742 -388.79742 1.0455836e-09 3.2074536e-08 9.3476994e-09 -3.8285484e-08 -388.79742 0 1676600 -388.79742 -388.79742 5.8899142e-09 3.4975856e-09 8.3129606e-09 5.8591964e-09 -388.79742 0 1676648 -388.79742 -388.79742 1.7149776e-09 -5.8535722e-09 1.0189259e-08 8.0924634e-10 -388.79742 0 Loop time of 0.638075 on 1 procs for 1050 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 = -388.786803543 -388.797416168 -388.797416168 Force two-norm initial, final = 0.804633 1.60692e-11 Force max component initial, final = 0.63533 1.21441e-11 Final line search alpha, max atom move = 1 1.21441e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 83.02 Neigh | 0.027328 | 0.027328 | 0.027328 | 0.0 | 4.28 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 3.20 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.13 Other | | 0.0596 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676648 -388.88553 -388.88553 -331.01352 -240.36493 -182.98318 -569.69245 -388.88553 0 1676700 -388.89542 -388.89542 39.194075 99.043411 -47.11388 65.652694 -388.89542 0 1676800 -388.89667 -388.89667 -4.1253603 -4.6288995 -4.4129046 -3.3342767 -388.89667 0 1676900 -388.89668 -388.89668 4.9512455 7.3007106 4.4235662 3.1294597 -388.89668 0 1677000 -388.89669 -388.89669 -0.0024066926 -0.18151936 0.059274476 0.11502481 -388.89669 0 1677100 -388.89669 -388.89669 0.00042319402 0.0005936995 -5.1268506e-07 0.00067639524 -388.89669 0 1677200 -388.89669 -388.89669 7.1979908e-05 -0.00021807761 9.9520496e-05 0.00033449684 -388.89669 0 1677300 -388.89669 -388.89669 4.9303289e-06 -2.6383493e-06 1.3435052e-05 3.994284e-06 -388.89669 0 1677400 -388.89669 -388.89669 5.0486634e-08 -1.2766353e-06 1.5384801e-06 -1.1038485e-07 -388.89669 0 1677500 -388.89669 -388.89669 -1.0886681e-07 -1.1397437e-07 -1.0880733e-07 -1.0381874e-07 -388.89669 0 1677510 -388.89669 -388.89669 -6.1173148e-09 -4.1237928e-09 -1.8553855e-08 4.3257029e-09 -388.89669 0 Loop time of 0.558189 on 1 procs for 862 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 = -388.885527256 -388.896686917 -388.896686917 Force two-norm initial, final = 0.811684 2.42971e-11 Force max component initial, final = 0.678963 2.20891e-11 Final line search alpha, max atom move = 1 2.20891e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43812 | 0.43812 | 0.43812 | 0.0 | 78.49 Neigh | 0.05129 | 0.05129 | 0.05129 | 0.0 | 9.19 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 3.37 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.11 Other | | 0.04921 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 Neighbor list builds = 168 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 : 1677510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677510 -389.0064 -389.0064 -473.16896 -329.15987 -177.98834 -912.35869 -389.0064 0 1677600 -389.0209 -389.0209 38.022447 55.336109 97.257714 -38.526482 -389.0209 0 1677700 -389.02114 -389.02114 0.081551739 -0.87998362 3.5814229 -2.456784 -389.02114 0 1677800 -389.02114 -389.02114 0.67899897 0.77625215 0.77219447 0.48855029 -389.02114 0 1677900 -389.02114 -389.02114 -0.78827204 -0.72690249 -0.87589829 -0.76201534 -389.02114 0 1678000 -389.02114 -389.02114 0.01059437 0.0098454983 0.011870097 0.010067515 -389.02114 0 1678100 -389.02114 -389.02114 -5.3314792e-06 -4.0399553e-05 -2.8302392e-05 5.2707508e-05 -389.02114 0 1678200 -389.02114 -389.02114 -2.6471123e-05 -7.0268495e-07 -4.615187e-05 -3.2558814e-05 -389.02114 0 1678300 -389.02114 -389.02114 4.6544517e-09 2.9999341e-09 1.7098584e-08 -6.1351629e-09 -389.02114 0 1678400 -389.02114 -389.02114 -4.4740589e-09 -4.9624004e-09 -3.7712354e-09 -4.6885409e-09 -389.02114 0 1678415 -389.02114 -389.02114 2.1073764e-08 1.8284177e-08 3.012729e-08 1.4809825e-08 -389.02114 0 Loop time of 0.577643 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006395402 -389.021144709 -389.021144709 Force two-norm initial, final = 1.21584 4.67126e-11 Force max component initial, final = 1.08616 3.58274e-11 Final line search alpha, max atom move = 1 3.58274e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45781 | 0.45781 | 0.45781 | 0.0 | 79.26 Neigh | 0.047501 | 0.047501 | 0.047501 | 0.0 | 8.22 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 3.39 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.05187 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 156 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678415 -389.14493 -389.14493 -329.94947 -131.01124 -77.930545 -780.90663 -389.14493 0 1678500 -389.15442 -389.15442 65.410905 67.071128 121.2241 7.9374874 -389.15442 0 1678600 -389.15454 -389.15454 6.2444456 -1.183616 12.149767 7.7671861 -389.15454 0 1678700 -389.15455 -389.15455 -0.37161421 -0.1820614 -0.44737457 -0.48540665 -389.15455 0 1678800 -389.15455 -389.15455 0.40066715 0.56197248 0.2578033 0.38222568 -389.15455 0 1678900 -389.15455 -389.15455 -0.054699671 -0.11601421 -0.0010619326 -0.047022875 -389.15455 0 1679000 -389.15455 -389.15455 0.014883194 0.020162138 0.0052411678 0.019246276 -389.15455 0 1679100 -389.15455 -389.15455 0.003822584 0.029957663 -0.0066228592 -0.011867052 -389.15455 0 1679200 -389.15455 -389.15455 0.018556547 0.016667017 0.023031657 0.015970968 -389.15455 0 1679300 -389.15455 -389.15455 5.4774321e-07 3.4083209e-06 5.8010544e-07 -2.3451967e-06 -389.15455 0 1679400 -389.15455 -389.15455 -2.0189732e-08 4.8638561e-06 -2.5446338e-06 -2.3797915e-06 -389.15455 0 1679500 -389.15455 -389.15455 3.2428231e-08 3.7240709e-08 1.7262152e-08 4.2781832e-08 -389.15455 0 1679600 -389.15455 -389.15455 -4.4628568e-08 -4.9138486e-08 -3.9265991e-08 -4.5481228e-08 -389.15455 0 1679612 -389.15455 -389.15455 2.386238e-08 3.0574854e-08 2.7596085e-08 1.34162e-08 -389.15455 0 Loop time of 0.734479 on 1 procs for 1197 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144926975 -389.15455039 -389.15455039 Force two-norm initial, final = 0.994118 5.27257e-11 Force max component initial, final = 0.928693 3.63308e-11 Final line search alpha, max atom move = 1 3.63308e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61232 | 0.61232 | 0.61232 | 0.0 | 83.37 Neigh | 0.028755 | 0.028755 | 0.028755 | 0.0 | 3.91 Comm | 0.023487 | 0.023487 | 0.023487 | 0.0 | 3.20 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.13 Other | | 0.06879 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 97 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 : 1679612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679612 -389.27624 -389.27624 -295.59335 -126.46707 -81.857088 -678.45588 -389.27624 0 1679700 -389.28412 -389.28412 -79.781903 -111.7651 -94.026372 -33.554234 -389.28412 0 1679800 -389.28419 -389.28419 -1.4612952 -0.98634044 -2.0825687 -1.3149765 -389.28419 0 1679900 -389.28419 -389.28419 -1.6604817 -1.5623419 -2.4595533 -0.95954984 -389.28419 0 1680000 -389.28419 -389.28419 -0.49280278 -0.30425097 -0.32952402 -0.84463334 -389.28419 0 1680100 -389.28419 -389.28419 -0.72333212 -1.3375592 -0.511534 -0.32090318 -389.28419 0 1680200 -389.28419 -389.28419 -0.31038641 -0.16814768 -0.28514099 -0.47787057 -389.28419 0 1680300 -389.28419 -389.28419 -0.24951025 -0.20180645 -0.18734262 -0.35938169 -389.28419 0 1680400 -389.28419 -389.28419 0.0011206279 -0.0030618992 -0.0048686045 0.011292387 -389.28419 0 1680500 -389.28419 -389.28419 6.0625798e-05 -0.00014937254 -0.00032388767 0.0006551376 -389.28419 0 1680600 -389.28419 -389.28419 1.5967335e-07 6.1424932e-07 9.5476767e-07 -1.0899969e-06 -389.28419 0 1680700 -389.28419 -389.28419 -2.5658625e-07 -2.1913424e-07 -5.5491268e-08 -4.9513325e-07 -389.28419 0 1680800 -389.28419 -389.28419 -3.7234621e-10 -1.1833721e-09 -5.0012993e-10 5.6646345e-10 -389.28419 0 1680853 -389.28419 -389.28419 -8.4141225e-10 -1.6566089e-09 1.6569593e-09 -2.5245872e-09 -389.28419 0 Loop time of 0.753427 on 1 procs for 1241 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 = -389.276239099 -389.284191839 -389.284191839 Force two-norm initial, final = 0.876412 5.02055e-12 Force max component initial, final = 0.806364 3.00102e-12 Final line search alpha, max atom move = 1 3.00102e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62937 | 0.62937 | 0.62937 | 0.0 | 83.53 Neigh | 0.028957 | 0.028957 | 0.028957 | 0.0 | 3.84 Comm | 0.023798 | 0.023798 | 0.023798 | 0.0 | 3.16 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.12 Other | | 0.0702 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 102 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 : 1680853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680853 -389.39794 -389.39794 -210.14861 -42.444289 -38.410283 -549.59127 -389.39794 0 1680900 -389.4034 -389.4034 9.7711106 16.643515 12.329837 0.33997991 -389.4034 0 1681000 -389.40359 -389.40359 -4.3740398 0.87151868 -7.1617508 -6.8318872 -389.40359 0 1681100 -389.40359 -389.40359 -0.2319599 -0.47192155 0.61471133 -0.83866949 -389.40359 0 1681200 -389.40359 -389.40359 0.0011139589 0.020865125 -0.032919406 0.015396157 -389.40359 0 1681300 -389.40359 -389.40359 2.7558825e-05 0.00026636286 -0.00011026562 -7.3420771e-05 -389.40359 0 1681400 -389.40359 -389.40359 -5.7329296e-06 -1.8232702e-05 -1.6940418e-05 1.7974331e-05 -389.40359 0 1681433 -389.40359 -389.40359 1.9117305e-06 -7.0567014e-07 2.4132784e-06 4.0275833e-06 -389.40359 0 Loop time of 0.372381 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 = -389.397938894 -389.403588998 -389.403588998 Force two-norm initial, final = 0.703878 5.70865e-09 Force max component initial, final = 0.652864 4.78546e-09 Final line search alpha, max atom move = 1 4.78546e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29754 | 0.29754 | 0.29754 | 0.0 | 79.90 Neigh | 0.028314 | 0.028314 | 0.028314 | 0.0 | 7.60 Comm | 0.012406 | 0.012406 | 0.012406 | 0.0 | 3.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03356 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1681433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681433 -389.4987 -389.4987 -84.608742 83.352172 16.531775 -353.71017 -389.4987 0 1681500 -389.50143 -389.50143 8.3046247 9.8258709 0.80521034 14.282793 -389.50143 0 1681600 -389.50152 -389.50152 -8.0514178 -10.015117 -4.8558968 -9.2832392 -389.50152 0 1681700 -389.50153 -389.50153 -0.061950087 -0.087860221 -0.01309412 -0.084895919 -389.50153 0 1681800 -389.50153 -389.50153 -0.53305912 -0.42180875 -0.7083254 -0.46904321 -389.50153 0 1681900 -389.50153 -389.50153 -0.00036452104 0.0014515946 -0.0025382188 -6.9388692e-06 -389.50153 0 1682000 -389.50153 -389.50153 -1.504485e-06 3.2773512e-05 -1.2232048e-05 -2.5054919e-05 -389.50153 0 1682100 -389.50153 -389.50153 2.9660755e-07 2.0458357e-07 4.9748182e-07 1.8775725e-07 -389.50153 0 1682200 -389.50153 -389.50153 -1.6430688e-07 -1.0604619e-07 -2.2488856e-07 -1.6198588e-07 -389.50153 0 1682218 -389.50153 -389.50153 1.8271713e-08 1.9721666e-08 1.5851615e-08 1.9241859e-08 -389.50153 0 Loop time of 0.492512 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498695536 -389.50153127 -389.50153127 Force two-norm initial, final = 0.470313 4.14601e-11 Force max component initial, final = 0.42002 2.34086e-11 Final line search alpha, max atom move = 1 2.34086e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3968 | 0.3968 | 0.3968 | 0.0 | 80.57 Neigh | 0.034441 | 0.034441 | 0.034441 | 0.0 | 6.99 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 3.32 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.12 Other | | 0.04417 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1682218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682218 -389.56812 -389.56812 -57.207865 88.874391 56.099159 -316.59714 -389.56812 0 1682300 -389.56952 -389.56952 1.7926743 3.9460234 -6.6452988 8.0772983 -389.56952 0 1682400 -389.56954 -389.56954 -0.0078942646 0.26231197 0.40589238 -0.69188714 -389.56954 0 1682500 -389.56954 -389.56954 -0.017307217 -0.12048367 -0.10440666 0.17296868 -389.56954 0 1682600 -389.56954 -389.56954 0.00023994416 0.00061095132 -0.00020915305 0.00031803422 -389.56954 0 1682700 -389.56954 -389.56954 -5.1849038e-05 0.00049537283 -0.00088530892 0.00023438897 -389.56954 0 1682800 -389.56954 -389.56954 -6.5411757e-08 -1.9929022e-06 3.3494551e-06 -1.5527881e-06 -389.56954 0 1682900 -389.56954 -389.56954 -6.9515161e-09 -5.4282128e-10 5.4761883e-09 -2.5787915e-08 -389.56954 0 1682952 -389.56954 -389.56954 6.114785e-09 4.6711943e-08 -5.6329267e-09 -2.2734661e-08 -389.56954 0 Loop time of 0.439852 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 = -389.568118026 -389.569540186 -389.569540186 Force two-norm initial, final = 0.41345 6.28339e-11 Force max component initial, final = 0.375886 5.54415e-11 Final line search alpha, max atom move = 1 5.54415e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36937 | 0.36937 | 0.36937 | 0.0 | 83.98 Neigh | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.41 Comm | 0.013702 | 0.013702 | 0.013702 | 0.0 | 3.12 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04113 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1682952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682952 -389.60406 -389.60406 -26.769831 26.595744 76.261324 -183.16656 -389.60406 0 1683000 -389.6044 -389.6044 -1.0883644 1.4204872 -10.883416 6.1978358 -389.6044 0 1683100 -389.60441 -389.60441 0.11642833 0.10497534 0.20243499 0.041874669 -389.60441 0 1683200 -389.60441 -389.60441 0.00038550126 -0.001840998 0.0046474686 -0.0016499669 -389.60441 0 1683300 -389.60441 -389.60441 -3.2642597e-06 0.00028528555 -3.2198257e-05 -0.00026288008 -389.60441 0 1683377 -389.60441 -389.60441 -1.5693635e-06 -2.7868093e-06 -5.085754e-06 3.1644728e-06 -389.60441 0 Loop time of 0.265918 on 1 procs for 425 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 = -389.604064997 -389.604406825 -389.604406825 Force two-norm initial, final = 0.242337 1.00227e-08 Force max component initial, final = 0.217448 6.03659e-09 Final line search alpha, max atom move = 1 6.03659e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21845 | 0.21845 | 0.21845 | 0.0 | 82.15 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 5.07 Comm | 0.0087016 | 0.0087016 | 0.0087016 | 0.0 | 3.27 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.13 Other | | 0.02487 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1683377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683377 -389.61148 -389.61148 19.897439 -9.7537848 81.782385 -12.336285 -389.61148 0 1683400 -389.61149 -389.61149 -2.5447042 -2.9961536 -2.3614148 -2.2765441 -389.61149 0 1683500 -389.61149 -389.61149 0.021520903 -0.042225791 0.022560071 0.084228427 -389.61149 0 1683600 -389.61149 -389.61149 0.0074930012 0.0086545253 0.005673734 0.0081507442 -389.61149 0 1683700 -389.61149 -389.61149 0.0061189672 0.0077244192 0.0039507543 0.006681728 -389.61149 0 1683779 -389.61149 -389.61149 5.1973771e-06 4.9270501e-06 1.025695e-05 4.0813132e-07 -389.61149 0 Loop time of 0.232173 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611484605 -389.611492577 -389.611492577 Force two-norm initial, final = 0.0990777 4.90391e-08 Force max component initial, final = 0.0970836 1.21751e-08 Final line search alpha, max atom move = 1 1.21751e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20081 | 0.20081 | 0.20081 | 0.0 | 86.49 Neigh | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.65 Comm | 0.0071058 | 0.0071058 | 0.0071058 | 0.0 | 3.06 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.13 Other | | 0.02236 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1683779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683779 -389.5957 -389.5957 63.484599 -33.141298 89.992703 133.60239 -389.5957 0 1683800 -389.5959 -389.5959 -4.3718039 -8.8045103 -0.13359314 -4.1773083 -389.5959 0 1683900 -389.59592 -389.59592 -0.28647784 1.1134906 0.72270499 -2.6956291 -389.59592 0 1684000 -389.59592 -389.59592 0.19258933 -0.12130008 0.6319418 0.067126286 -389.59592 0 1684100 -389.59592 -389.59592 0.10128967 0.12685679 0.01940518 0.15760705 -389.59592 0 1684200 -389.59592 -389.59592 -0.00097367426 -0.0014255484 -0.0068855844 0.00539011 -389.59592 0 1684300 -389.59592 -389.59592 -1.7015513e-05 -1.8197151e-05 -1.2016363e-05 -2.0833026e-05 -389.59592 0 1684400 -389.59592 -389.59592 -8.457523e-09 -1.3272719e-07 2.184614e-07 -1.1110678e-07 -389.59592 0 1684500 -389.59592 -389.59592 -1.8807473e-07 -3.1366249e-07 -1.2227299e-07 -1.2828871e-07 -389.59592 0 1684600 -389.59592 -389.59592 9.4016404e-09 -1.5312902e-08 1.5207552e-08 2.8310271e-08 -389.59592 0 1684700 -389.59592 -389.59592 -8.6609529e-09 -1.013774e-08 -9.6584498e-09 -6.1866692e-09 -389.59592 0 1684759 -389.59592 -389.59592 -1.0651928e-10 2.2985722e-09 -1.321295e-09 -1.296835e-09 -389.59592 0 Loop time of 0.58009 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.595697726 -389.595920745 -389.595920745 Force two-norm initial, final = 0.201132 4.50254e-12 Force max component initial, final = 0.158603 2.72918e-12 Final line search alpha, max atom move = 1 2.72918e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49603 | 0.49603 | 0.49603 | 0.0 | 85.51 Neigh | 0.0094011 | 0.0094011 | 0.0094011 | 0.0 | 1.62 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 3.14 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.13 Other | | 0.05555 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1684759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684759 -389.56359 -389.56359 75.746934 -80.098534 81.513302 225.82603 -389.56359 0 1684800 -389.56407 -389.56407 -2.3095724 -4.5635905 -4.5495137 2.1843869 -389.56407 0 1684900 -389.5641 -389.5641 -1.9424676 -2.583204 -1.8310063 -1.4131924 -389.5641 0 1685000 -389.5641 -389.5641 -0.58816255 -0.63237699 -0.24012659 -0.89198408 -389.5641 0 1685100 -389.5641 -389.5641 0.04479458 0.010458932 0.27563186 -0.15170705 -389.5641 0 1685200 -389.5641 -389.5641 0.0010565732 -8.6911206e-05 0.00032152915 0.0029351018 -389.5641 0 1685300 -389.5641 -389.5641 0.00020471689 0.0021283593 -0.00033870775 -0.0011755009 -389.5641 0 1685400 -389.5641 -389.5641 0.0001663524 0.00026513875 8.0737653e-05 0.00015318082 -389.5641 0 1685500 -389.5641 -389.5641 -1.4428901e-05 -1.4650504e-05 -1.4943628e-05 -1.3692572e-05 -389.5641 0 1685600 -389.5641 -389.5641 6.5974244e-08 6.8489998e-08 7.4855241e-08 5.4577493e-08 -389.5641 0 1685604 -389.5641 -389.5641 1.2536217e-08 3.4552625e-08 -5.1879988e-09 8.2440256e-09 -389.5641 0 Loop time of 0.492559 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 = -389.563593546 -389.564102975 -389.564102975 Force two-norm initial, final = 0.308835 1.01582e-10 Force max component initial, final = 0.268104 4.10316e-11 Final line search alpha, max atom move = 1 4.10316e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42213 | 0.42213 | 0.42213 | 0.0 | 85.70 Neigh | 0.0083187 | 0.0083187 | 0.0083187 | 0.0 | 1.69 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04628 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685604 -389.52255 -389.52255 20.86503 -140.07121 27.392153 175.27415 -389.52255 0 1685700 -389.52301 -389.52301 -0.72403266 0.24459281 -1.7755747 -0.64111606 -389.52301 0 1685800 -389.52301 -389.52301 0.18945626 0.73202265 0.31320791 -0.47686178 -389.52301 0 1685900 -389.52301 -389.52301 -0.016781373 0.11474577 -0.050744816 -0.11434507 -389.52301 0 1686000 -389.52301 -389.52301 0.0051427543 -0.10641593 0.036934237 0.084909954 -389.52301 0 1686100 -389.52301 -389.52301 0.0018437146 0.0025343283 -0.00089385775 0.0038906732 -389.52301 0 1686200 -389.52301 -389.52301 0.00016930753 0.00042918736 4.1099643e-05 3.763558e-05 -389.52301 0 1686300 -389.52301 -389.52301 3.5396503e-07 5.4103266e-07 -3.4662116e-07 8.6748358e-07 -389.52301 0 1686400 -389.52301 -389.52301 -7.269454e-08 -6.5626036e-08 -5.7392046e-08 -9.5065537e-08 -389.52301 0 1686484 -389.52301 -389.52301 -1.6486213e-09 -3.5379393e-09 -9.3356736e-10 -4.7435732e-10 -389.52301 0 Loop time of 0.525892 on 1 procs for 880 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 = -389.522554166 -389.523012224 -389.523012224 Force two-norm initial, final = 0.277125 6.51478e-12 Force max component initial, final = 0.208107 4.20168e-12 Final line search alpha, max atom move = 1 4.20168e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44902 | 0.44902 | 0.44902 | 0.0 | 85.38 Neigh | 0.010338 | 0.010338 | 0.010338 | 0.0 | 1.97 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 3.06 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.04964 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1686484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686484 -389.56132 -389.56132 -65.575635 -1.3118948 23.783087 -219.1981 -389.56132 0 1686500 -389.56185 -389.56185 12.713031 8.6736088 -0.041515238 29.506998 -389.56185 0 1686600 -389.56193 -389.56193 -0.20020373 -0.38326749 -0.22631767 0.0089739758 -389.56193 0 1686700 -389.56193 -389.56193 0.085485042 -0.02735847 0.25188016 0.031933433 -389.56193 0 1686800 -389.56193 -389.56193 0.051667481 -0.0079672994 0.10813449 0.054835252 -389.56193 0 1686900 -389.56193 -389.56193 -0.011515455 -0.0080833071 -0.015603914 -0.010859145 -389.56193 0 1687000 -389.56193 -389.56193 -3.8117395e-06 -1.1171125e-05 0.00023657187 -0.00023683596 -389.56193 0 1687100 -389.56193 -389.56193 -3.4353688e-05 -3.0128054e-05 -4.9699465e-05 -2.3233545e-05 -389.56193 0 1687200 -389.56193 -389.56193 1.275585e-07 6.0641393e-08 1.4379987e-07 1.7823422e-07 -389.56193 0 1687228 -389.56193 -389.56193 -2.2927244e-07 -3.5938845e-07 -4.1536719e-07 8.6938331e-08 -389.56193 0 Loop time of 0.452117 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 = -389.561318562 -389.561926997 -389.561926997 Force two-norm initial, final = 0.273654 6.79022e-10 Force max component initial, final = 0.260272 4.93091e-10 Final line search alpha, max atom move = 1 4.93091e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38219 | 0.38219 | 0.38219 | 0.0 | 84.53 Neigh | 0.012501 | 0.012501 | 0.012501 | 0.0 | 2.77 Comm | 0.014023 | 0.014023 | 0.014023 | 0.0 | 3.10 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.13 Other | | 0.04267 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1687228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687228 -389.52276 -389.52276 -32.580882 -227.18111 -2.6633562 132.10182 -389.52276 0 1687300 -389.52298 -389.52298 0.90865594 1.4226507 0.54858232 0.75473484 -389.52298 0 1687400 -389.52299 -389.52299 -0.2688188 -0.39320166 -0.023310851 -0.38994388 -389.52299 0 1687500 -389.52299 -389.52299 0.014500981 -0.013914881 0.079699823 -0.022281998 -389.52299 0 1687600 -389.52299 -389.52299 -0.0052943506 -0.0058684464 -0.0053551352 -0.0046594701 -389.52299 0 1687700 -389.52299 -389.52299 3.0646899e-05 4.5162899e-05 3.1119469e-05 1.5658328e-05 -389.52299 0 1687800 -389.52299 -389.52299 3.3688335e-06 2.1063318e-06 2.81386e-06 5.1863087e-06 -389.52299 0 1687803 -389.52299 -389.52299 1.7245376e-06 3.4782772e-07 2.8084642e-06 2.017321e-06 -389.52299 0 Loop time of 0.338143 on 1 procs for 575 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 = -389.522756748 -389.522985812 -389.522985812 Force two-norm initial, final = 0.31466 7.33896e-09 Force max component initial, final = 0.269728 3.33434e-09 Final line search alpha, max atom move = 1 3.33434e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28997 | 0.28997 | 0.28997 | 0.0 | 85.75 Neigh | 0.0052516 | 0.0052516 | 0.0052516 | 0.0 | 1.55 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 3.06 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.13 Other | | 0.03204 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1687803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687803 -389.4841 -389.4841 -55.576765 -209.56644 -35.842676 78.678814 -389.4841 0 1687900 -389.48422 -389.48422 0.17188823 -0.83610892 2.1849785 -0.83320493 -389.48422 0 1688000 -389.48422 -389.48422 -0.40179938 -0.074630645 -0.39088981 -0.7398777 -389.48422 0 1688100 -389.48422 -389.48422 -0.24400045 -0.091889094 -0.28441693 -0.35569532 -389.48422 0 1688200 -389.48422 -389.48422 -0.0011971402 -0.004558534 -0.00046800055 0.0014351139 -389.48422 0 1688224 -389.48422 -389.48422 -0.0035352364 -0.0023611671 -0.0025125295 -0.0057320125 -389.48422 0 Loop time of 0.244995 on 1 procs for 421 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484095147 -389.484220811 -389.484220811 Force two-norm initial, final = 0.271281 1.52631e-05 Force max component initial, final = 0.24881 6.80389e-06 Final line search alpha, max atom move = 1 6.80389e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21145 | 0.21145 | 0.21145 | 0.0 | 86.31 Neigh | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.97 Comm | 0.0074532 | 0.0074532 | 0.0074532 | 0.0 | 3.04 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.12 Other | | 0.02336 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1688224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688224 -389.44897 -389.44897 8.2518504 -72.014617 -30.935174 127.70534 -389.44897 0 1688300 -389.44915 -389.44915 2.4039561 2.6950334 2.4352146 2.0816203 -389.44915 0 1688400 -389.44916 -389.44916 0.70029415 0.42817725 1.5012085 0.17149669 -389.44916 0 1688500 -389.44916 -389.44916 0.086169483 -0.01442408 0.089532531 0.1834 -389.44916 0 1688600 -389.44916 -389.44916 -0.014061848 -0.0048069519 -0.020880866 -0.016497726 -389.44916 0 1688700 -389.44916 -389.44916 0.00022579762 0.00037851637 0.00026336195 3.5514557e-05 -389.44916 0 1688800 -389.44916 -389.44916 5.756287e-05 7.099002e-05 5.348187e-05 4.8216721e-05 -389.44916 0 1688900 -389.44916 -389.44916 6.7608416e-08 -7.9797122e-07 7.7396271e-07 2.2683376e-07 -389.44916 0 1689000 -389.44916 -389.44916 8.1157499e-09 7.4082151e-09 7.7804397e-09 9.1585948e-09 -389.44916 0 1689059 -389.44916 -389.44916 3.0320192e-10 -2.4618597e-10 2.9131324e-09 -1.7573407e-09 -389.44916 0 Loop time of 0.508106 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44897428 -389.44915608 -389.44915608 Force two-norm initial, final = 0.18263 6.15003e-12 Force max component initial, final = 0.151612 3.45884e-12 Final line search alpha, max atom move = 1 3.45884e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43151 | 0.43151 | 0.43151 | 0.0 | 84.92 Neigh | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.24 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 3.11 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.12 Other | | 0.04864 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1689059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689059 -389.42244 -389.42244 107.16884 156.76031 -12.010407 176.75662 -389.42244 0 1689100 -389.42272 -389.42272 6.7253313 9.4275257 1.9735464 8.7749218 -389.42272 0 1689200 -389.42274 -389.42274 -1.5593601 -2.3030747 2.5866416 -4.9616473 -389.42274 0 1689300 -389.42274 -389.42274 0.079055036 0.056186118 0.08348471 0.097494279 -389.42274 0 1689400 -389.42274 -389.42274 -0.0032827909 -0.0054953178 -0.0013660905 -0.0029869643 -389.42274 0 1689500 -389.42274 -389.42274 4.9302653e-07 -4.1901448e-06 -1.3242478e-06 6.9934722e-06 -389.42274 0 1689600 -389.42274 -389.42274 5.0959926e-09 -1.0286692e-07 -6.2952379e-08 1.8110727e-07 -389.42274 0 1689700 -389.42274 -389.42274 -1.8938808e-09 -2.250327e-09 6.063049e-09 -9.4943643e-09 -389.42274 0 1689746 -389.42274 -389.42274 -4.741991e-09 -3.0069693e-09 -8.0427542e-09 -3.1762496e-09 -389.42274 0 Loop time of 0.404213 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422436083 -389.422739053 -389.422739053 Force two-norm initial, final = 0.285103 1.69488e-11 Force max component initial, final = 0.209851 9.55174e-12 Final line search alpha, max atom move = 1 9.55174e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34447 | 0.34447 | 0.34447 | 0.0 | 85.22 Neigh | 0.0089793 | 0.0089793 | 0.0089793 | 0.0 | 2.22 Comm | 0.012336 | 0.012336 | 0.012336 | 0.0 | 3.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.12 Other | | 0.03778 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 1689746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689746 -389.40577 -389.40577 68.512268 97.203351 -26.436355 134.76981 -389.40577 0 1689800 -389.40589 -389.40589 -3.0377125 -8.9617962 5.2776328 -5.428974 -389.40589 0 1689900 -389.4059 -389.4059 -1.7215178 -2.5654039 -1.1441458 -1.4550037 -389.4059 0 1690000 -389.4059 -389.4059 -0.088872654 0.52485094 -1.3004912 0.5090223 -389.4059 0 1690100 -389.4059 -389.4059 -0.34589421 -0.81256803 -0.94764136 0.72252676 -389.4059 0 1690200 -389.4059 -389.4059 -0.27387731 -0.19655235 -0.39085786 -0.23422172 -389.4059 0 1690300 -389.4059 -389.4059 -0.13621728 -0.069123136 -0.056882189 -0.28264653 -389.4059 0 1690400 -389.4059 -389.4059 -0.28185809 -0.31858847 -0.15112874 -0.37585705 -389.4059 0 1690500 -389.4059 -389.4059 -0.00014528671 -0.016078094 -0.019239692 0.034881927 -389.4059 0 1690600 -389.4059 -389.4059 -5.1870913e-05 0.00012323116 -0.00011138173 -0.00016746217 -389.4059 0 1690700 -389.4059 -389.4059 1.9977499e-05 3.8856132e-05 1.766358e-05 3.4127841e-06 -389.4059 0 1690800 -389.4059 -389.4059 -2.4737078e-08 -1.082441e-07 1.1652309e-07 -8.2490229e-08 -389.4059 0 1690870 -389.4059 -389.4059 4.9876625e-09 8.4523614e-09 3.8860064e-09 2.6246197e-09 -389.4059 0 Loop time of 0.658993 on 1 procs for 1124 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405771019 -389.405898869 -389.405898869 Force two-norm initial, final = 0.201585 1.89598e-11 Force max component initial, final = 0.160028 1.00363e-11 Final line search alpha, max atom move = 1 1.00363e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5682 | 0.5682 | 0.5682 | 0.0 | 86.22 Neigh | 0.0060663 | 0.0060663 | 0.0060663 | 0.0 | 0.92 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 3.06 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.13 Other | | 0.06349 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1690870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690870 -389.39271 -389.39271 19.947898 -27.108177 -17.242842 104.19472 -389.39271 0 1690900 -389.39276 -389.39276 -4.4257578 -4.5169478 -6.1542969 -2.6060287 -389.39276 0 1691000 -389.39277 -389.39277 -1.0522209 -0.98084978 -0.69291638 -1.4828965 -389.39277 0 1691100 -389.39277 -389.39277 -0.14471238 -0.59593198 0.43088039 -0.26908555 -389.39277 0 1691200 -389.39277 -389.39277 -0.053636323 -0.10392827 0.052046242 -0.10902694 -389.39277 0 1691300 -389.39277 -389.39277 -0.034438408 -0.16083113 0.081681627 -0.024165721 -389.39277 0 1691400 -389.39277 -389.39277 -0.0037985669 -0.0095560562 0.0084631378 -0.010302782 -389.39277 0 1691440 -389.39277 -389.39277 -0.030061156 -0.012095987 -0.045125981 -0.032961501 -389.39277 0 Loop time of 0.33992 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392713906 -389.392771292 -389.392771292 Force two-norm initial, final = 0.130159 8.19421e-05 Force max component initial, final = 0.123734 5.35928e-05 Final line search alpha, max atom move = 1 5.35928e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29037 | 0.29037 | 0.29037 | 0.0 | 85.42 Neigh | 0.0062873 | 0.0062873 | 0.0062873 | 0.0 | 1.85 Comm | 0.010372 | 0.010372 | 0.010372 | 0.0 | 3.05 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.13 Other | | 0.03236 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691440 -389.38154 -389.38154 7.6989594 -70.351475 -1.1181456 94.566499 -389.38154 0 1691500 -389.38159 -389.38159 -0.11463445 2.2251028 -1.1486729 -1.4203333 -389.38159 0 1691600 -389.38159 -389.38159 -0.070462337 -0.010965476 -0.082609737 -0.1178118 -389.38159 0 1691700 -389.38159 -389.38159 0.0080282919 0.042163339 -0.049714866 0.031636404 -389.38159 0 1691800 -389.38159 -389.38159 0.0005269119 0.0030242098 0.00057156911 -0.0020150432 -389.38159 0 1691900 -389.38159 -389.38159 -0.00031145887 -0.00033109631 -0.00055283941 -5.044089e-05 -389.38159 0 1692000 -389.38159 -389.38159 7.8470145e-06 5.8650369e-06 9.740051e-06 7.9359556e-06 -389.38159 0 1692100 -389.38159 -389.38159 -2.2034132e-07 -3.682561e-07 -8.4395499e-07 5.5118712e-07 -389.38159 0 1692190 -389.38159 -389.38159 1.5288376e-08 1.3803777e-08 1.7502487e-08 1.4558866e-08 -389.38159 0 Loop time of 0.442262 on 1 procs for 750 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 = -389.381543758 -389.381592336 -389.381592336 Force two-norm initial, final = 0.140438 3.51358e-11 Force max component initial, final = 0.112304 2.07859e-11 Final line search alpha, max atom move = 1 2.07859e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38057 | 0.38057 | 0.38057 | 0.0 | 86.05 Neigh | 0.0054832 | 0.0054832 | 0.0054832 | 0.0 | 1.24 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.06 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.12 Other | | 0.04207 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1692190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692190 -389.3782 -389.3782 -34.850333 -156.08471 -6.1864934 57.720207 -389.3782 0 1692200 -389.37825 -389.37825 -8.8366971 -4.9854139 -2.0527377 -19.47194 -389.37825 0 1692300 -389.37826 -389.37826 1.0491172 0.8529278 2.1454901 0.14893378 -389.37826 0 1692400 -389.37826 -389.37826 -0.34697076 -0.066543034 -0.38373304 -0.5906362 -389.37826 0 1692500 -389.37826 -389.37826 0.017775015 0.061585513 -0.058596526 0.050336058 -389.37826 0 1692530 -389.37826 -389.37826 0.0026462162 0.013388298 -0.027236644 0.021786995 -389.37826 0 Loop time of 0.206179 on 1 procs for 340 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 = -389.378200271 -389.378260288 -389.378260288 Force two-norm initial, final = 0.199066 4.50422e-05 Force max component initial, final = 0.185364 3.23433e-05 Final line search alpha, max atom move = 1 3.23433e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17601 | 0.17601 | 0.17601 | 0.0 | 85.37 Neigh | 0.0041478 | 0.0041478 | 0.0041478 | 0.0 | 2.01 Comm | 0.0063386 | 0.0063386 | 0.0063386 | 0.0 | 3.07 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.13 Other | | 0.01933 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 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 : 1692530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692530 -389.38502 -389.38502 21.064683 -28.736568 5.3282896 86.602327 -389.38502 0 1692600 -389.38509 -389.38509 -8.4655311 -8.2949237 -12.240095 -4.8615744 -389.38509 0 1692700 -389.38509 -389.38509 -0.31066689 -0.50813603 -0.85029004 0.42642541 -389.38509 0 1692800 -389.38509 -389.38509 -0.33516786 -0.44976027 -0.62927905 0.07353575 -389.38509 0 1692900 -389.38509 -389.38509 -0.02579599 0.13113209 -0.18818206 -0.02033799 -389.38509 0 1693000 -389.38509 -389.38509 0.0011942178 0.0044965211 0.00092441187 -0.0018382796 -389.38509 0 1693100 -389.38509 -389.38509 0.006356192 0.0043309772 0.0051903838 0.009547215 -389.38509 0 1693200 -389.38509 -389.38509 5.7727724e-05 -4.905125e-06 4.0893032e-05 0.00013719527 -389.38509 0 1693220 -389.38509 -389.38509 -2.6685568e-05 5.8309645e-06 2.3162195e-06 -8.8203888e-05 -389.38509 0 Loop time of 0.41051 on 1 procs for 690 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 = -389.38502406 -389.385088172 -389.385088172 Force two-norm initial, final = 0.111473 1.68587e-07 Force max component initial, final = 0.102844 1.04738e-07 Final line search alpha, max atom move = 1 1.04738e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35094 | 0.35094 | 0.35094 | 0.0 | 85.49 Neigh | 0.0082252 | 0.0082252 | 0.0082252 | 0.0 | 2.00 Comm | 0.012432 | 0.012432 | 0.012432 | 0.0 | 3.03 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.13 Other | | 0.03826 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1693220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693220 -389.39797 -389.39797 101.82738 147.14345 15.281114 143.05758 -389.39797 0 1693300 -389.39808 -389.39808 -2.4003806 -3.6592153 -2.2893402 -1.2525864 -389.39808 0 1693400 -389.39809 -389.39809 -0.26791486 0.10349912 -1.0029241 0.095680383 -389.39809 0 1693500 -389.39809 -389.39809 -0.012014831 -0.010306344 -0.012033181 -0.013704969 -389.39809 0 1693514 -389.39809 -389.39809 0.012507088 0.01111822 0.012855228 0.013547817 -389.39809 0 Loop time of 0.186689 on 1 procs for 294 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 = -389.397968401 -389.398085278 -389.398085278 Force two-norm initial, final = 0.245298 2.92407e-05 Force max component initial, final = 0.174745 1.60895e-05 Final line search alpha, max atom move = 1 1.60895e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15188 | 0.15188 | 0.15188 | 0.0 | 81.35 Neigh | 0.011986 | 0.011986 | 0.011986 | 0.0 | 6.42 Comm | 0.0059707 | 0.0059707 | 0.0059707 | 0.0 | 3.20 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.11 Other | | 0.01657 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1693514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693514 -389.41409 -389.41409 147.71085 214.33227 18.218984 210.5813 -389.41409 0 1693600 -389.41435 -389.41435 1.0913977 -0.1081545 8.2287276 -4.84638 -389.41435 0 1693700 -389.41435 -389.41435 1.0553222 0.26237713 1.274413 1.6291764 -389.41435 0 1693800 -389.41435 -389.41435 -0.13937865 -0.51486455 0.0016599596 0.095068643 -389.41435 0 1693900 -389.41435 -389.41435 -0.10833464 0.44677612 -1.6891875 0.91740743 -389.41435 0 1694000 -389.41435 -389.41435 0.01482026 0.0035984861 0.022396974 0.01846532 -389.41435 0 1694100 -389.41435 -389.41435 7.2392317e-05 7.1158884e-05 7.9664071e-05 6.6353995e-05 -389.41435 0 1694200 -389.41435 -389.41435 2.4739146e-07 -6.6162071e-08 -6.5231755e-07 1.460654e-06 -389.41435 0 1694300 -389.41435 -389.41435 -1.2388984e-08 -1.0984105e-08 -1.9524136e-08 -6.6587097e-09 -389.41435 0 1694346 -389.41435 -389.41435 -4.1921144e-09 -5.0271513e-09 1.101161e-09 -8.6503527e-09 -389.41435 0 Loop time of 0.510347 on 1 procs for 832 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 = -389.414085003 -389.414354774 -389.414354774 Force two-norm initial, final = 0.358416 1.32665e-11 Force max component initial, final = 0.254572 1.02746e-11 Final line search alpha, max atom move = 1 1.02746e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43202 | 0.43202 | 0.43202 | 0.0 | 84.65 Neigh | 0.014219 | 0.014219 | 0.014219 | 0.0 | 2.79 Comm | 0.015702 | 0.015702 | 0.015702 | 0.0 | 3.08 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.04761 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1694346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694346 -389.43106 -389.43106 151.87919 157.2605 25.629383 272.74768 -389.43106 0 1694400 -389.43151 -389.43151 -4.3175962 14.837378 -28.946047 1.1558808 -389.43151 0 1694500 -389.43155 -389.43155 -0.31383327 0.05741523 -0.16226892 -0.83664612 -389.43155 0 1694600 -389.43155 -389.43155 0.1154147 0.13664846 0.17831274 0.03128289 -389.43155 0 1694700 -389.43155 -389.43155 -0.00012116215 0.0011975251 -0.00028035779 -0.0012806538 -389.43155 0 1694800 -389.43155 -389.43155 0.00016986156 0.0042487569 -0.0016113918 -0.0021277804 -389.43155 0 1694900 -389.43155 -389.43155 2.1677184e-05 6.7355536e-05 1.2778701e-05 -1.5102685e-05 -389.43155 0 1695000 -389.43155 -389.43155 0.00065002695 0.00072291385 0.00062982576 0.00059734124 -389.43155 0 1695073 -389.43155 -389.43155 2.45595e-07 5.635461e-06 -4.329426e-06 -5.6925002e-07 -389.43155 0 Loop time of 0.450111 on 1 procs for 727 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 = -389.431056868 -389.431552752 -389.431552752 Force two-norm initial, final = 0.376618 2.75214e-08 Force max component initial, final = 0.324023 6.69614e-09 Final line search alpha, max atom move = 1 6.69614e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37983 | 0.37983 | 0.37983 | 0.0 | 84.39 Neigh | 0.013463 | 0.013463 | 0.013463 | 0.0 | 2.99 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 3.06 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04237 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1695073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695073 -389.44711 -389.44711 125.82789 82.138957 26.321453 269.02326 -389.44711 0 1695100 -389.44754 -389.44754 0.15437653 -1.5520981 -6.4406564 8.4558841 -389.44754 0 1695200 -389.4477 -389.4477 18.394306 18.808742 13.90568 22.468496 -389.4477 0 1695300 -389.4477 -389.4477 0.15562282 0.2314242 -0.41646775 0.65191202 -389.4477 0 1695400 -389.4477 -389.4477 0.096156081 0.099791706 0.13250029 0.056176245 -389.4477 0 1695500 -389.4477 -389.4477 -0.0013483184 0.0007984567 -0.0094709109 0.0046274991 -389.4477 0 1695570 -389.4477 -389.4477 0.00018168385 6.0683538e-06 0.00027195569 0.00026702751 -389.4477 0 Loop time of 0.331886 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447110801 -389.447701441 -389.447701441 Force two-norm initial, final = 0.337139 5.01877e-06 Force max component initial, final = 0.319683 1.37771e-06 Final line search alpha, max atom move = 1 1.37771e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26922 | 0.26922 | 0.26922 | 0.0 | 81.12 Neigh | 0.020342 | 0.020342 | 0.020342 | 0.0 | 6.13 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.26 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.13 Other | | 0.031 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14273 ave 14273 max 14273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14273 Ave neighs/atom = 123.043 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 : 1695570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695570 -389.45785 -389.45785 -36.416825 -36.90331 5.1432208 -77.490387 -389.45785 0 1695600 -389.45792 -389.45792 -2.6606484 -2.6398257 -2.165933 -3.1761866 -389.45792 0 1695700 -389.45794 -389.45794 0.56535057 0.54778145 0.66619703 0.48207323 -389.45794 0 1695800 -389.45794 -389.45794 -0.022238194 -0.048243212 -0.37185071 0.35337934 -389.45794 0 1695900 -389.45794 -389.45794 -0.14155274 -0.16470464 -0.15028294 -0.10967063 -389.45794 0 1696000 -389.45794 -389.45794 -0.023310393 -0.010475885 -0.034201028 -0.025254265 -389.45794 0 1696100 -389.45794 -389.45794 -0.00010032808 -0.00013888753 -3.7514022e-05 -0.0001245827 -389.45794 0 1696200 -389.45794 -389.45794 -9.703561e-07 4.8380139e-07 -4.0823084e-06 6.8743869e-07 -389.45794 0 1696300 -389.45794 -389.45794 -5.8348488e-08 2.5925131e-09 -9.6127889e-08 -8.1510087e-08 -389.45794 0 1696400 -389.45794 -389.45794 4.9979676e-08 2.6480918e-08 5.4395307e-08 6.9062804e-08 -389.45794 0 1696401 -389.45794 -389.45794 -2.3494329e-09 -7.3965354e-09 -3.630495e-09 3.9787318e-09 -389.45794 0 Loop time of 0.501058 on 1 procs for 831 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 = -389.45785016 -389.457938837 -389.457938837 Force two-norm initial, final = 0.104002 1.38794e-11 Force max component initial, final = 0.0921082 8.7911e-12 Final line search alpha, max atom move = 1 8.7911e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42545 | 0.42545 | 0.42545 | 0.0 | 84.91 Neigh | 0.012521 | 0.012521 | 0.012521 | 0.0 | 2.50 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 3.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Other | | 0.04676 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 1696401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696401 -389.4571 -389.4571 -19.169393 -22.024306 5.4362637 -40.920137 -389.4571 0 1696500 -389.45712 -389.45712 1.6722275 -0.37591497 4.1437951 1.2488024 -389.45712 0 1696600 -389.45712 -389.45712 1.0204361 0.78377571 0.22187399 2.0556585 -389.45712 0 1696700 -389.45712 -389.45712 0.59006024 0.91272793 0.4712189 0.38623391 -389.45712 0 1696800 -389.45712 -389.45712 -0.034376522 -0.036630923 -0.039458511 -0.027040132 -389.45712 0 1696900 -389.45712 -389.45712 -0.0058842633 -0.0057912642 -0.0068497782 -0.0050117475 -389.45712 0 1696980 -389.45712 -389.45712 1.7045673e-06 1.1346265e-05 -9.1452029e-05 8.5219466e-05 -389.45712 0 Loop time of 0.344681 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45710286 -389.457117952 -389.457117952 Force two-norm initial, final = 0.0558578 1.62681e-07 Force max component initial, final = 0.048635 1.08686e-07 Final line search alpha, max atom move = 1 1.08686e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29902 | 0.29902 | 0.29902 | 0.0 | 86.75 Neigh | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.54 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.13 Other | | 0.03302 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14271 Ave neighs/atom = 123.026 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696980 -389.43934 -389.43934 -174.99249 -139.04116 -24.682827 -361.25347 -389.43934 0 1697000 -389.43993 -389.43993 9.7227937 44.712771 55.35302 -70.89741 -389.43993 0 1697100 -389.44023 -389.44023 -0.18521674 0.25201945 -0.41512662 -0.39254305 -389.44023 0 1697200 -389.44024 -389.44024 -0.70900546 -0.94877694 0.27840321 -1.4566427 -389.44024 0 1697300 -389.44024 -389.44024 -0.16556098 -0.18271019 -0.13698723 -0.17698552 -389.44024 0 1697400 -389.44024 -389.44024 0.0026689073 -0.014980661 0.034615291 -0.011627908 -389.44024 0 1697500 -389.44024 -389.44024 -0.00093523959 -0.00080967921 -0.0011814319 -0.00081460764 -389.44024 0 1697600 -389.44024 -389.44024 -1.9460948e-06 -3.8041608e-06 4.0418647e-06 -6.0759884e-06 -389.44024 0 1697700 -389.44024 -389.44024 1.5185175e-07 3.7539369e-07 -2.2927298e-06 2.3728913e-06 -389.44024 0 1697800 -389.44024 -389.44024 8.8854048e-09 8.3547784e-09 3.0670926e-08 -1.236949e-08 -389.44024 0 1697900 -389.44024 -389.44024 1.4625198e-08 1.7329408e-08 1.2610356e-08 1.3935829e-08 -389.44024 0 1697979 -389.44024 -389.44024 -4.2673764e-09 -5.2855862e-09 -6.6955804e-10 -6.846985e-09 -389.44024 0 Loop time of 0.63406 on 1 procs for 999 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 = -389.439336305 -389.440242988 -389.440242988 Force two-norm initial, final = 0.46284 1.07486e-11 Force max component initial, final = 0.429344 8.13884e-12 Final line search alpha, max atom move = 1 8.13884e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51991 | 0.51991 | 0.51991 | 0.0 | 82.00 Neigh | 0.035606 | 0.035606 | 0.035606 | 0.0 | 5.62 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.17 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.13 Other | | 0.05748 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 Neighbor list builds = 112 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 : 1697979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697979 -389.39998 -389.39998 -93.106632 -127.84863 -25.492089 -125.97918 -389.39998 0 1698000 -389.40015 -389.40015 2.3896976 -1.2042481 0.28554178 8.087799 -389.40015 0 1698100 -389.40016 -389.40016 1.7144043 0.29250493 5.0158533 -0.16514531 -389.40016 0 1698200 -389.40017 -389.40017 -1.8500417 -1.0811611 -0.97254248 -3.4964214 -389.40017 0 1698300 -389.40017 -389.40017 0.033283972 0.088160189 -0.093557745 0.10524947 -389.40017 0 1698400 -389.40017 -389.40017 -0.0011429687 -0.0025429198 0.005206594 -0.0060925802 -389.40017 0 1698500 -389.40017 -389.40017 -0.0018239769 0.0092088892 0.0081508879 -0.022831708 -389.40017 0 1698572 -389.40017 -389.40017 0.00059206016 -0.0017897325 -0.0006926186 0.0042585316 -389.40017 0 Loop time of 0.365506 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399976094 -389.400172959 -389.400172959 Force two-norm initial, final = 0.220991 1.23566e-05 Force max component initial, final = 0.151897 5.05946e-06 Final line search alpha, max atom move = 1 5.05946e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31088 | 0.31088 | 0.31088 | 0.0 | 85.06 Neigh | 0.0089214 | 0.0089214 | 0.0089214 | 0.0 | 2.44 Comm | 0.011216 | 0.011216 | 0.011216 | 0.0 | 3.07 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.12 Other | | 0.03395 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1698572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698572 -389.32996 -389.32996 56.28708 -44.767669 -23.133637 236.76255 -389.32996 0 1698600 -389.33153 -389.33153 -3.8668189 1.0652206 -9.145544 -3.5201332 -389.33153 0 1698700 -389.33159 -389.33159 -2.2991806 -2.1292358 -0.65490076 -4.1134054 -389.33159 0 1698800 -389.33159 -389.33159 -1.1623127 -2.0325186 -1.3470451 -0.10737448 -389.33159 0 1698900 -389.33159 -389.33159 -1.2089981 -0.27362321 -2.075466 -1.2779052 -389.33159 0 1699000 -389.33159 -389.33159 0.036862957 0.022376406 0.057917842 0.030294624 -389.33159 0 1699100 -389.33159 -389.33159 -0.0019471767 -0.014029579 -0.0032043292 0.011392378 -389.33159 0 1699200 -389.33159 -389.33159 0.00075847937 0.00070947543 0.00066214201 0.00090382067 -389.33159 0 1699210 -389.33159 -389.33159 0.00013201857 -0.00055953654 -0.00016803297 0.0011236252 -389.33159 0 Loop time of 0.400624 on 1 procs for 638 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 = -389.329957876 -389.331594369 -389.331594369 Force two-norm initial, final = 0.325248 2.42568e-06 Force max component initial, final = 0.281263 1.33461e-06 Final line search alpha, max atom move = 1 1.33461e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33923 | 0.33923 | 0.33923 | 0.0 | 84.68 Neigh | 0.010158 | 0.010158 | 0.010158 | 0.0 | 2.54 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 3.21 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.03774 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699210 -389.23472 -389.23472 201.0361 59.817942 14.772088 528.51826 -389.23472 0 1699300 -389.23922 -389.23922 -3.4861795 -3.8606298 -1.9599557 -4.6379531 -389.23922 0 1699400 -389.23925 -389.23925 -2.0382027 -1.7940838 -3.3761792 -0.94434504 -389.23925 0 1699500 -389.23925 -389.23925 -1.9850052 -3.1248929 -0.32947775 -2.5006451 -389.23925 0 1699600 -389.23925 -389.23925 0.32320073 0.35188147 0.29102138 0.32669933 -389.23925 0 1699700 -389.23925 -389.23925 -0.00087736526 -0.10347311 -0.066759467 0.16760048 -389.23925 0 1699800 -389.23925 -389.23925 -0.0011183954 0.0064377637 -0.0060524949 -0.0037404551 -389.23925 0 1699900 -389.23925 -389.23925 0.0013551691 0.0016819024 0.00099130923 0.0013922958 -389.23925 0 1699947 -389.23925 -389.23925 -8.2898233e-06 -3.4249355e-05 0.00029693317 -0.00028755328 -389.23925 0 Loop time of 0.466929 on 1 procs for 737 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234720005 -389.239252617 -389.239252617 Force two-norm initial, final = 0.676632 5.37755e-07 Force max component initial, final = 0.627919 3.52872e-07 Final line search alpha, max atom move = 1 3.52872e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38453 | 0.38453 | 0.38453 | 0.0 | 82.35 Neigh | 0.024774 | 0.024774 | 0.024774 | 0.0 | 5.31 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 3.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.12 Other | | 0.04215 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1699947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699947 -389.12601 -389.12601 332.04937 181.00417 73.231729 741.91221 -389.12601 0 1700000 -389.13334 -389.13334 -3.2968824 -12.106931 -0.48946927 2.7057532 -389.13334 0 1700100 -389.13372 -389.13372 -3.7628254 -6.7282412 -1.8625109 -2.6977243 -389.13372 0 1700200 -389.13372 -389.13372 -0.90723985 -1.5780426 -0.93518373 -0.20849319 -389.13372 0 1700300 -389.13372 -389.13372 1.0445121 0.6758395 0.71827542 1.7394212 -389.13372 0 1700400 -389.13373 -389.13373 0.076026679 0.083124257 0.081778878 0.063176902 -389.13373 0 1700500 -389.13373 -389.13373 0.00021048934 3.162326e-05 0.00019198688 0.00040785788 -389.13373 0 1700600 -389.13373 -389.13373 6.1828639e-05 6.9956165e-05 5.7984592e-05 5.754516e-05 -389.13373 0 1700700 -389.13373 -389.13373 2.6313634e-09 1.1591167e-07 -8.4509512e-08 -2.3508064e-08 -389.13373 0 1700736 -389.13373 -389.13373 3.075033e-07 2.2699241e-07 3.964663e-07 2.9905119e-07 -389.13373 0 Loop time of 0.494253 on 1 procs for 789 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 = -389.126005207 -389.133725077 -389.133725077 Force two-norm initial, final = 0.960992 6.50139e-10 Force max component initial, final = 0.881731 4.71402e-10 Final line search alpha, max atom move = 1 4.71402e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40512 | 0.40512 | 0.40512 | 0.0 | 81.97 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 5.86 Comm | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.13 Other | | 0.04375 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14343 Ave neighs/atom = 123.647 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 : 1700736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700736 -389.01574 -389.01574 366.0837 223.16014 85.274342 789.81662 -389.01574 0 1700800 -389.0235 -389.0235 -10.925198 -9.7684442 17.461928 -40.469076 -389.0235 0 1700900 -389.02364 -389.02364 -9.3336626 -12.571859 -4.4820947 -10.947034 -389.02364 0 1701000 -389.02364 -389.02364 0.24358527 0.34510383 0.22441686 0.16123511 -389.02364 0 1701100 -389.02364 -389.02364 -0.39205114 -0.37413209 -0.47051709 -0.33150425 -389.02364 0 1701200 -389.02364 -389.02364 -0.00030613481 -0.0014823182 -0.002569515 0.0031334288 -389.02364 0 1701300 -389.02364 -389.02364 -0.00083759115 0.0023332117 0.00023012434 -0.0050761095 -389.02364 0 1701320 -389.02364 -389.02364 -0.001553184 0.0052862602 -0.014389617 0.0044438047 -389.02364 0 Loop time of 0.378592 on 1 procs for 584 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 = -389.015737031 -389.023640617 -389.023640617 Force two-norm initial, final = 1.03292 1.9202e-05 Force max component initial, final = 0.939194 1.71184e-05 Final line search alpha, max atom move = 1 1.71184e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30355 | 0.30355 | 0.30355 | 0.0 | 80.18 Neigh | 0.02806 | 0.02806 | 0.02806 | 0.0 | 7.41 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.31 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.12 Other | | 0.03388 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 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 : 1701320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701320 -388.90294 -388.90294 424.48433 292.09387 118.78886 862.57026 -388.90294 0 1701400 -388.91236 -388.91236 7.0910518 -11.057017 30.362795 1.967377 -388.91236 0 1701500 -388.91247 -388.91247 2.6503859 3.100099 0.27640005 4.5746587 -388.91247 0 1701600 -388.91247 -388.91247 0.46840329 0.5332308 0.073206603 0.79877248 -388.91247 0 1701700 -388.91247 -388.91247 -1.5018173 -2.1673754 -1.003283 -1.3347935 -388.91247 0 1701800 -388.91247 -388.91247 -0.11561281 -0.17438349 0.036733933 -0.20918886 -388.91247 0 1701900 -388.91247 -388.91247 -0.16356612 -0.051926511 -0.28726343 -0.15150841 -388.91247 0 1702000 -388.91247 -388.91247 -0.080282682 0.045167431 -0.093499768 -0.19251571 -388.91247 0 1702100 -388.91247 -388.91247 0.00034503428 9.0818429e-05 -0.0030313567 0.0039756412 -388.91247 0 1702200 -388.91247 -388.91247 0.0044380629 0.0036341239 0.0053773138 0.0043027511 -388.91247 0 1702300 -388.91247 -388.91247 7.8083035e-06 9.215348e-06 1.5850657e-05 -1.6410941e-06 -388.91247 0 1702400 -388.91247 -388.91247 2.1540435e-06 1.7932473e-06 2.249233e-06 2.4196503e-06 -388.91247 0 1702500 -388.91247 -388.91247 3.1458346e-08 3.1438338e-08 -7.7532516e-08 1.4046922e-07 -388.91247 0 1702519 -388.91247 -388.91247 3.9353455e-09 2.60682e-09 4.3784338e-09 4.8207828e-09 -388.91247 0 Loop time of 0.724367 on 1 procs for 1199 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 = -388.902944491 -388.912470385 -388.912470385 Force two-norm initial, final = 1.14468 1.30645e-11 Force max component initial, final = 1.02621 5.73565e-12 Final line search alpha, max atom move = 1 5.73565e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61768 | 0.61768 | 0.61768 | 0.0 | 85.27 Neigh | 0.014685 | 0.014685 | 0.014685 | 0.0 | 2.03 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 3.08 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.13 Other | | 0.06853 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1702519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702519 -388.79847 -388.79847 452.17103 318.01647 141.97928 896.51733 -388.79847 0 1702600 -388.80915 -388.80915 -16.91236 -39.503216 3.4465179 -14.680382 -388.80915 0 1702700 -388.80922 -388.80922 -2.0607674 -0.57375286 -1.3557165 -4.2528328 -388.80922 0 1702800 -388.80922 -388.80922 -1.0817927 0.025994069 -1.4067932 -1.8645791 -388.80922 0 1702900 -388.80922 -388.80922 -0.10897751 -0.28035254 0.27128228 -0.31786226 -388.80922 0 1703000 -388.80922 -388.80922 -0.29273823 0.013449254 -0.78633422 -0.10532973 -388.80922 0 1703100 -388.80922 -388.80922 -0.60067511 -0.20548151 -0.60037146 -0.99617235 -388.80922 0 1703200 -388.80922 -388.80922 -0.061907065 -0.033059082 -0.10603241 -0.046629708 -388.80922 0 1703300 -388.80922 -388.80922 -0.016799503 0.056820078 -0.1131245 0.0059059189 -388.80922 0 1703400 -388.80922 -388.80922 -0.00020090092 -0.00022393718 -0.00043192901 5.3163428e-05 -388.80922 0 1703413 -388.80922 -388.80922 -0.00013921805 -0.00019662144 -0.00017547357 -4.555914e-05 -388.80922 0 Loop time of 0.56178 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.79846533 -388.809223703 -388.809223703 Force two-norm initial, final = 1.19432 9.14951e-07 Force max component initial, final = 1.06727 2.80019e-07 Final line search alpha, max atom move = 1 2.80019e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4599 | 0.4599 | 0.4599 | 0.0 | 81.87 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 5.64 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 3.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.12 Other | | 0.05125 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 102 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 : 1703413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703413 -388.7074 -388.7074 467.17865 351.61029 171.1041 878.82156 -388.7074 0 1703500 -388.71971 -388.71971 6.1374022 6.3755493 6.28122 5.7554372 -388.71971 0 1703600 -388.71992 -388.71992 1.0050367 2.8588487 1.7284646 -1.5722033 -388.71992 0 1703700 -388.71994 -388.71994 -0.13502517 -1.0478449 -0.48791986 1.1306892 -388.71994 0 1703800 -388.71994 -388.71994 0.060970136 0.32622934 -0.10181655 -0.041502384 -388.71994 0 1703900 -388.71994 -388.71994 0.091969467 0.028681448 0.097417665 0.14980929 -388.71994 0 1704000 -388.71994 -388.71994 0.040724122 0.018199264 0.078792754 0.025180348 -388.71994 0 1704100 -388.71994 -388.71994 0.052185611 0.015166028 0.10370122 0.037689589 -388.71994 0 1704200 -388.71994 -388.71994 0.010956477 0.0038727045 0.02089665 0.0081000754 -388.71994 0 1704300 -388.71994 -388.71994 6.3321709e-06 -7.2760814e-06 -4.5820123e-06 3.0854607e-05 -388.71994 0 1704400 -388.71994 -388.71994 5.0575995e-07 4.8529325e-07 5.811271e-07 4.5085952e-07 -388.71994 0 1704500 -388.71994 -388.71994 6.5894554e-10 9.6177662e-09 -4.5361457e-09 -3.1047839e-09 -388.71994 0 1704600 -388.71994 -388.71994 -9.5561054e-11 -5.2203217e-09 -1.0803725e-08 1.5737364e-08 -388.71994 0 1704606 -388.71994 -388.71994 2.0085487e-08 6.9046071e-09 7.571368e-09 4.5780485e-08 -388.71994 0 Loop time of 0.721236 on 1 procs for 1193 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 = -388.70739901 -388.719940543 -388.719940543 Force two-norm initial, final = 1.19059 5.61684e-11 Force max component initial, final = 1.04698 5.45406e-11 Final line search alpha, max atom move = 1 5.45406e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60854 | 0.60854 | 0.60854 | 0.0 | 84.37 Neigh | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.03 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 3.11 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.13 Other | | 0.0673 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1704606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704606 -388.64136 -388.64136 452.48305 396.93609 212.45244 748.06063 -388.64136 0 1704700 -388.65487 -388.65487 27.248787 36.151988 41.146116 4.4482571 -388.65487 0 1704800 -388.65664 -388.65664 -10.333399 -13.543134 -6.6225016 -10.834562 -388.65664 0 1704900 -388.65668 -388.65668 3.3250453 1.5646991 4.8622642 3.5481725 -388.65668 0 1705000 -388.65668 -388.65668 -0.24633257 -0.27356616 -0.27843481 -0.18699674 -388.65668 0 1705100 -388.65668 -388.65668 -0.063729877 -0.0057939799 -0.0039476353 -0.18144802 -388.65668 0 1705200 -388.65668 -388.65668 -0.0039319652 -0.0023141206 -0.0046639493 -0.0048178257 -388.65668 0 1705244 -388.65668 -388.65668 -0.00058866204 -0.00050378151 -0.00073909203 -0.00052311258 -388.65668 0 Loop time of 0.431168 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 = -388.641359516 -388.656678306 -388.656678306 Force two-norm initial, final = 1.07832 1.76625e-06 Force max component initial, final = 0.892087 8.82863e-07 Final line search alpha, max atom move = 1 8.82863e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32279 | 0.32279 | 0.32279 | 0.0 | 74.86 Neigh | 0.056354 | 0.056354 | 0.056354 | 0.0 | 13.07 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 3.55 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.03614 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 186 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 : 1705244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705244 -388.60935 -388.60935 289.74954 340.00045 95.666778 433.58138 -388.60935 0 1705300 -388.61956 -388.61956 -67.971872 -110.76681 -43.832628 -49.316176 -388.61956 0 1705400 -388.62111 -388.62111 -50.113496 -70.061636 -41.007273 -39.27158 -388.62111 0 1705500 -388.62126 -388.62126 -1.624937 8.9491399 -13.916994 0.093042858 -388.62126 0 1705600 -388.62127 -388.62127 -0.033130406 -0.0022084716 -0.060775627 -0.03640712 -388.62127 0 1705700 -388.62127 -388.62127 -0.094257349 -0.20199232 -0.12363683 0.042857107 -388.62127 0 1705800 -388.62127 -388.62127 -0.16182265 -0.20653282 -0.17794097 -0.10099416 -388.62127 0 1705900 -388.62127 -388.62127 -0.030491648 -0.046388181 -0.033930859 -0.011155903 -388.62127 0 1706000 -388.62127 -388.62127 -0.0023277065 -0.0022306033 0.0011721652 -0.0059246814 -388.62127 0 1706100 -388.62127 -388.62127 -0.0023291219 -0.0021171108 -0.0054399452 0.00056969039 -388.62127 0 1706200 -388.62127 -388.62127 -0.0011570465 -0.0012667421 -0.0008454894 -0.001358908 -388.62127 0 1706300 -388.62127 -388.62127 1.1118044e-05 -0.00028281635 5.0146506e-05 0.00026602398 -388.62127 0 1706375 -388.62127 -388.62127 -6.8360354e-06 -5.88817e-05 2.3935018e-05 1.4438575e-05 -388.62127 0 Loop time of 0.719529 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 = -388.609354042 -388.621271548 -388.621271548 Force two-norm initial, final = 0.697076 8.0456e-08 Force max component initial, final = 0.517842 7.04275e-08 Final line search alpha, max atom move = 1 7.04275e-08 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57492 | 0.57492 | 0.57492 | 0.0 | 79.90 Neigh | 0.056383 | 0.056383 | 0.056383 | 0.0 | 7.84 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 3.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.11 Other | | 0.0635 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706375 -388.59864 -388.59864 351.93468 409.9624 118.71202 527.12962 -388.59864 0 1706400 -388.61003 -388.61003 -4.8947301 -14.946841 -1.2873672 1.5500175 -388.61003 0 1706500 -388.61642 -388.61642 -4.8841692 -0.73456636 -15.587852 1.6699107 -388.61642 0 1706600 -388.61738 -388.61738 -5.808973 -17.601024 6.4836625 -6.3095575 -388.61738 0 1706700 -388.61748 -388.61748 3.110868 2.2479 4.9451868 2.1395173 -388.61748 0 1706800 -388.61748 -388.61748 -0.0244139 -1.3989829 0.64680774 0.67893343 -388.61748 0 1706900 -388.61748 -388.61748 -0.058031479 0.80642486 0.0085888052 -0.9891081 -388.61748 0 1707000 -388.61748 -388.61748 -0.009645116 -0.011232371 -0.0079953674 -0.0097076092 -388.61748 0 1707100 -388.61748 -388.61748 1.7974065e-06 2.6327782e-06 -1.7445573e-06 4.5039985e-06 -388.61748 0 1707200 -388.61748 -388.61748 -1.4562298e-06 -1.6614023e-06 -1.1498984e-06 -1.5573888e-06 -388.61748 0 1707234 -388.61748 -388.61748 -4.7226038e-09 -3.2996863e-09 -6.5869901e-09 -4.2811351e-09 -388.61748 0 Loop time of 0.55814 on 1 procs for 859 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 = -388.598643568 -388.617481926 -388.617481926 Force two-norm initial, final = 0.83085 2.16997e-11 Force max component initial, final = 0.630484 7.90215e-12 Final line search alpha, max atom move = 1 7.90215e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43774 | 0.43774 | 0.43774 | 0.0 | 78.43 Neigh | 0.052137 | 0.052137 | 0.052137 | 0.0 | 9.34 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 3.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.04865 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707234 -388.6364 -388.6364 324.57046 395.46507 146.52629 431.72002 -388.6364 0 1707300 -388.64014 -388.64014 -0.76816639 1.2404518 -6.2627056 2.7177546 -388.64014 0 1707400 -388.64034 -388.64034 -1.2270359 1.180506 -1.4357527 -3.4258611 -388.64034 0 1707500 -388.64034 -388.64034 0.60132282 3.140573 -1.2812596 -0.055344908 -388.64034 0 1707600 -388.64034 -388.64034 -0.28653262 -0.15970752 -0.098373301 -0.60151704 -388.64034 0 1707700 -388.64034 -388.64034 0.0020208689 0.0016638804 -0.0042076184 0.0086063445 -388.64034 0 1707800 -388.64034 -388.64034 0.0010167747 0.0029475995 0.00080868798 -0.00070596349 -388.64034 0 1707869 -388.64034 -388.64034 -0.00060176912 -0.00066716114 -0.00065411095 -0.00048403527 -388.64034 0 Loop time of 0.4043 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636397058 -388.640343782 -388.640343782 Force two-norm initial, final = 0.733886 1.49578e-06 Force max component initial, final = 0.517728 8.00467e-07 Final line search alpha, max atom move = 1 8.00467e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32492 | 0.32492 | 0.32492 | 0.0 | 80.37 Neigh | 0.028998 | 0.028998 | 0.028998 | 0.0 | 7.17 Comm | 0.013276 | 0.013276 | 0.013276 | 0.0 | 3.28 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.03654 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1707869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707869 -388.6568 -388.6568 146.7251 172.2012 48.793456 219.18065 -388.6568 0 1707900 -388.65753 -388.65753 -14.915789 -12.464773 -11.24272 -21.039875 -388.65753 0 1708000 -388.6577 -388.6577 -0.046049479 -3.5444332 -2.1498974 5.5561822 -388.6577 0 1708100 -388.6577 -388.6577 0.11631101 0.30918686 -0.0085307895 0.048276942 -388.6577 0 1708200 -388.6577 -388.6577 0.23477753 0.16129316 0.33710609 0.20593335 -388.6577 0 1708300 -388.6577 -388.6577 0.011492788 0.024758927 0.015169718 -0.0054502817 -388.6577 0 1708400 -388.6577 -388.6577 0.0020558153 0.0021427931 0.0020589711 0.0019656817 -388.6577 0 1708500 -388.6577 -388.6577 -0.00027771349 -0.00045351795 -0.00027906014 -0.00010056237 -388.6577 0 1708600 -388.6577 -388.6577 2.0872495e-05 3.1632419e-05 1.1713323e-05 1.9271742e-05 -388.6577 0 1708644 -388.6577 -388.6577 5.2429918e-08 5.6240428e-07 7.2047098e-07 -1.1255855e-06 -388.6577 0 Loop time of 0.482345 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 = -388.656797588 -388.657700008 -388.657700008 Force two-norm initial, final = 0.344801 1.74624e-09 Force max component initial, final = 0.263057 1.35103e-09 Final line search alpha, max atom move = 1 1.35103e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39972 | 0.39972 | 0.39972 | 0.0 | 82.87 Neigh | 0.020676 | 0.020676 | 0.020676 | 0.0 | 4.29 Comm | 0.015421 | 0.015421 | 0.015421 | 0.0 | 3.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.04576 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1708644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708644 -388.66492 -388.66492 63.05703 74.978007 21.419201 92.773882 -388.66492 0 1708700 -388.66506 -388.66506 -1.4698018 -3.5309366 0.75032892 -1.6287977 -388.66506 0 1708800 -388.66507 -388.66507 -0.12041021 0.0039505538 -0.099861472 -0.2653197 -388.66507 0 1708900 -388.66507 -388.66507 -0.10164553 -0.027492265 -0.038098543 -0.23934577 -388.66507 0 1709000 -388.66507 -388.66507 0.055546979 0.33781185 0.31745549 -0.48862641 -388.66507 0 1709100 -388.66507 -388.66507 0.0030988412 0.0037023044 0.0053151632 0.00027905586 -388.66507 0 1709157 -388.66507 -388.66507 -0.0023526971 0.0018846825 -0.0008826582 -0.0080601157 -388.66507 0 Loop time of 0.310512 on 1 procs for 513 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 = -388.664918199 -388.665069135 -388.665069135 Force two-norm initial, final = 0.147619 1.0093e-05 Force max component initial, final = 0.111386 9.67751e-06 Final line search alpha, max atom move = 1 9.67751e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25905 | 0.25905 | 0.25905 | 0.0 | 83.43 Neigh | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.91 Comm | 0.0098987 | 0.0098987 | 0.0098987 | 0.0 | 3.19 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.13 Other | | 0.02893 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1709157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709157 -388.66043 -388.66043 -38.842456 -46.558537 -13.173158 -56.795674 -388.66043 0 1709200 -388.66049 -388.66049 -10.02008 -0.73600368 -17.836238 -11.487999 -388.66049 0 1709300 -388.66049 -388.66049 -1.5116211 -2.3809543 -2.1956349 0.041726 -388.66049 0 1709400 -388.66049 -388.66049 -0.68891659 -0.21973225 -0.99049523 -0.8565223 -388.66049 0 1709500 -388.66049 -388.66049 -0.32097339 -0.72265141 -0.086538613 -0.15373013 -388.66049 0 1709600 -388.66049 -388.66049 -0.3213596 -0.27648136 -0.4655457 -0.22205173 -388.66049 0 1709700 -388.66049 -388.66049 0.05962629 0.098382133 0.013731694 0.066765044 -388.66049 0 1709800 -388.66049 -388.66049 0.023499054 0.063534955 -0.015016907 0.021979113 -388.66049 0 1709900 -388.66049 -388.66049 -0.00012756351 -0.00033355414 0.00011913856 -0.00016827494 -388.66049 0 1710000 -388.66049 -388.66049 1.2554555e-05 7.2865335e-05 -0.00025690982 0.00022170815 -388.66049 0 1710093 -388.66049 -388.66049 -5.502604e-06 -6.159121e-06 -5.6257175e-06 -4.7229736e-06 -388.66049 0 Loop time of 0.545186 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660432736 -388.66049069 -388.66049069 Force two-norm initial, final = 0.0908689 1.15378e-08 Force max component initial, final = 0.0682 7.39543e-09 Final line search alpha, max atom move = 1 7.39543e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47123 | 0.47123 | 0.47123 | 0.0 | 86.43 Neigh | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.45 Comm | 0.016888 | 0.016888 | 0.016888 | 0.0 | 3.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.13 Other | | 0.05377 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1710093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710093 -388.64462 -388.64462 -121.40641 -146.38607 -40.020692 -177.81246 -388.64462 0 1710100 -388.64493 -388.64493 -12.780753 -14.978722 -12.543203 -10.820335 -388.64493 0 1710200 -388.64523 -388.64523 1.2829404 1.2641549 1.4638929 1.1207735 -388.64523 0 1710300 -388.64523 -388.64523 -0.29810145 0.24754185 -0.84653654 -0.29530965 -388.64523 0 1710400 -388.64523 -388.64523 0.00024335432 -0.15797774 0.042761321 0.11594648 -388.64523 0 1710500 -388.64523 -388.64523 0.0018687801 0.050702816 -0.042430524 -0.0026659515 -388.64523 0 1710600 -388.64523 -388.64523 -0.006214052 -0.0035433741 -0.0075693538 -0.0075294281 -388.64523 0 1710700 -388.64523 -388.64523 -9.3818173e-05 -0.0001028044 -2.2897126e-05 -0.000155753 -388.64523 0 1710706 -388.64523 -388.64523 -6.6071798e-05 -4.6718595e-05 -6.7639456e-05 -8.3857344e-05 -388.64523 0 Loop time of 0.36714 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644617828 -388.645233558 -388.645233558 Force two-norm initial, final = 0.28468 2.21156e-07 Force max component initial, final = 0.213497 1.00678e-07 Final line search alpha, max atom move = 1 1.00678e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30587 | 0.30587 | 0.30587 | 0.0 | 83.31 Neigh | 0.014768 | 0.014768 | 0.014768 | 0.0 | 4.02 Comm | 0.011673 | 0.011673 | 0.011673 | 0.0 | 3.18 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.11 Other | | 0.03428 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1710706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710706 -388.62091 -388.62091 -190.28608 -225.50916 -62.209446 -283.13962 -388.62091 0 1710800 -388.62262 -388.62262 -7.1365142 13.680692 -17.59531 -17.494925 -388.62262 0 1710900 -388.62267 -388.62267 0.69456749 0.39498814 0.541983 1.1467313 -388.62267 0 1711000 -388.62267 -388.62267 0.49750174 1.0714329 -0.20406791 0.62514021 -388.62267 0 1711100 -388.62268 -388.62268 -0.42250038 -0.92255588 0.21681948 -0.56176473 -388.62268 0 1711200 -388.62268 -388.62268 -0.17417971 -0.12412182 -0.34813674 -0.050280556 -388.62268 0 1711300 -388.62268 -388.62268 -0.3099633 -0.87831226 -0.1553583 0.10378067 -388.62268 0 1711400 -388.62268 -388.62268 -0.11438311 0.03905019 -0.34869259 -0.033506933 -388.62268 0 1711493 -388.62268 -388.62268 0.0024413974 0.00083932971 0.0046958498 0.0017890127 -388.62268 0 Loop time of 0.486054 on 1 procs for 787 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 = -388.620911811 -388.622675669 -388.622675669 Force two-norm initial, final = 0.447484 1.49082e-05 Force max component initial, final = 0.339856 5.633e-06 Final line search alpha, max atom move = 1 5.633e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40321 | 0.40321 | 0.40321 | 0.0 | 82.96 Neigh | 0.020858 | 0.020858 | 0.020858 | 0.0 | 4.29 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.04572 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 69 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 : 1711493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711493 -388.59962 -388.59962 -431.08529 -566.87046 -185.35591 -541.02952 -388.59962 0 1711500 -388.60346 -388.60346 -42.354426 -60.205428 -43.581404 -23.276445 -388.60346 0 1711600 -388.61124 -388.61124 -23.437498 -19.75165 -27.750162 -22.810683 -388.61124 0 1711700 -388.61469 -388.61469 -1.9153048 -2.0206187 -1.3688795 -2.3564162 -388.61469 0 1711800 -388.61486 -388.61486 -0.86288644 1.831203 2.2184983 -6.6383606 -388.61486 0 1711900 -388.61487 -388.61487 -0.26943813 1.3670419 -1.5780299 -0.59732644 -388.61487 0 1712000 -388.61487 -388.61487 0.75743278 0.9033349 0.89640503 0.4725584 -388.61487 0 1712100 -388.61487 -388.61487 0.54201867 0.10759862 0.87398013 0.64447726 -388.61487 0 1712200 -388.61487 -388.61487 3.7935075 3.891647 4.1763856 3.3124898 -388.61487 0 1712300 -388.61487 -388.61487 0.01181736 0.0092670918 0.012095911 0.014089077 -388.61487 0 1712331 -388.61487 -388.61487 -0.014743128 -0.011780353 -0.012949826 -0.019499205 -388.61487 0 Loop time of 0.536916 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599617316 -388.614870497 -388.614870497 Force two-norm initial, final = 0.977738 3.84437e-05 Force max component initial, final = 0.680039 2.33922e-05 Final line search alpha, max atom move = 1 2.33922e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42246 | 0.42246 | 0.42246 | 0.0 | 78.68 Neigh | 0.048026 | 0.048026 | 0.048026 | 0.0 | 8.94 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 3.41 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.04736 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712331 -388.63268 -388.63268 -400.8398 -381.26269 -134.08019 -687.17653 -388.63268 0 1712400 -388.64687 -388.64687 -13.628338 -3.364077 -3.7707416 -33.750194 -388.64687 0 1712500 -388.64786 -388.64786 -48.457097 -35.587334 -129.74354 19.959581 -388.64786 0 1712600 -388.64813 -388.64813 7.7727352 -0.77955504 11.466892 12.630869 -388.64813 0 1712700 -388.64814 -388.64814 0.13488081 0.12493503 0.41568839 -0.13598099 -388.64814 0 1712800 -388.64814 -388.64814 0.44627306 0.32439745 0.28858743 0.72583432 -388.64814 0 1712900 -388.64814 -388.64814 0.12621146 0.10563968 0.087223065 0.18577165 -388.64814 0 1713000 -388.64814 -388.64814 0.080305632 0.016689818 0.098044754 0.12618232 -388.64814 0 1713100 -388.64814 -388.64814 -0.018053341 -0.0091187255 -0.019099468 -0.025941828 -388.64814 0 1713200 -388.64814 -388.64814 0.00041862943 0.00046053756 0.00039452755 0.00040082319 -388.64814 0 1713217 -388.64814 -388.64814 -2.80338e-05 0.00013824952 -8.5840979e-05 -0.00013650994 -388.64814 0 Loop time of 0.573938 on 1 procs for 886 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 = -388.632677815 -388.648144607 -388.648144607 Force two-norm initial, final = 0.973391 2.57721e-07 Force max component initial, final = 0.82205 1.6514e-07 Final line search alpha, max atom move = 1 1.6514e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44407 | 0.44407 | 0.44407 | 0.0 | 77.37 Neigh | 0.059044 | 0.059044 | 0.059044 | 0.0 | 10.29 Comm | 0.019846 | 0.019846 | 0.019846 | 0.0 | 3.46 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.05013 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 201 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 : 1713217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713217 -388.69208 -388.69208 -415.16251 -379.39498 -116.9284 -749.16415 -388.69208 0 1713300 -388.70487 -388.70487 17.057467 -23.933465 32.062457 43.043407 -388.70487 0 1713400 -388.7052 -388.7052 4.4383512 0.021844185 5.8768213 7.4163882 -388.7052 0 1713500 -388.70521 -388.70521 3.5022074 -1.7562248 6.7427569 5.5200901 -388.70521 0 1713600 -388.70522 -388.70522 -0.28816846 -0.94385494 -0.88393349 0.96328306 -388.70522 0 1713700 -388.70523 -388.70523 -0.015558263 -0.13582506 -0.0060358497 0.095186124 -388.70523 0 1713800 -388.70523 -388.70523 0.019532951 0.09700132 -0.21180864 0.17340618 -388.70523 0 1713900 -388.70523 -388.70523 0.00030576528 -0.015980477 0.013356876 0.0035408975 -388.70523 0 1714000 -388.70523 -388.70523 -2.7073341e-06 3.4920145e-07 -1.444614e-06 -7.0265897e-06 -388.70523 0 1714100 -388.70523 -388.70523 4.7652023e-07 7.4847238e-07 7.4653841e-07 -6.545011e-08 -388.70523 0 1714200 -388.70523 -388.70523 -1.6005849e-07 -1.987014e-07 -1.5451221e-07 -1.2696186e-07 -388.70523 0 1714300 -388.70523 -388.70523 -8.6886119e-09 -5.8346993e-09 -6.1642358e-09 -1.4066901e-08 -388.70523 0 1714393 -388.70523 -388.70523 1.5460392e-09 3.5609541e-09 1.1098597e-09 -3.2696302e-11 -388.70523 0 Loop time of 0.731424 on 1 procs for 1176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692077963 -388.705228088 -388.705228088 Force two-norm initial, final = 1.03851 5.84938e-12 Force max component initial, final = 0.894931 4.24855e-12 Final line search alpha, max atom move = 1 4.24855e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59759 | 0.59759 | 0.59759 | 0.0 | 81.70 Neigh | 0.041401 | 0.041401 | 0.041401 | 0.0 | 5.66 Comm | 0.023799 | 0.023799 | 0.023799 | 0.0 | 3.25 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.12 Other | | 0.06756 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714393 -388.77625 -388.77625 -397.66508 -355.70686 -209.42738 -627.86099 -388.77625 0 1714400 -388.78276 -388.78276 -39.006409 -25.288514 25.655951 -117.38666 -388.78276 0 1714500 -388.78791 -388.78791 -46.968362 -50.704611 -16.089429 -74.111046 -388.78791 0 1714600 -388.78827 -388.78827 0.43539065 0.60986389 1.3514248 -0.65511673 -388.78827 0 1714700 -388.78827 -388.78827 -0.70945168 0.23600704 -1.9307929 -0.43356914 -388.78827 0 1714800 -388.78828 -388.78828 1.4633735 0.91013896 1.2728075 2.2071741 -388.78828 0 1714900 -388.78828 -388.78828 0.0059761431 0.21815426 -0.6780577 0.47783188 -388.78828 0 1715000 -388.78828 -388.78828 -0.022625533 -0.080954192 -0.097205954 0.11028355 -388.78828 0 1715100 -388.78828 -388.78828 0.0006183386 -0.0018014976 0.006700828 -0.0030443146 -388.78828 0 1715200 -388.78828 -388.78828 0.00087541914 0.0030980821 -0.0078016127 0.007329788 -388.78828 0 1715300 -388.78828 -388.78828 0.00019248719 0.00015747433 0.00021414536 0.00020584189 -388.78828 0 1715400 -388.78828 -388.78828 3.2349722e-06 6.6291281e-06 1.6477847e-06 1.4280037e-06 -388.78828 0 1715500 -388.78828 -388.78828 -6.7181764e-07 -7.9871715e-07 -5.0077672e-07 -7.1595907e-07 -388.78828 0 1715600 -388.78828 -388.78828 -2.2919249e-09 -7.3090615e-09 -2.4808108e-09 2.9140974e-09 -388.78828 0 1715700 -388.78828 -388.78828 3.7368464e-10 -3.8317415e-09 -1.3079292e-09 6.2607246e-09 -388.78828 0 1715742 -388.78828 -388.78828 7.3879343e-10 2.6966914e-09 2.2271336e-09 -2.7074447e-09 -388.78828 0 Loop time of 0.817102 on 1 procs for 1349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.776249276 -388.78827576 -388.78827576 Force two-norm initial, final = 0.930498 5.63173e-12 Force max component initial, final = 0.749111 3.23022e-12 Final line search alpha, max atom move = 1 3.23022e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67852 | 0.67852 | 0.67852 | 0.0 | 83.04 Neigh | 0.035939 | 0.035939 | 0.035939 | 0.0 | 4.40 Comm | 0.026064 | 0.026064 | 0.026064 | 0.0 | 3.19 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.13 Other | | 0.07529 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715742 -388.87841 -388.87841 -318.80221 -229.93663 -161.49609 -564.97392 -388.87841 0 1715800 -388.88836 -388.88836 7.3508948 18.451054 7.640366 -4.0387353 -388.88836 0 1715900 -388.88909 -388.88909 -0.76202172 -1.0609028 -2.0423669 0.81720452 -388.88909 0 1716000 -388.88911 -388.88911 -0.079890636 -0.02209043 -0.078190059 -0.13939142 -388.88911 0 1716100 -388.88911 -388.88911 -0.17563226 -0.28886797 -0.14145074 -0.096578081 -388.88911 0 1716200 -388.88911 -388.88911 -0.30519058 -0.52957909 -0.18555738 -0.20043528 -388.88911 0 1716300 -388.88911 -388.88911 -0.18684175 -0.17437453 -0.12135968 -0.26479105 -388.88911 0 1716400 -388.88911 -388.88911 -0.17530716 -0.35875623 -0.022966863 -0.14419839 -388.88911 0 1716500 -388.88911 -388.88911 0.027136388 0.02981652 0.027153487 0.024439157 -388.88911 0 1716600 -388.88911 -388.88911 0.00059689874 0.0029708977 -0.0082664948 0.0070862933 -388.88911 0 1716700 -388.88911 -388.88911 -4.5064543e-06 -3.0635533e-05 8.6646963e-06 8.4514744e-06 -388.88911 0 1716800 -388.88911 -388.88911 -1.9541595e-10 3.8503616e-08 1.3313678e-08 -5.2403542e-08 -388.88911 0 1716900 -388.88911 -388.88911 -1.4405128e-08 -4.1327518e-08 4.9635262e-08 -5.1523127e-08 -388.88911 0 1716927 -388.88911 -388.88911 3.0396024e-09 3.0293512e-09 4.3725974e-09 1.7168587e-09 -388.88911 0 Loop time of 0.737156 on 1 procs for 1185 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878406258 -388.88910714 -388.88910714 Force two-norm initial, final = 0.796048 9.24629e-12 Force max component initial, final = 0.673356 5.20611e-12 Final line search alpha, max atom move = 1 5.20611e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60186 | 0.60186 | 0.60186 | 0.0 | 81.65 Neigh | 0.042437 | 0.042437 | 0.042437 | 0.0 | 5.76 Comm | 0.024136 | 0.024136 | 0.024136 | 0.0 | 3.27 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.12 Other | | 0.06764 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716927 -388.998 -388.998 -464.71029 -331.57162 -163.82454 -898.73472 -388.998 0 1717000 -389.01237 -389.01237 -17.745704 1.013432 -26.869317 -27.381227 -389.01237 0 1717100 -389.01286 -389.01286 -6.349683 2.3374036 -9.1229015 -12.263551 -389.01286 0 1717200 -389.01289 -389.01289 -0.41789282 -0.556856 -0.20843457 -0.48838789 -389.01289 0 1717300 -389.01289 -389.01289 0.090395259 0.22787976 0.13146675 -0.088160729 -389.01289 0 1717400 -389.01289 -389.01289 -0.17962887 -0.14484473 -0.41965057 0.025608695 -389.01289 0 1717500 -389.01289 -389.01289 0.0003225825 -0.017935789 0.026703343 -0.0077998062 -389.01289 0 1717594 -389.01289 -389.01289 -0.0023428139 -0.0030675479 -0.003770003 -0.00019089079 -389.01289 0 Loop time of 0.436593 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997995119 -389.012894193 -389.012894193 Force two-norm initial, final = 1.19839 5.92896e-06 Force max component initial, final = 1.07007 4.48359e-06 Final line search alpha, max atom move = 1 4.48359e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33686 | 0.33686 | 0.33686 | 0.0 | 77.16 Neigh | 0.045701 | 0.045701 | 0.045701 | 0.0 | 10.47 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 3.49 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.12 Other | | 0.03817 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717594 -389.137 -389.137 -325.67525 -133.99093 -69.5416 -773.49323 -389.137 0 1717600 -389.14329 -389.14329 229.85165 156.20277 64.436604 468.91556 -389.14329 0 1717700 -389.14686 -389.14686 -1.9584242 -0.18225944 -3.4328047 -2.2602085 -389.14686 0 1717800 -389.14693 -389.14693 -0.17792393 -0.11820867 0.14969201 -0.56525512 -389.14693 0 1717900 -389.14693 -389.14693 -0.13151543 0.5023098 -0.55702448 -0.33983161 -389.14693 0 1718000 -389.14693 -389.14693 -0.15140197 0.17418361 -0.014356913 -0.61403259 -389.14693 0 1718100 -389.14693 -389.14693 0.058035848 0.055177905 0.065979958 0.052949682 -389.14693 0 1718200 -389.14693 -389.14693 -0.019320094 -0.046999658 0.014138486 -0.025099111 -389.14693 0 1718300 -389.14693 -389.14693 0.009329345 0.012963666 -0.0012604901 0.016284859 -389.14693 0 1718400 -389.14693 -389.14693 0.0012432511 0.0012789206 0.0010337596 0.0014170731 -389.14693 0 1718500 -389.14693 -389.14693 8.9228419e-06 1.7235721e-05 -5.9143647e-06 1.5447169e-05 -389.14693 0 1718525 -389.14693 -389.14693 -9.4058723e-07 -8.8675557e-07 -9.9735206e-07 -9.3765406e-07 -389.14693 0 Loop time of 0.576554 on 1 procs for 931 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 = -389.137000122 -389.146932232 -389.146932232 Force two-norm initial, final = 0.984873 3.36985e-09 Force max component initial, final = 0.919969 1.18543e-09 Final line search alpha, max atom move = 1 1.18543e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47554 | 0.47554 | 0.47554 | 0.0 | 82.48 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 4.86 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 3.22 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.13 Other | | 0.0535 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718525 -389.27246 -389.27246 -299.40598 -135.73513 -82.713903 -679.76891 -389.27246 0 1718600 -389.28042 -389.28042 1.8783015 9.1892322 -6.00986 2.4555321 -389.28042 0 1718700 -389.28055 -389.28055 0.03050444 0.45989215 -0.85580382 0.48742499 -389.28055 0 1718800 -389.28055 -389.28055 -0.22802461 -0.19778172 0.066469995 -0.55276209 -389.28055 0 1718900 -389.28056 -389.28056 0.0078957385 -0.22889926 0.30620527 -0.053618792 -389.28056 0 1719000 -389.28056 -389.28056 0.0077679142 0.014639074 0.0077494019 0.00091526704 -389.28056 0 1719100 -389.28056 -389.28056 0.050480747 0.076946658 0.012137549 0.062358033 -389.28056 0 1719195 -389.28056 -389.28056 -0.013648714 -0.015834315 -0.011629298 -0.013482531 -389.28056 0 Loop time of 0.416295 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272459712 -389.280555162 -389.280555162 Force two-norm initial, final = 0.880232 2.85412e-05 Force max component initial, final = 0.807962 1.88069e-05 Final line search alpha, max atom move = 1 1.88069e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33587 | 0.33587 | 0.33587 | 0.0 | 80.68 Neigh | 0.029024 | 0.029024 | 0.029024 | 0.0 | 6.97 Comm | 0.013647 | 0.013647 | 0.013647 | 0.0 | 3.28 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.12 Other | | 0.03716 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 101 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 : 1719195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719195 -389.39834 -389.39834 -192.34508 -8.8987268 -21.735915 -546.40061 -389.39834 0 1719200 -389.40232 -389.40232 -343.48939 -350.5987 -357.85514 -322.01434 -389.40232 0 1719300 -389.40395 -389.40395 3.0305556 2.9693187 1.297546 4.824802 -389.40395 0 1719400 -389.40398 -389.40398 0.83409299 1.5716292 -0.19960287 1.1302526 -389.40398 0 1719500 -389.40399 -389.40399 -0.25865626 -0.062650718 -0.23537992 -0.47793813 -389.40399 0 1719600 -389.40399 -389.40399 0.16149499 0.13196944 0.12392834 0.22858719 -389.40399 0 1719700 -389.40399 -389.40399 -0.00039380142 -7.4395635e-05 -0.0016757468 0.00056873814 -389.40399 0 1719800 -389.40399 -389.40399 8.0623301e-06 -2.3895217e-05 1.9180101e-05 2.8902107e-05 -389.40399 0 1719900 -389.40399 -389.40399 -2.1327302e-07 1.2276565e-06 4.1367359e-07 -2.2811491e-06 -389.40399 0 1720000 -389.40399 -389.40399 4.6798041e-07 4.2778155e-07 5.1929984e-07 4.5685983e-07 -389.40399 0 1720095 -389.40399 -389.40399 -2.2083389e-08 -1.6907146e-08 -2.3843406e-08 -2.5499614e-08 -389.40399 0 Loop time of 0.544744 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 = -389.398336315 -389.40398513 -389.40398513 Force two-norm initial, final = 0.69696 4.61528e-11 Force max component initial, final = 0.649095 3.03001e-11 Final line search alpha, max atom move = 1 3.03001e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45177 | 0.45177 | 0.45177 | 0.0 | 82.93 Neigh | 0.02496 | 0.02496 | 0.02496 | 0.0 | 4.58 Comm | 0.017208 | 0.017208 | 0.017208 | 0.0 | 3.16 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.04999 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720095 -389.50313 -389.50313 -83.157257 98.753921 28.632661 -376.85835 -389.50313 0 1720100 -389.50531 -389.50531 -150.01063 -87.276513 -92.614587 -270.1408 -389.50531 0 1720200 -389.50605 -389.50605 0.48740477 -0.84135924 6.1008922 -3.7973186 -389.50605 0 1720300 -389.50606 -389.50606 -0.58299263 -1.0474888 -0.67096794 -0.03052117 -389.50606 0 1720400 -389.50606 -389.50606 -0.11950105 -0.120884 -0.10947194 -0.12814721 -389.50606 0 1720500 -389.50606 -389.50606 -0.43832612 -0.32814321 -0.74035666 -0.24647849 -389.50606 0 1720600 -389.50606 -389.50606 0.010573837 0.012444971 0.0093111846 0.0099653564 -389.50606 0 1720700 -389.50606 -389.50606 0.00033451752 0.00035996189 0.0003123246 0.00033126608 -389.50606 0 1720759 -389.50606 -389.50606 -1.704515e-06 -3.7372296e-05 3.2337675e-05 -7.8924754e-08 -389.50606 0 Loop time of 0.425558 on 1 procs for 664 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 = -389.503128898 -389.506057898 -389.506057898 Force two-norm initial, final = 0.500654 5.97417e-08 Force max component initial, final = 0.44753 4.43604e-08 Final line search alpha, max atom move = 1 4.43604e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36081 | 0.36081 | 0.36081 | 0.0 | 84.78 Neigh | 0.014243 | 0.014243 | 0.014243 | 0.0 | 3.35 Comm | 0.012512 | 0.012512 | 0.012512 | 0.0 | 2.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.11 Other | | 0.03738 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1720759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720759 -389.57669 -389.57669 -78.149273 75.205323 47.175243 -356.82838 -389.57669 0 1720800 -389.57832 -389.57832 -17.69677 -21.643546 -15.051432 -16.395331 -389.57832 0 1720900 -389.57838 -389.57838 3.7878575 1.5880794 3.4427408 6.3327524 -389.57838 0 1721000 -389.57838 -389.57838 0.6074507 0.52124901 0.81301363 0.48808946 -389.57838 0 1721100 -389.57839 -389.57839 0.14121455 0.36977895 -0.077155207 0.13101992 -389.57839 0 1721200 -389.57839 -389.57839 0.032432442 0.033598223 0.034079061 0.029620043 -389.57839 0 1721300 -389.57839 -389.57839 0.0063949297 0.00090691008 0.0058385866 0.012439293 -389.57839 0 1721400 -389.57839 -389.57839 -0.00081278971 -0.0028328434 -0.0010922159 0.0014866902 -389.57839 0 1721500 -389.57839 -389.57839 -0.027958159 -0.045375878 -0.017551935 -0.020946664 -389.57839 0 1721600 -389.57839 -389.57839 3.9221714e-06 9.9388131e-06 -4.8375273e-05 5.0202974e-05 -389.57839 0 1721700 -389.57839 -389.57839 1.1031378e-06 1.1302366e-06 1.1916241e-06 9.8755264e-07 -389.57839 0 1721800 -389.57839 -389.57839 -5.8191966e-10 -9.0935079e-10 7.7312117e-10 -1.6095294e-09 -389.57839 0 1721829 -389.57839 -389.57839 1.999062e-09 -3.1757462e-09 5.3879081e-09 3.7850242e-09 -389.57839 0 Loop time of 0.654672 on 1 procs for 1070 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57669208 -389.578385105 -389.578385105 Force two-norm initial, final = 0.454852 8.8391e-12 Force max component initial, final = 0.423676 6.39613e-12 Final line search alpha, max atom move = 1 6.39613e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54858 | 0.54858 | 0.54858 | 0.0 | 83.79 Neigh | 0.022939 | 0.022939 | 0.022939 | 0.0 | 3.50 Comm | 0.020576 | 0.020576 | 0.020576 | 0.0 | 3.14 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.13 Other | | 0.06156 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1721829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721829 -389.61777 -389.61777 -48.589423 5.7590657 62.701339 -214.22867 -389.61777 0 1721900 -389.61824 -389.61824 -5.501501 -3.804993 -2.3744497 -10.32506 -389.61824 0 1722000 -389.61825 -389.61825 -0.042036044 -0.10935981 0.17752062 -0.19426895 -389.61825 0 1722100 -389.61825 -389.61825 0.38968362 0.39792508 0.41157302 0.35955277 -389.61825 0 1722200 -389.61825 -389.61825 1.4590293e-06 5.6077444e-06 1.6297976e-06 -2.8604541e-06 -389.61825 0 1722300 -389.61825 -389.61825 -2.4301278e-07 -9.0160471e-07 -1.182394e-06 1.3549604e-06 -389.61825 0 1722400 -389.61825 -389.61825 -2.2186629e-09 -9.2514682e-09 5.3264627e-09 -2.7309832e-09 -389.61825 0 1722500 -389.61825 -389.61825 8.0408612e-10 -2.2358235e-10 -1.2570249e-09 3.8928656e-09 -389.61825 0 1722520 -389.61825 -389.61825 1.1339598e-09 2.0347364e-09 1.967499e-10 1.170393e-09 -389.61825 0 Loop time of 0.428417 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617770195 -389.618249258 -389.618249258 Force two-norm initial, final = 0.271467 4.03741e-12 Force max component initial, final = 0.254332 2.41528e-12 Final line search alpha, max atom move = 1 2.41528e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35218 | 0.35218 | 0.35218 | 0.0 | 82.21 Neigh | 0.021226 | 0.021226 | 0.021226 | 0.0 | 4.95 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.13 Other | | 0.0403 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1722520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722520 -389.63052 -389.63052 -0.15362665 -27.505344 70.703237 -43.658774 -389.63052 0 1722600 -389.63054 -389.63054 -0.07275031 -0.62140781 0.27373433 0.12942255 -389.63054 0 1722700 -389.63054 -389.63054 0.0058303921 0.0058801241 0.0092633457 0.0023477066 -389.63054 0 1722800 -389.63054 -389.63054 0.014451564 0.02017195 0.0032436955 0.019939047 -389.63054 0 1722900 -389.63054 -389.63054 0.00060796864 0.00054586807 0.00068170212 0.00059633572 -389.63054 0 1723000 -389.63054 -389.63054 -9.0632956e-08 3.3348894e-05 -3.4656959e-05 1.036166e-06 -389.63054 0 1723100 -389.63054 -389.63054 -2.9918558e-08 -2.950577e-08 -3.3709263e-08 -2.6540642e-08 -389.63054 0 1723116 -389.63054 -389.63054 -2.3459515e-09 -3.9486087e-09 -5.5772626e-09 2.4880169e-09 -389.63054 0 Loop time of 0.352354 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 = -389.630520833 -389.630537918 -389.630537918 Force two-norm initial, final = 0.104142 1.18052e-11 Force max component initial, final = 0.0839323 6.62012e-12 Final line search alpha, max atom move = 1 6.62012e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30426 | 0.30426 | 0.30426 | 0.0 | 86.35 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.51 Comm | 0.01072 | 0.01072 | 0.01072 | 0.0 | 3.04 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.13 Other | | 0.03499 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1723116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723116 -389.6206 -389.6206 28.854503 -51.380145 75.557814 62.38584 -389.6206 0 1723200 -389.62066 -389.62066 -0.45836387 -0.55254821 -0.25690774 -0.56563565 -389.62066 0 1723300 -389.62066 -389.62066 -0.0016398189 -0.006492323 0.015881552 -0.014308686 -389.62066 0 1723327 -389.62066 -389.62066 -0.0069182249 -0.011737582 -0.0072457097 -0.0017713827 -389.62066 0 Loop time of 0.130156 on 1 procs for 211 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 = -389.620604435 -389.620659121 -389.620659121 Force two-norm initial, final = 0.133156 1.78456e-05 Force max component initial, final = 0.0896949 1.39356e-05 Final line search alpha, max atom move = 1 1.39356e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10973 | 0.10973 | 0.10973 | 0.0 | 84.31 Neigh | 0.0036068 | 0.0036068 | 0.0036068 | 0.0 | 2.77 Comm | 0.0041046 | 0.0041046 | 0.0041046 | 0.0 | 3.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.13 Other | | 0.01251 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 1723327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723327 -389.59448 -389.59448 53.775197 -85.206317 80.869349 165.66256 -389.59448 0 1723400 -389.59475 -389.59475 0.63355273 2.7642916 0.057752476 -0.92138585 -389.59475 0 1723500 -389.59475 -389.59475 -0.22051641 -0.27960774 -0.20823413 -0.17370737 -389.59475 0 1723600 -389.59475 -389.59475 0.0070408757 -0.2340118 0.030945389 0.22418904 -389.59475 0 1723670 -389.59475 -389.59475 0.00050011189 -0.011827621 -0.02982352 0.043151477 -389.59475 0 Loop time of 0.208903 on 1 procs for 343 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594481194 -389.594752508 -389.594752508 Force two-norm initial, final = 0.24605 8.19629e-05 Force max component initial, final = 0.196666 5.1222e-05 Final line search alpha, max atom move = 1 5.1222e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17602 | 0.17602 | 0.17602 | 0.0 | 84.26 Neigh | 0.0064821 | 0.0064821 | 0.0064821 | 0.0 | 3.10 Comm | 0.0065708 | 0.0065708 | 0.0065708 | 0.0 | 3.15 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.11 Other | | 0.01954 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1723670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723670 -389.55908 -389.55908 40.548379 -146.42381 55.625058 212.44389 -389.55908 0 1723700 -389.55945 -389.55945 -1.3400078 7.3223386 -5.9741472 -5.3682148 -389.55945 0 1723800 -389.55947 -389.55947 -0.30909714 -1.1022732 2.2047821 -2.0298003 -389.55947 0 1723900 -389.55947 -389.55947 0.69823697 0.79030586 0.80272836 0.5016767 -389.55947 0 1724000 -389.55947 -389.55947 0.42765294 0.5737944 0.39227727 0.31688715 -389.55947 0 1724100 -389.55947 -389.55947 0.064082204 -0.037660073 0.16157152 0.068335166 -389.55947 0 1724200 -389.55947 -389.55947 0.22532628 0.3568538 0.11211947 0.20700555 -389.55947 0 1724300 -389.55947 -389.55947 0.12491959 0.27467384 -0.014378 0.11446294 -389.55947 0 1724400 -389.55947 -389.55947 -0.020585086 -0.020672418 -0.033132878 -0.0079499614 -389.55947 0 1724500 -389.55947 -389.55947 -3.4466982e-06 1.7775852e-06 1.1054617e-06 -1.3223142e-05 -389.55947 0 1724600 -389.55947 -389.55947 -2.7907174e-06 -3.9994558e-06 -2.1489182e-06 -2.2237782e-06 -389.55947 0 1724700 -389.55947 -389.55947 2.6124449e-08 1.3324219e-09 4.0083151e-08 3.6957773e-08 -389.55947 0 1724775 -389.55947 -389.55947 -2.0816751e-09 -1.4792873e-09 -1.2947318e-09 -3.4710063e-09 -389.55947 0 Loop time of 0.654541 on 1 procs for 1105 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559075988 -389.559469646 -389.559469646 Force two-norm initial, final = 0.318449 6.31183e-12 Force max component initial, final = 0.252219 4.12009e-12 Final line search alpha, max atom move = 1 4.12009e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56329 | 0.56329 | 0.56329 | 0.0 | 86.06 Neigh | 0.0078716 | 0.0078716 | 0.0078716 | 0.0 | 1.20 Comm | 0.019816 | 0.019816 | 0.019816 | 0.0 | 3.03 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.13 Other | | 0.06251 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1724775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724775 -389.58736 -389.58736 -67.434893 -2.9469948 -4.8205324 -194.53715 -389.58736 0 1724800 -389.58774 -389.58774 15.413318 12.639125 23.486585 10.114244 -389.58774 0 1724900 -389.58779 -389.58779 -0.12821167 -0.065009637 -0.24972951 -0.069895851 -389.58779 0 1725000 -389.58779 -389.58779 -0.16890378 0.12106718 -0.28283377 -0.34494474 -389.58779 0 1725100 -389.58779 -389.58779 -0.24102025 -0.34172333 -0.19579276 -0.18554467 -389.58779 0 1725200 -389.58779 -389.58779 -0.038162958 -0.028892246 -0.067838121 -0.017758505 -389.58779 0 1725300 -389.58779 -389.58779 -0.0099113368 -0.0129483 -0.0066823035 -0.010103407 -389.58779 0 1725400 -389.58779 -389.58779 -0.0011335499 -0.0012618825 -0.0011226488 -0.0010161186 -389.58779 0 1725500 -389.58779 -389.58779 0.0010653374 0.0010950476 0.0010666402 0.0010343243 -389.58779 0 1725600 -389.58779 -389.58779 -1.818427e-07 -1.2415324e-07 -3.2584444e-07 -9.5530425e-08 -389.58779 0 1725666 -389.58779 -389.58779 -3.87431e-09 -4.0459564e-09 2.6327651e-10 -7.84025e-09 -389.58779 0 Loop time of 0.535014 on 1 procs for 891 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 = -389.58735777 -389.587787079 -389.587787079 Force two-norm initial, final = 0.239363 2.27016e-11 Force max component initial, final = 0.230971 9.30964e-12 Final line search alpha, max atom move = 1 9.30964e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45201 | 0.45201 | 0.45201 | 0.0 | 84.49 Neigh | 0.015468 | 0.015468 | 0.015468 | 0.0 | 2.89 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 3.11 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.13 Other | | 0.05004 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1725666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725666 -389.55277 -389.55277 -10.772458 -228.62227 26.135854 170.16904 -389.55277 0 1725700 -389.55299 -389.55299 -10.314276 -19.933446 4.8334047 -15.842787 -389.55299 0 1725800 -389.553 -389.553 -0.98284503 -0.68095838 -2.1648776 -0.10269912 -389.553 0 1725900 -389.553 -389.553 -0.054470822 -0.12070481 0.070910246 -0.11361791 -389.553 0 1726000 -389.553 -389.553 -0.093620848 -0.10383907 -0.085252409 -0.091771068 -389.553 0 1726100 -389.553 -389.553 -0.0069678227 -0.0064751321 -0.0068991381 -0.007529198 -389.553 0 1726115 -389.553 -389.553 0.0051408284 0.0181695 0.020163628 -0.022910643 -389.553 0 Loop time of 0.271639 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.552772612 -389.553002284 -389.553002284 Force two-norm initial, final = 0.341454 4.23261e-05 Force max component initial, final = 0.271415 2.71922e-05 Final line search alpha, max atom move = 1 2.71922e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23179 | 0.23179 | 0.23179 | 0.0 | 85.33 Neigh | 0.0053062 | 0.0053062 | 0.0053062 | 0.0 | 1.95 Comm | 0.0085144 | 0.0085144 | 0.0085144 | 0.0 | 3.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.13 Other | | 0.02555 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1726115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726115 -389.51705 -389.51705 -44.182693 -224.2321 -30.664508 122.34853 -389.51705 0 1726200 -389.5172 -389.5172 -0.634136 -0.51334307 -1.2151658 -0.17389918 -389.5172 0 1726300 -389.5172 -389.5172 -0.11739367 -0.12971849 -0.078144356 -0.14431817 -389.5172 0 1726400 -389.5172 -389.5172 0.0042588712 0.0040947476 0.0050253755 0.0036564904 -389.5172 0 1726500 -389.5172 -389.5172 -2.8769103e-07 -1.2295908e-06 4.3034418e-07 -6.3826427e-08 -389.5172 0 1726569 -389.5172 -389.5172 6.7831091e-07 5.5431861e-07 7.19286e-07 7.6132814e-07 -389.5172 0 Loop time of 0.273496 on 1 procs for 454 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 = -389.517047966 -389.517204216 -389.517204216 Force two-norm initial, final = 0.306494 5.21778e-09 Force max component initial, final = 0.266201 9.86041e-10 Final line search alpha, max atom move = 1 9.86041e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23076 | 0.23076 | 0.23076 | 0.0 | 84.38 Neigh | 0.0083144 | 0.0083144 | 0.0083144 | 0.0 | 3.04 Comm | 0.0085058 | 0.0085058 | 0.0085058 | 0.0 | 3.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.12 Other | | 0.02552 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1726569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726569 -389.48357 -389.48357 -21.921998 -90.797588 -61.669457 86.70105 -389.48357 0 1726600 -389.48365 -389.48365 0.96330515 -3.1033307 2.5702288 3.4230172 -389.48365 0 1726700 -389.48366 -389.48366 0.11608582 -0.031336608 0.61787691 -0.23828283 -389.48366 0 1726752 -389.48366 -389.48366 0.040013528 0.043604944 0.039012154 0.037423484 -389.48366 0 Loop time of 0.114836 on 1 procs for 183 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 = -389.483571212 -389.48365847 -389.48365847 Force two-norm initial, final = 0.167973 9.88557e-05 Force max component initial, final = 0.107789 5.17683e-05 Final line search alpha, max atom move = 1 5.17683e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091978 | 0.091978 | 0.091978 | 0.0 | 80.09 Neigh | 0.008811 | 0.008811 | 0.008811 | 0.0 | 7.67 Comm | 0.0037656 | 0.0037656 | 0.0037656 | 0.0 | 3.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.13 Other | | 0.0101 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726752 -389.45748 -389.45748 75.885351 134.04064 -44.488949 138.10436 -389.45748 0 1726800 -389.45766 -389.45766 -1.6104494 -10.600914 -2.9357286 8.7052948 -389.45766 0 1726900 -389.45767 -389.45767 0.0959353 0.05576722 0.11790699 0.11413169 -389.45767 0 1727000 -389.45767 -389.45767 0.0041189526 0.0058104994 -0.00016738105 0.0067137393 -389.45767 0 1727100 -389.45767 -389.45767 0.00018602403 -0.0001256805 6.0761626e-05 0.00062299097 -389.45767 0 1727200 -389.45767 -389.45767 -2.9906745e-05 -2.6641805e-05 -2.397577e-06 -6.0680852e-05 -389.45767 0 1727300 -389.45767 -389.45767 -3.9079933e-08 -3.0972295e-08 -7.580662e-08 -1.0460882e-08 -389.45767 0 1727346 -389.45767 -389.45767 -1.8976773e-09 -3.750993e-09 -2.8918252e-09 9.4978642e-10 -389.45767 0 Loop time of 0.351296 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457481082 -389.457668376 -389.457668376 Force two-norm initial, final = 0.237044 8.4327e-12 Force max component initial, final = 0.163946 4.45263e-12 Final line search alpha, max atom move = 1 4.45263e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29932 | 0.29932 | 0.29932 | 0.0 | 85.20 Neigh | 0.0068476 | 0.0068476 | 0.0068476 | 0.0 | 1.95 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 3.08 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.03375 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727346 -389.44126 -389.44126 64.466531 107.99733 -40.073411 125.47568 -389.44126 0 1727400 -389.44137 -389.44137 3.2966162 1.783117 3.62555 4.4811815 -389.44137 0 1727500 -389.44137 -389.44137 -0.066650478 -0.069520079 -0.021280419 -0.10915094 -389.44137 0 1727600 -389.44137 -389.44137 0.0009070084 -0.0028867747 -0.0017737987 0.0073815986 -389.44137 0 1727700 -389.44137 -389.44137 -0.0065169102 -0.01056382 -0.0032103931 -0.0057765175 -389.44137 0 1727731 -389.44137 -389.44137 -0.0001337317 0.00041099858 5.1585365e-05 -0.00086377905 -389.44137 0 Loop time of 0.23148 on 1 procs for 385 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441260124 -389.44137325 -389.44137325 Force two-norm initial, final = 0.203479 4.77179e-06 Force max component initial, final = 0.148972 1.10832e-06 Final line search alpha, max atom move = 1 1.10832e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19329 | 0.19329 | 0.19329 | 0.0 | 83.50 Neigh | 0.0090582 | 0.0090582 | 0.0090582 | 0.0 | 3.91 Comm | 0.0073519 | 0.0073519 | 0.0073519 | 0.0 | 3.18 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.13 Other | | 0.02143 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727731 -389.42722 -389.42722 22.414439 -20.658925 -19.272041 107.17428 -389.42722 0 1727800 -389.42728 -389.42728 -1.0439085 -1.9917885 1.6008565 -2.7407935 -389.42728 0 1727900 -389.42728 -389.42728 0.14280964 0.063789053 0.13688598 0.22775389 -389.42728 0 1728000 -389.42728 -389.42728 0.25292738 -0.12551049 0.50119608 0.38309656 -389.42728 0 1728100 -389.42728 -389.42728 0.14920498 0.33954634 0.004743281 0.10332532 -389.42728 0 1728200 -389.42728 -389.42728 -0.0084665912 -0.019048012 0.014651294 -0.021003056 -389.42728 0 1728300 -389.42728 -389.42728 -0.017953231 -0.020349137 -0.014908958 -0.018601599 -389.42728 0 1728400 -389.42728 -389.42728 -0.0078788581 -0.0075581849 -0.0084973434 -0.0075810461 -389.42728 0 1728500 -389.42728 -389.42728 -1.9260767e-05 -0.00012075671 -9.0606734e-05 0.00015358114 -389.42728 0 1728600 -389.42728 -389.42728 -7.8520529e-08 -8.1475683e-07 -6.3682686e-07 1.2160221e-06 -389.42728 0 1728700 -389.42728 -389.42728 2.1890315e-09 -2.7046831e-08 1.7169038e-08 1.6444888e-08 -389.42728 0 1728800 -389.42728 -389.42728 -1.4968244e-09 -5.0440153e-09 -3.0675175e-09 3.6210596e-09 -389.42728 0 1728893 -389.42728 -389.42728 -6.4158607e-09 -8.417058e-09 -1.3095346e-09 -9.5209895e-09 -389.42728 0 Loop time of 0.707811 on 1 procs for 1162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427215401 -389.42727842 -389.42727842 Force two-norm initial, final = 0.132304 1.73328e-11 Force max component initial, final = 0.127255 1.13038e-11 Final line search alpha, max atom move = 1 1.13038e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60449 | 0.60449 | 0.60449 | 0.0 | 85.40 Neigh | 0.012812 | 0.012812 | 0.012812 | 0.0 | 1.81 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 3.08 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.13 Other | | 0.06762 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1728893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728893 -389.41438 -389.41438 25.55772 -47.286846 10.900064 113.05994 -389.41438 0 1728900 -389.41442 -389.41442 -4.0669617 -24.179915 -9.7968639 21.775893 -389.41442 0 1729000 -389.41445 -389.41445 -3.6077071 -2.5885229 -3.167254 -5.0673444 -389.41445 0 1729100 -389.41445 -389.41445 -0.0036782901 -0.01209891 0.021677242 -0.020613202 -389.41445 0 1729200 -389.41445 -389.41445 0.0016344948 0.01458018 0.00029180608 -0.009968502 -389.41445 0 1729237 -389.41445 -389.41445 -0.053320233 -0.042912597 -0.064967053 -0.052081048 -389.41445 0 Loop time of 0.210296 on 1 procs for 344 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 = -389.414382822 -389.414451394 -389.414451394 Force two-norm initial, final = 0.146729 0.000112145 Force max component initial, final = 0.134248 7.71472e-05 Final line search alpha, max atom move = 1 7.71472e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17506 | 0.17506 | 0.17506 | 0.0 | 83.25 Neigh | 0.0090177 | 0.0090177 | 0.0090177 | 0.0 | 4.29 Comm | 0.0066307 | 0.0066307 | 0.0066307 | 0.0 | 3.15 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.12 Other | | 0.01923 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1729237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729237 -389.41013 -389.41013 -38.419165 -199.97934 13.093951 71.62789 -389.41013 0 1729300 -389.4102 -389.4102 2.7756865 1.0463656 4.8574478 2.4232461 -389.4102 0 1729400 -389.4102 -389.4102 1.2610852 1.4982208 2.2768525 0.0081824493 -389.4102 0 1729500 -389.4102 -389.4102 0.54428876 0.53942024 0.20917335 0.88427268 -389.4102 0 1729600 -389.4102 -389.4102 -0.31093453 -1.059126 0.094281017 0.032041424 -389.4102 0 1729700 -389.4102 -389.4102 -0.0079481062 -0.017296312 -0.027506318 0.020958312 -389.4102 0 1729800 -389.4102 -389.4102 -0.034649817 -0.0035550252 0.021493263 -0.12188769 -389.4102 0 1729900 -389.4102 -389.4102 0.029761097 0.054668908 0.029567537 0.0050468469 -389.4102 0 1730000 -389.4102 -389.4102 -0.0048447146 -0.0048221509 -0.0051333023 -0.0045786908 -389.4102 0 1730100 -389.4102 -389.4102 0.00026753446 0.00026888991 0.00025339324 0.00028032023 -389.4102 0 1730200 -389.4102 -389.4102 1.4016062e-08 1.1717995e-07 2.8617986e-07 -3.6131162e-07 -389.4102 0 1730300 -389.4102 -389.4102 -3.6144483e-10 6.4784685e-09 5.1190993e-09 -1.2681902e-08 -389.4102 0 1730394 -389.4102 -389.4102 -2.7886254e-09 9.043035e-09 -5.3430073e-09 -1.2065904e-08 -389.4102 0 Loop time of 0.686324 on 1 procs for 1157 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410133674 -389.410204331 -389.410204331 Force two-norm initial, final = 0.253386 2.31884e-11 Force max component initial, final = 0.237467 1.43251e-11 Final line search alpha, max atom move = 1 1.43251e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59539 | 0.59539 | 0.59539 | 0.0 | 86.75 Neigh | 0.0040977 | 0.0040977 | 0.0040977 | 0.0 | 0.60 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 2.97 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.14 Other | | 0.0653 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1730394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730394 -389.41487 -389.41487 54.220553 13.503219 30.842823 118.31562 -389.41487 0 1730400 -389.4149 -389.4149 -31.36939 -46.497204 -40.362605 -7.2483618 -389.4149 0 1730500 -389.41494 -389.41494 -0.77704708 -0.29415891 0.24785575 -2.2848381 -389.41494 0 1730600 -389.41494 -389.41494 -0.070980064 -0.3083828 -0.097285888 0.19272849 -389.41494 0 1730681 -389.41494 -389.41494 0.010337911 0.03179035 0.0062131035 -0.0069897201 -389.41494 0 Loop time of 0.183349 on 1 procs for 287 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 = -389.414868339 -389.414940181 -389.414940181 Force two-norm initial, final = 0.146978 4.07148e-05 Force max component initial, final = 0.140489 3.77521e-05 Final line search alpha, max atom move = 1 3.77521e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14894 | 0.14894 | 0.14894 | 0.0 | 81.23 Neigh | 0.011798 | 0.011798 | 0.011798 | 0.0 | 6.43 Comm | 0.0059161 | 0.0059161 | 0.0059161 | 0.0 | 3.23 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.12 Other | | 0.01644 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1730681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730681 -389.42402 -389.42402 131.48519 178.12762 35.197888 181.13007 -389.42402 0 1730700 -389.42416 -389.42416 5.1623766 5.7145785 4.6339058 5.1386456 -389.42416 0 1730800 -389.42421 -389.42421 0.31060959 -0.19759062 1.9715583 -0.84213894 -389.42421 0 1730900 -389.42421 -389.42421 0.13587161 0.12004449 -0.010190493 0.29776083 -389.42421 0 1731000 -389.42421 -389.42421 0.037222413 0.033190018 0.040870193 0.037607028 -389.42421 0 1731100 -389.42421 -389.42421 0.0026309268 0.00084035653 0.0015425324 0.0055098914 -389.42421 0 1731144 -389.42421 -389.42421 0.00027297176 -0.00023726706 -0.00025725486 0.0013134372 -389.42421 0 Loop time of 0.277883 on 1 procs for 463 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 = -389.424015543 -389.42421165 -389.42421165 Force two-norm initial, final = 0.305349 3.19956e-06 Force max component initial, final = 0.215092 1.55976e-06 Final line search alpha, max atom move = 1 1.55976e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23437 | 0.23437 | 0.23437 | 0.0 | 84.34 Neigh | 0.0088508 | 0.0088508 | 0.0088508 | 0.0 | 3.19 Comm | 0.0085711 | 0.0085711 | 0.0085711 | 0.0 | 3.08 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.14 Other | | 0.02563 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1731144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731144 -389.43531 -389.43531 166.76445 219.24496 26.882609 254.16578 -389.43531 0 1731200 -389.43573 -389.43573 24.946835 9.6623949 2.4703529 62.707758 -389.43573 0 1731300 -389.43578 -389.43578 0.52478586 0.59776877 0.69517182 0.281417 -389.43578 0 1731400 -389.43578 -389.43578 -0.17949009 -0.53969972 0.1544185 -0.15318904 -389.43578 0 1731500 -389.43578 -389.43578 0.00010257806 0.0047533165 -0.0047751686 0.00032958625 -389.43578 0 1731600 -389.43578 -389.43578 2.1833924e-05 0.00012492535 -0.00020647388 0.0001470503 -389.43578 0 1731611 -389.43578 -389.43578 8.9885812e-05 0.00010527439 6.3896887e-05 0.00010048616 -389.43578 0 Loop time of 0.296033 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435314597 -389.435776065 -389.435776065 Force two-norm initial, final = 0.401302 1.99096e-07 Force max component initial, final = 0.301877 1.25048e-07 Final line search alpha, max atom move = 1 1.25048e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23992 | 0.23992 | 0.23992 | 0.0 | 81.04 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 6.64 Comm | 0.0096302 | 0.0096302 | 0.0096302 | 0.0 | 3.25 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.02637 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 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 : 1731611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731611 -389.44777 -389.44777 156.97117 148.46713 17.485314 304.96107 -389.44777 0 1731700 -389.44844 -389.44844 -10.757574 -6.0030107 -11.173262 -15.09645 -389.44844 0 1731800 -389.44846 -389.44846 -0.14599217 -0.16536326 -0.11619289 -0.15642035 -389.44846 0 1731900 -389.44846 -389.44846 -0.23263679 -0.16464841 -0.30102626 -0.23223571 -389.44846 0 1732000 -389.44846 -389.44846 0.21088495 0.22816698 0.19495443 0.20953343 -389.44846 0 1732100 -389.44846 -389.44846 0.056113454 0.11210977 0.02304054 0.033190057 -389.44846 0 1732200 -389.44846 -389.44846 0.03548067 0.043191607 0.042665143 0.02058526 -389.44846 0 1732300 -389.44846 -389.44846 0.034593085 0.030880428 0.026429707 0.046469119 -389.44846 0 1732400 -389.44846 -389.44846 0.0079929453 0.0045602533 -0.00075586046 0.020174443 -389.44846 0 1732463 -389.44846 -389.44846 0.0014867683 0.0016072477 0.0014875271 0.00136553 -389.44846 0 Loop time of 0.522296 on 1 procs for 852 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 = -389.447770085 -389.448460084 -389.448460084 Force two-norm initial, final = 0.405148 3.11805e-06 Force max component initial, final = 0.362303 1.90991e-06 Final line search alpha, max atom move = 1 1.90991e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43074 | 0.43074 | 0.43074 | 0.0 | 82.47 Neigh | 0.026921 | 0.026921 | 0.026921 | 0.0 | 5.15 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 3.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.13 Other | | 0.04716 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 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 : 1732463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732463 -389.45912 -389.45912 162.5804 94.337645 25.902698 367.50086 -389.45912 0 1732500 -389.46009 -389.46009 -13.893687 -20.945081 -22.681979 1.945998 -389.46009 0 1732600 -389.46036 -389.46036 -3.3527105 -0.3402505 -6.6754984 -3.0423826 -389.46036 0 1732700 -389.46036 -389.46036 2.1846856 2.6816163 2.5944435 1.2779971 -389.46036 0 1732800 -389.46036 -389.46036 0.27858552 0.10141251 0.092877872 0.64146616 -389.46036 0 1732900 -389.46036 -389.46036 0.25862294 0.29402528 0.47450206 0.0073414705 -389.46036 0 1733000 -389.46036 -389.46036 0.15774925 0.14255548 0.36344382 -0.032751558 -389.46036 0 1733100 -389.46036 -389.46036 0.13849179 0.28932094 0.18109356 -0.054939122 -389.46036 0 1733200 -389.46036 -389.46036 -0.00017641022 -1.3586607e-05 -0.0010848099 0.00056916587 -389.46036 0 1733300 -389.46036 -389.46036 0.0015784073 0.0014753012 0.0017725814 0.0014873392 -389.46036 0 1733340 -389.46036 -389.46036 -6.5568009e-06 0.00018642635 -2.2757576e-05 -0.00018333918 -389.46036 0 Loop time of 0.561859 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459124351 -389.460361132 -389.460361132 Force two-norm initial, final = 0.453934 3.90721e-07 Force max component initial, final = 0.436731 2.21636e-07 Final line search alpha, max atom move = 1 2.21636e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45816 | 0.45816 | 0.45816 | 0.0 | 81.54 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 5.90 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 3.24 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.05154 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1733340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733340 -389.46581 -389.46581 25.575551 -6.9009017 22.296441 61.331113 -389.46581 0 1733400 -389.46584 -389.46584 -0.66666074 2.1495642 -3.069756 -1.0797905 -389.46584 0 1733500 -389.46584 -389.46584 0.0036626206 -0.011407025 -0.038201673 0.06059656 -389.46584 0 1733600 -389.46584 -389.46584 -0.004895939 -0.0046613296 -0.0051462946 -0.0048801928 -389.46584 0 1733700 -389.46584 -389.46584 -1.0533234e-06 6.224016e-06 -5.676294e-06 -3.7076921e-06 -389.46584 0 1733710 -389.46584 -389.46584 -5.432028e-05 -9.637511e-05 -7.5175121e-05 8.5893912e-06 -389.46584 0 Loop time of 0.224514 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465809881 -389.465841865 -389.465841865 Force two-norm initial, final = 0.0784259 2.49884e-07 Force max component initial, final = 0.0729112 1.14585e-07 Final line search alpha, max atom move = 1 1.14585e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19121 | 0.19121 | 0.19121 | 0.0 | 85.17 Neigh | 0.0050552 | 0.0050552 | 0.0050552 | 0.0 | 2.25 Comm | 0.0069816 | 0.0069816 | 0.0069816 | 0.0 | 3.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.13 Other | | 0.02089 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 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 : 1733710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733710 -389.45891 -389.45891 -113.50105 -91.617551 10.168497 -259.05409 -389.45891 0 1733800 -389.45949 -389.45949 -11.574496 -12.152488 -13.472744 -9.0982555 -389.45949 0 1733900 -389.4595 -389.4595 -0.28485766 -0.10432115 -0.25336424 -0.49688759 -389.4595 0 1734000 -389.4595 -389.4595 0.11829818 0.091955421 0.070957178 0.19198195 -389.4595 0 1734100 -389.4595 -389.4595 -0.00041609244 -0.011712762 0.0036343952 0.0068300894 -389.4595 0 1734200 -389.4595 -389.4595 0.00010685081 0.00098892673 -0.00096405527 0.00029568097 -389.4595 0 1734300 -389.4595 -389.4595 1.8981295e-05 -0.00029694862 2.4769036e-05 0.00032912347 -389.4595 0 1734400 -389.4595 -389.4595 -2.8480507e-08 -6.9694588e-07 -2.9683588e-06 3.5798632e-06 -389.4595 0 1734500 -389.4595 -389.4595 -9.1500615e-09 -8.6510511e-09 -1.5044444e-08 -3.7546892e-09 -389.4595 0 1734600 -389.4595 -389.4595 8.6995662e-10 1.3579721e-09 1.2221121e-09 2.9785684e-11 -389.4595 0 1734638 -389.4595 -389.4595 -9.0568348e-10 -5.1231464e-09 6.4362531e-09 -4.0301572e-09 -389.4595 0 Loop time of 0.576452 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458907413 -389.459504714 -389.459504714 Force two-norm initial, final = 0.32826 1.26376e-11 Force max component initial, final = 0.307987 7.64884e-12 Final line search alpha, max atom move = 1 7.64884e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48131 | 0.48131 | 0.48131 | 0.0 | 83.49 Neigh | 0.022923 | 0.022923 | 0.022923 | 0.0 | 3.98 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 3.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.12 Other | | 0.05318 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734638 -389.43641 -389.43641 -150.81063 -126.90106 -2.6670975 -322.86372 -389.43641 0 1734700 -389.43704 -389.43704 24.330892 8.9971318 40.232041 23.763504 -389.43704 0 1734800 -389.43712 -389.43712 -0.0077573323 -0.36783361 0.23307639 0.11148522 -389.43712 0 1734900 -389.43713 -389.43713 -0.080934394 -0.052874151 -0.08492109 -0.10500794 -389.43713 0 1735000 -389.43713 -389.43713 0.02090212 0.022473577 0.020799037 0.019433747 -389.43713 0 1735098 -389.43713 -389.43713 -8.5546472e-05 -8.5561808e-05 -0.00011452531 -5.6552296e-05 -389.43713 0 Loop time of 0.302565 on 1 procs for 460 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 = -389.436407069 -389.43712635 -389.43712635 Force two-norm initial, final = 0.414063 1.83411e-07 Force max component initial, final = 0.383745 1.36063e-07 Final line search alpha, max atom move = 1 1.36063e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24248 | 0.24248 | 0.24248 | 0.0 | 80.14 Neigh | 0.022828 | 0.022828 | 0.022828 | 0.0 | 7.54 Comm | 0.0099289 | 0.0099289 | 0.0099289 | 0.0 | 3.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.12 Other | | 0.0269 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14375 Ave neighs/atom = 123.922 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 : 1735098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735098 -389.3913 -389.3913 -68.38997 -121.32338 -4.1036546 -79.742878 -389.3913 0 1735100 -389.39131 -389.39131 -17.184129 10.257964 -54.570222 -7.2401291 -389.39131 0 1735200 -389.39154 -389.39154 3.5093456 2.3683321 4.0536647 4.1060401 -389.39154 0 1735300 -389.39154 -389.39154 0.00069966608 -0.29128828 0.18609772 0.10728955 -389.39154 0 1735400 -389.39154 -389.39154 -0.00015353832 -0.00056612607 0.0012079064 -0.0011023953 -389.39154 0 1735500 -389.39154 -389.39154 -2.0073858e-05 -5.95194e-06 -3.7011801e-05 -1.7257834e-05 -389.39154 0 1735600 -389.39154 -389.39154 2.2982221e-08 -2.8378575e-08 1.7208194e-08 8.0117043e-08 -389.39154 0 1735654 -389.39154 -389.39154 2.8586692e-08 2.6225159e-08 2.7132111e-08 3.2402807e-08 -389.39154 0 Loop time of 0.327722 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391296956 -389.39154205 -389.39154205 Force two-norm initial, final = 0.183234 6.34136e-11 Force max component initial, final = 0.144159 3.85006e-11 Final line search alpha, max atom move = 1 3.85006e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28454 | 0.28454 | 0.28454 | 0.0 | 86.82 Neigh | 0.0023038 | 0.0023038 | 0.0023038 | 0.0 | 0.70 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.13 Other | | 0.03071 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735654 -389.31653 -389.31653 74.236564 -43.157751 -6.280515 272.14796 -389.31653 0 1735700 -389.31843 -389.31843 8.2551291 43.186808 -2.7425068 -15.678914 -389.31843 0 1735800 -389.3185 -389.3185 -1.4834891 -4.4706368 0.38737886 -0.36720952 -389.3185 0 1735900 -389.3185 -389.3185 0.00055115967 0.0012279003 0.0085426074 -0.0081170288 -389.3185 0 1736000 -389.3185 -389.3185 0.1614708 0.27830351 0.10586914 0.10023975 -389.3185 0 1736100 -389.3185 -389.3185 -0.0020725139 0.021267003 0.0086624059 -0.036146951 -389.3185 0 1736200 -389.3185 -389.3185 -0.0041987352 -0.0065587084 -0.005395892 -0.00064160508 -389.3185 0 1736300 -389.3185 -389.3185 -0.00029201889 0.0016082634 -0.0010404326 -0.0014438874 -389.3185 0 1736400 -389.3185 -389.3185 -0.00038475343 -0.00027705353 -0.00029454513 -0.00058266161 -389.3185 0 1736500 -389.3185 -389.3185 -1.9765929e-05 -4.0354522e-06 4.4238014e-05 -9.950035e-05 -389.3185 0 1736600 -389.3185 -389.3185 -4.1414113e-07 -6.1568192e-07 -3.9661686e-07 -2.301246e-07 -389.3185 0 1736615 -389.3185 -389.3185 4.6588414e-08 4.5855598e-08 4.9879419e-08 4.4030224e-08 -389.3185 0 Loop time of 0.583076 on 1 procs for 961 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316528407 -389.318502118 -389.318502118 Force two-norm initial, final = 0.365391 1.13634e-10 Force max component initial, final = 0.323345 5.92678e-11 Final line search alpha, max atom move = 1 5.92678e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49324 | 0.49324 | 0.49324 | 0.0 | 84.59 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 3.06 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 3.05 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.13 Other | | 0.05326 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1736615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736615 -389.21857 -389.21857 207.62899 51.588749 25.306437 545.99177 -389.21857 0 1736700 -389.22337 -389.22337 8.7934584 -8.2720064 18.600608 16.051774 -389.22337 0 1736800 -389.22345 -389.22345 0.24201178 -0.39735851 0.23710897 0.88628488 -389.22345 0 1736900 -389.22345 -389.22345 0.5289705 0.46702466 0.35996565 0.7599212 -389.22345 0 1737000 -389.22345 -389.22345 -0.0036752665 0.0045238344 0.0012628533 -0.016812487 -389.22345 0 1737100 -389.22345 -389.22345 -0.00067260242 -0.0082024788 0.011376436 -0.0051917641 -389.22345 0 1737200 -389.22345 -389.22345 -9.8637397e-05 -0.0013970515 0.0013211849 -0.00022004563 -389.22345 0 1737266 -389.22345 -389.22345 1.0311255e-06 1.0588807e-05 -2.444398e-06 -5.0510323e-06 -389.22345 0 Loop time of 0.413838 on 1 procs for 651 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 = -389.21856994 -389.223449339 -389.223449339 Force two-norm initial, final = 0.696552 5.70754e-08 Force max component initial, final = 0.648798 1.32954e-08 Final line search alpha, max atom move = 1 1.32954e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33419 | 0.33419 | 0.33419 | 0.0 | 80.75 Neigh | 0.029153 | 0.029153 | 0.029153 | 0.0 | 7.04 Comm | 0.013382 | 0.013382 | 0.013382 | 0.0 | 3.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.13 Other | | 0.03647 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1737266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737266 -389.10921 -389.10921 324.67204 177.66871 77.285272 719.06214 -389.10921 0 1737300 -389.11571 -389.11571 27.695674 128.70308 -42.10936 -3.5066977 -389.11571 0 1737400 -389.11593 -389.11593 -0.55229951 -2.8244338 -3.1128191 4.2803544 -389.11593 0 1737500 -389.11594 -389.11594 -0.67975535 -0.13553399 -1.3714376 -0.5322945 -389.11594 0 1737600 -389.11594 -389.11594 -0.31836043 -0.10413946 -0.094056568 -0.75688526 -389.11594 0 1737700 -389.11594 -389.11594 0.065794019 0.0629842 0.071937011 0.062460847 -389.11594 0 1737800 -389.11594 -389.11594 -0.014555299 -0.017401622 -0.009900973 -0.016363301 -389.11594 0 1737900 -389.11594 -389.11594 1.5292258e-06 8.5840001e-07 -1.2223533e-06 4.9516306e-06 -389.11594 0 1737902 -389.11594 -389.11594 -0.00014901874 -0.00016055642 -0.00012998478 -0.00015651504 -389.11594 0 Loop time of 0.424067 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109209224 -389.11594255 -389.11594255 Force two-norm initial, final = 0.934189 3.08521e-07 Force max component initial, final = 0.854766 1.90959e-07 Final line search alpha, max atom move = 1 1.90959e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3335 | 0.3335 | 0.3335 | 0.0 | 78.64 Neigh | 0.038931 | 0.038931 | 0.038931 | 0.0 | 9.18 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 3.33 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.11 Other | | 0.03688 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737902 -388.99641 -388.99641 413.79278 298.76146 123.16096 819.45591 -388.99641 0 1738000 -389.00489 -389.00489 1.7131124 11.494725 -6.7653179 0.40993028 -389.00489 0 1738100 -389.00493 -389.00493 0.32673468 0.61373614 0.082644226 0.28382368 -389.00493 0 1738200 -389.00493 -389.00493 0.28085084 0.29787573 0.54908309 -0.0044062997 -389.00493 0 1738300 -389.00494 -389.00494 0.13405659 0.15560427 0.28575049 -0.039185003 -389.00494 0 1738400 -389.00494 -389.00494 -0.058465374 -0.060315882 -0.071175498 -0.043904743 -389.00494 0 1738500 -389.00494 -389.00494 0.0026345683 0.0065491794 0.0032173366 -0.0018628111 -389.00494 0 1738600 -389.00494 -389.00494 0.0017770593 0.0017916496 -0.0011867867 0.004726315 -389.00494 0 1738700 -389.00494 -389.00494 0.00053861918 0.00056517062 0.00045407032 0.0005966166 -389.00494 0 1738743 -389.00494 -389.00494 -1.204289e-05 -1.231135e-05 -1.1187149e-05 -1.2630172e-05 -389.00494 0 Loop time of 0.521643 on 1 procs for 841 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 = -388.996408047 -389.00493512 -389.00493512 Force two-norm initial, final = 1.09948 2.65202e-08 Force max component initial, final = 0.974529 1.50211e-08 Final line search alpha, max atom move = 1 1.50211e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43787 | 0.43787 | 0.43787 | 0.0 | 83.94 Neigh | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.41 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 3.15 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.04879 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14334 ave 14334 max 14334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14334 Ave neighs/atom = 123.569 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 : 1738743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738743 -388.88595 -388.88595 440.64523 322.55753 121.18417 878.19397 -388.88595 0 1738800 -388.89548 -388.89548 -28.783963 -61.808284 -6.9455341 -17.59807 -388.89548 0 1738900 -388.89567 -388.89567 -6.3500182 -15.482201 -7.0657337 3.4978801 -388.89567 0 1739000 -388.89567 -388.89567 -1.1970073 -2.091103 -0.11178976 -1.3881293 -388.89567 0 1739100 -388.89567 -388.89567 -0.006385734 0.018100893 0.019433381 -0.056691477 -388.89567 0 1739200 -388.89567 -388.89567 0.002940167 0.001015865 0.012998853 -0.0051942171 -388.89567 0 1739210 -388.89567 -388.89567 -0.0011472235 0.011458042 -0.0011270355 -0.013772676 -388.89567 0 Loop time of 0.316526 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.885953579 -388.895670332 -388.895670332 Force two-norm initial, final = 1.17367 2.21622e-05 Force max component initial, final = 1.04496 1.63885e-05 Final line search alpha, max atom move = 1 1.63885e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2697 | 0.2697 | 0.2697 | 0.0 | 85.21 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 3.44 Comm | 0.0090752 | 0.0090752 | 0.0090752 | 0.0 | 2.87 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.11 Other | | 0.02642 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1739210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739210 -388.78208 -388.78208 412.64037 264.40703 102.57742 870.93667 -388.78208 0 1739300 -388.79214 -388.79214 -4.3216598 -31.01862 14.032646 4.0209947 -388.79214 0 1739400 -388.79227 -388.79227 -6.9550748 -12.325381 -1.9683766 -6.5714669 -388.79227 0 1739500 -388.79228 -388.79228 -1.6323023 -1.7801451 -1.7229152 -1.3938466 -388.79228 0 1739600 -388.79228 -388.79228 -0.22926318 -0.40672486 -0.55544469 0.27437999 -388.79228 0 1739700 -388.79228 -388.79228 0.0013578105 0.0059535537 -0.017600256 0.015720134 -388.79228 0 1739735 -388.79228 -388.79228 0.010386084 0.018731534 -0.0011996715 0.01362639 -388.79228 0 Loop time of 0.344567 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.782075675 -388.792278988 -388.792278988 Force two-norm initial, final = 1.13933 2.83077e-05 Force max component initial, final = 1.03697 2.23196e-05 Final line search alpha, max atom move = 1 2.23196e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27059 | 0.27059 | 0.27059 | 0.0 | 78.53 Neigh | 0.031387 | 0.031387 | 0.031387 | 0.0 | 9.11 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 3.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.12 Other | | 0.03033 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 1739735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739735 -388.69037 -388.69037 475.2601 374.95634 160.3023 890.52166 -388.69037 0 1739800 -388.70284 -388.70284 -115.48014 -23.480663 -239.60752 -83.352241 -388.70284 0 1739900 -388.70336 -388.70336 -0.24308288 2.0969607 -1.001255 -1.8249544 -388.70336 0 1740000 -388.70337 -388.70337 -3.4242642 -5.9492418 -5.5687675 1.2452166 -388.70337 0 1740100 -388.70337 -388.70337 -1.4168169 -1.5222498 -1.4512542 -1.2769466 -388.70337 0 1740200 -388.70337 -388.70337 -0.15395409 -0.015806985 -0.33637405 -0.10968124 -388.70337 0 1740300 -388.70337 -388.70337 -0.052830073 0.0021550854 -0.1125613 -0.048084002 -388.70337 0 1740400 -388.70337 -388.70337 -0.42091369 0.11581857 -0.85739576 -0.52116389 -388.70337 0 1740457 -388.70337 -388.70337 -0.10004772 -0.10762703 -0.12416385 -0.068352268 -388.70337 0 Loop time of 0.451078 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 = -388.690372612 -388.703367602 -388.703367602 Force two-norm initial, final = 1.21179 0.000232199 Force max component initial, final = 1.06102 0.000148088 Final line search alpha, max atom move = 1 0.000148088 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37174 | 0.37174 | 0.37174 | 0.0 | 82.41 Neigh | 0.02308 | 0.02308 | 0.02308 | 0.0 | 5.12 Comm | 0.014347 | 0.014347 | 0.014347 | 0.0 | 3.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.04125 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1740457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740457 -388.62585 -388.62585 457.7057 418.41109 203.38374 751.32227 -388.62585 0 1740500 -388.63946 -388.63946 139.44227 60.14568 189.49101 168.69012 -388.63946 0 1740600 -388.64269 -388.64269 -22.218414 -28.381449 -33.866758 -4.4070358 -388.64269 0 1740700 -388.64281 -388.64281 -0.33843001 0.57708961 -1.7874096 0.19502993 -388.64281 0 1740800 -388.64283 -388.64283 3.9161714 3.0963094 2.6371388 6.015066 -388.64283 0 1740900 -388.64283 -388.64283 0.90830578 -0.63856456 -1.1400879 4.5035698 -388.64283 0 1741000 -388.64283 -388.64283 0.00188537 0.0046688395 0.0019929728 -0.0010057024 -388.64283 0 1741100 -388.64283 -388.64283 -0.0022627503 -0.0028765818 -0.00015024976 -0.0037614194 -388.64283 0 1741200 -388.64283 -388.64283 -0.0001363052 -0.000183571 -0.00024830342 2.2958831e-05 -388.64283 0 1741300 -388.64283 -388.64283 1.2829746e-08 5.0111324e-08 -7.945367e-10 -1.0827549e-08 -388.64283 0 1741400 -388.64283 -388.64283 6.0658479e-09 2.3849925e-08 -1.290826e-09 -4.3615549e-09 -388.64283 0 1741411 -388.64283 -388.64283 -8.5657383e-10 -4.9837109e-10 -1.0405676e-09 -1.0307828e-09 -388.64283 0 Loop time of 0.623492 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 = -388.625852371 -388.642831129 -388.642831129 Force two-norm initial, final = 1.09108 8.89434e-12 Force max component initial, final = 0.896065 2.30076e-12 Final line search alpha, max atom move = 1 2.30076e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49517 | 0.49517 | 0.49517 | 0.0 | 79.42 Neigh | 0.050484 | 0.050484 | 0.050484 | 0.0 | 8.10 Comm | 0.020954 | 0.020954 | 0.020954 | 0.0 | 3.36 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05599 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14208 Ave neighs/atom = 122.483 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 : 1741411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741411 -388.60299 -388.60299 289.93407 357.87994 114.91279 397.00949 -388.60299 0 1741500 -388.6153 -388.6153 3.4070744 5.6266523 6.5368511 -1.9422803 -388.6153 0 1741600 -388.61676 -388.61676 2.7674568 -15.465286 27.141971 -3.3743145 -388.61676 0 1741700 -388.61678 -388.61678 -3.2702475 -2.501804 2.1439369 -9.4528753 -388.61678 0 1741800 -388.61679 -388.61679 -0.22453827 1.0777364 -1.170593 -0.58075821 -388.61679 0 1741900 -388.61679 -388.61679 -0.083641958 -0.092621542 -0.029132452 -0.12917188 -388.61679 0 1742000 -388.61679 -388.61679 -0.053877872 -0.01876092 -0.15063491 0.0077622163 -388.61679 0 1742100 -388.61679 -388.61679 0.1101761 0.11882836 0.098124906 0.11357505 -388.61679 0 1742172 -388.61679 -388.61679 0.00041192929 0.0005262286 0.0021253398 -0.0014157805 -388.61679 0 Loop time of 0.487325 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 = -388.60299246 -388.616785882 -388.616785882 Force two-norm initial, final = 0.68213 4.13291e-06 Force max component initial, final = 0.474394 2.54442e-06 Final line search alpha, max atom move = 1 2.54442e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38834 | 0.38834 | 0.38834 | 0.0 | 79.69 Neigh | 0.039018 | 0.039018 | 0.039018 | 0.0 | 8.01 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 3.31 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.12 Other | | 0.04311 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742172 -388.60551 -388.60551 462.66072 481.35646 162.63529 743.9904 -388.60551 0 1742200 -388.61924 -388.61924 13.005321 -75.976835 151.5301 -36.537308 -388.61924 0 1742300 -388.62509 -388.62509 -49.985956 -31.969205 -61.353956 -56.634707 -388.62509 0 1742400 -388.62543 -388.62543 -0.81251041 0.76792387 -4.4302504 1.2247954 -388.62543 0 1742500 -388.62545 -388.62545 0.70355636 0.65355835 0.39467991 1.0624308 -388.62545 0 1742600 -388.62545 -388.62545 -0.0036836778 -0.0027933299 0.0010540422 -0.0093117459 -388.62545 0 1742700 -388.62545 -388.62545 -0.10705554 -0.099700513 -0.1201373 -0.10132881 -388.62545 0 1742800 -388.62545 -388.62545 -0.00023726259 -0.00044750585 -0.0002237803 -4.0501611e-05 -388.62545 0 1742816 -388.62545 -388.62545 0.00029619927 0.0002740654 0.00026392072 0.00035061169 -388.62545 0 Loop time of 0.431624 on 1 procs for 644 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 = -388.605511157 -388.625448214 -388.625448214 Force two-norm initial, final = 1.096 1.04076e-06 Force max component initial, final = 0.890507 4.19708e-07 Final line search alpha, max atom move = 1 4.19708e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3273 | 0.3273 | 0.3273 | 0.0 | 75.83 Neigh | 0.05214 | 0.05214 | 0.05214 | 0.0 | 12.08 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 3.50 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.12 Other | | 0.03647 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14104 ave 14104 max 14104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14104 Ave neighs/atom = 121.586 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 : 1742816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742816 -388.6477 -388.6477 256.35465 326.03886 74.472457 368.55262 -388.6477 0 1742900 -388.65034 -388.65034 -0.15599704 0.019121577 1.4257718 -1.9128844 -388.65034 0 1743000 -388.65041 -388.65041 0.3145642 0.28408618 0.34118994 0.31841647 -388.65041 0 1743100 -388.65041 -388.65041 -0.18689196 -0.054055172 -0.026825826 -0.47979487 -388.65041 0 1743200 -388.65041 -388.65041 -0.9109623 -0.94560386 -0.48741294 -1.2998701 -388.65041 0 1743300 -388.65041 -388.65041 -0.050840079 -0.073314638 -0.22345856 0.14425296 -388.65041 0 1743400 -388.65041 -388.65041 -0.0036802454 -0.0081784848 0.0079687981 -0.010831049 -388.65041 0 1743500 -388.65041 -388.65041 -0.00041800407 0.0011296992 -0.00098637895 -0.0013973324 -388.65041 0 1743600 -388.65041 -388.65041 -1.6040225e-05 -5.5226086e-05 -3.0453976e-05 3.7559386e-05 -388.65041 0 1743616 -388.65041 -388.65041 -9.3728175e-06 -1.0292521e-05 -9.1157471e-06 -8.7101841e-06 -388.65041 0 Loop time of 0.488223 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 = -388.647698105 -388.650409274 -388.650409274 Force two-norm initial, final = 0.605709 3.03779e-08 Force max component initial, final = 0.442145 1.23522e-08 Final line search alpha, max atom move = 1 1.23522e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40389 | 0.40389 | 0.40389 | 0.0 | 82.73 Neigh | 0.023299 | 0.023299 | 0.023299 | 0.0 | 4.77 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 3.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.04481 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1743616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743616 -388.66745 -388.66745 153.38831 179.52007 53.301091 227.34376 -388.66745 0 1743700 -388.66832 -388.66832 0.040902081 -0.63314899 0.9759502 -0.22009497 -388.66832 0 1743800 -388.66835 -388.66835 1.9563923 2.5427556 0.36896771 2.9574537 -388.66835 0 1743900 -388.66835 -388.66835 0.19137574 0.31253052 -0.30183234 0.56342904 -388.66835 0 1744000 -388.66835 -388.66835 0.012825291 0.014128631 0.022655185 0.0016920559 -388.66835 0 1744100 -388.66835 -388.66835 -0.00096841548 0.0094355885 0.0098884423 -0.022229277 -388.66835 0 1744200 -388.66835 -388.66835 3.1445757e-05 5.3780115e-05 2.580289e-05 1.4754265e-05 -388.66835 0 1744300 -388.66835 -388.66835 1.5376966e-05 9.3961998e-06 2.8860755e-05 7.8739437e-06 -388.66835 0 1744400 -388.66835 -388.66835 5.6654268e-10 -1.1110165e-08 -2.4327493e-09 1.5242542e-08 -388.66835 0 1744500 -388.66835 -388.66835 -1.1685604e-08 1.7815234e-08 -4.4203579e-08 -8.6684679e-09 -388.66835 0 1744525 -388.66835 -388.66835 1.6962863e-09 2.1191331e-09 2.9346231e-09 3.5102732e-11 -388.66835 0 Loop time of 0.548909 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667448471 -388.668347397 -388.668347397 Force two-norm initial, final = 0.358846 1.14091e-11 Force max component initial, final = 0.272913 3.52427e-12 Final line search alpha, max atom move = 1 3.52427e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46472 | 0.46472 | 0.46472 | 0.0 | 84.66 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 2.51 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 3.14 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.12 Other | | 0.05235 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1744525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744525 -388.67516 -388.67516 61.693278 72.647967 21.812186 90.61968 -388.67516 0 1744600 -388.67529 -388.67529 -4.5848241 1.605269 -5.0030483 -10.356693 -388.67529 0 1744700 -388.67529 -388.67529 0.056797651 0.061952422 0.068181913 0.040258617 -388.67529 0 1744800 -388.67529 -388.67529 0.049104535 0.051406386 0.04315438 0.052752839 -388.67529 0 1744900 -388.67529 -388.67529 2.4457581e-05 0.003034803 -0.0022305017 -0.00073092856 -388.67529 0 1745000 -388.67529 -388.67529 1.7792283e-06 -1.7422057e-06 4.1023285e-06 2.977562e-06 -388.67529 0 1745100 -388.67529 -388.67529 -4.7801662e-08 -2.2262033e-08 4.7933749e-08 -1.690767e-07 -388.67529 0 1745153 -388.67529 -388.67529 2.3679152e-09 -2.608534e-09 8.5904744e-09 1.1218054e-09 -388.67529 0 Loop time of 0.375177 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 = -388.675157666 -388.67529286 -388.67529286 Force two-norm initial, final = 0.143959 1.30962e-11 Force max component initial, final = 0.108822 1.03176e-11 Final line search alpha, max atom move = 1 1.03176e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31789 | 0.31789 | 0.31789 | 0.0 | 84.73 Neigh | 0.0084033 | 0.0084033 | 0.0084033 | 0.0 | 2.24 Comm | 0.011891 | 0.011891 | 0.011891 | 0.0 | 3.17 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.03639 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1745153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745153 -388.66957 -388.66957 -49.751861 -58.961471 -17.57584 -72.718272 -388.66957 0 1745200 -388.66965 -388.66965 5.7163748 3.6879288 6.8967291 6.5644666 -388.66965 0 1745300 -388.66965 -388.66965 -0.17301159 -0.19274777 -0.14317812 -0.18310889 -388.66965 0 1745400 -388.66965 -388.66965 -0.3228147 -0.10182007 -0.6759661 -0.19065793 -388.66965 0 1745500 -388.66965 -388.66965 -0.1858687 -0.18431641 -0.19339273 -0.17989697 -388.66965 0 1745600 -388.66965 -388.66965 -0.0018223392 -0.0031374477 -0.0019407058 -0.00038886408 -388.66965 0 1745680 -388.66965 -388.66965 -7.1611485e-05 -0.00076147861 0.00044189268 0.00010475147 -388.66965 0 Loop time of 0.315191 on 1 procs for 527 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 = -388.669566437 -388.669654739 -388.669654739 Force two-norm initial, final = 0.116025 1.33376e-06 Force max component initial, final = 0.087337 9.14501e-07 Final line search alpha, max atom move = 1 9.14501e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26434 | 0.26434 | 0.26434 | 0.0 | 83.87 Neigh | 0.010198 | 0.010198 | 0.010198 | 0.0 | 3.24 Comm | 0.010042 | 0.010042 | 0.010042 | 0.0 | 3.19 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.13 Other | | 0.03012 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1745680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745680 -388.652 -388.652 -137.52656 -164.25286 -47.994349 -200.33247 -388.652 0 1745700 -388.65256 -388.65256 -5.8952037 -24.027322 -13.122956 19.464667 -388.65256 0 1745800 -388.65272 -388.65272 -0.9580437 -1.1282268 -2.5943077 0.84840334 -388.65272 0 1745900 -388.65273 -388.65273 -0.26786967 -0.17683978 0.025404486 -0.65217371 -388.65273 0 1746000 -388.65273 -388.65273 -0.025080483 -0.035955269 -0.027272726 -0.012013455 -388.65273 0 1746100 -388.65273 -388.65273 -0.0010049656 0.00040303203 -0.00098966284 -0.002428266 -388.65273 0 1746200 -388.65273 -388.65273 0.00059865308 0.0023499741 -0.0014220781 0.0008680633 -388.65273 0 1746300 -388.65273 -388.65273 3.3596671e-06 2.8866343e-06 3.9342962e-06 3.2580707e-06 -388.65273 0 1746400 -388.65273 -388.65273 -3.2248519e-08 -6.3568825e-09 -8.5863113e-08 -4.5255611e-09 -388.65273 0 1746500 -388.65273 -388.65273 6.9850251e-11 1.7662858e-08 -3.1276929e-09 -1.4325614e-08 -388.65273 0 1746569 -388.65273 -388.65273 3.0192756e-10 4.7026023e-11 1.9971032e-10 6.5904636e-10 -388.65273 0 Loop time of 0.535432 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652002477 -388.652730288 -388.652730288 Force two-norm initial, final = 0.320856 2.14331e-12 Force max component initial, final = 0.240579 7.9138e-13 Final line search alpha, max atom move = 1 7.9138e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45097 | 0.45097 | 0.45097 | 0.0 | 84.23 Neigh | 0.016113 | 0.016113 | 0.016113 | 0.0 | 3.01 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 3.14 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.05074 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1746569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746569 -388.6263 -388.6263 -199.44548 -234.25052 -69.787453 -294.29847 -388.6263 0 1746600 -388.62782 -388.62782 4.6948813 -16.712523 14.269157 16.528011 -388.62782 0 1746700 -388.62814 -388.62814 -0.83851536 -1.1648839 -0.54024898 -0.81041321 -388.62814 0 1746800 -388.62815 -388.62815 -0.15621383 -0.33957917 -0.086626524 -0.042435802 -388.62815 0 1746900 -388.62815 -388.62815 -0.11867672 0.027518895 -0.15985437 -0.22369469 -388.62815 0 1747000 -388.62815 -388.62815 0.010245102 0.041247026 -0.052179154 0.041667434 -388.62815 0 1747100 -388.62815 -388.62815 5.3894809e-05 0.0028026601 -0.00078072048 -0.0018602552 -388.62815 0 1747200 -388.62815 -388.62815 1.249888e-05 6.116661e-05 1.3959078e-06 -2.5065877e-05 -388.62815 0 1747300 -388.62815 -388.62815 -1.6065992e-07 1.0224694e-06 1.0595087e-06 -2.5639579e-06 -388.62815 0 1747400 -388.62815 -388.62815 -1.0308963e-08 -1.3388988e-08 -1.1640749e-08 -5.8971532e-09 -388.62815 0 1747500 -388.62815 -388.62815 1.0244994e-08 3.403636e-08 -4.0577266e-09 7.5634749e-10 -388.62815 0 1747533 -388.62815 -388.62815 4.2683417e-10 2.4816007e-11 1.1041649e-09 1.5152165e-10 -388.62815 0 Loop time of 0.579035 on 1 procs for 964 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626301197 -388.628151905 -388.628151905 Force two-norm initial, final = 0.466049 2.99819e-12 Force max component initial, final = 0.353306 1.3247e-12 Final line search alpha, max atom move = 1 1.3247e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48188 | 0.48188 | 0.48188 | 0.0 | 83.22 Neigh | 0.023978 | 0.023978 | 0.023978 | 0.0 | 4.14 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.18 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.13 Other | | 0.05387 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1747533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747533 -388.6022 -388.6022 -363.3605 -533.75607 -79.341249 -476.98419 -388.6022 0 1747600 -388.60929 -388.60929 -21.567773 -27.669325 -18.211759 -18.822237 -388.60929 0 1747700 -388.61051 -388.61051 -16.812066 -21.012321 -17.024613 -12.399265 -388.61051 0 1747800 -388.61058 -388.61058 -3.1827682 -1.992701 3.9543579 -11.509961 -388.61058 0 1747900 -388.61061 -388.61061 -3.8772485 -3.2858352 -5.4558941 -2.8900162 -388.61061 0 1748000 -388.61091 -388.61091 -0.69158613 -0.38146579 -0.79507683 -0.89821576 -388.61091 0 1748100 -388.61094 -388.61094 -3.3061448 -1.0562847 -6.7854768 -2.0766729 -388.61094 0 1748200 -388.61095 -388.61095 -0.032412848 -0.060858666 -0.014495502 -0.021884375 -388.61095 0 1748300 -388.61095 -388.61095 0.0058912213 0.056688871 -0.012076851 -0.026938356 -388.61095 0 1748335 -388.61095 -388.61095 -0.031216751 -0.036950544 -0.042922528 -0.013777181 -388.61095 0 Loop time of 0.55262 on 1 procs for 802 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 = -388.602195982 -388.610948345 -388.610948345 Force two-norm initial, final = 0.874194 9.00223e-05 Force max component initial, final = 0.640412 5.13534e-05 Final line search alpha, max atom move = 1 5.13534e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 73.21 Neigh | 0.082102 | 0.082102 | 0.082102 | 0.0 | 14.86 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 3.62 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.11 Other | | 0.04524 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 277 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748335 -388.62134 -388.62134 -420.40877 -400.45699 -159.21055 -701.55878 -388.62134 0 1748400 -388.63932 -388.63932 -183.80973 -171.41156 -209.33234 -170.68527 -388.63932 0 1748500 -388.64108 -388.64108 -7.2964149 -9.3740684 -8.9942292 -3.5209469 -388.64108 0 1748600 -388.64128 -388.64128 -9.6528548 -10.383531 -12.680151 -5.8948825 -388.64128 0 1748700 -388.64129 -388.64129 -0.11525238 -0.22946934 0.10979869 -0.22608649 -388.64129 0 1748800 -388.64129 -388.64129 -0.42151693 -0.8130013 -0.19972709 -0.25182239 -388.64129 0 1748900 -388.64129 -388.64129 -0.021719346 -0.0082329771 -0.041091261 -0.0158338 -388.64129 0 1749000 -388.64129 -388.64129 -0.005185041 -0.0084170793 -0.0023666791 -0.0047713645 -388.64129 0 1749100 -388.64129 -388.64129 -0.00019715145 -0.00022865585 -0.0001774228 -0.00018537569 -388.64129 0 1749200 -388.64129 -388.64129 -1.8202416e-06 -1.8865438e-06 -1.7547652e-06 -1.8194158e-06 -388.64129 0 1749245 -388.64129 -388.64129 3.0818787e-08 3.8769078e-08 2.707007e-08 2.6617213e-08 -388.64129 0 Loop time of 0.591502 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 = -388.621339868 -388.641286317 -388.641286317 Force two-norm initial, final = 1.00444 8.32873e-11 Force max component initial, final = 0.839577 4.63095e-11 Final line search alpha, max atom move = 1 4.63095e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45571 | 0.45571 | 0.45571 | 0.0 | 77.04 Neigh | 0.062949 | 0.062949 | 0.062949 | 0.0 | 10.64 Comm | 0.020482 | 0.020482 | 0.020482 | 0.0 | 3.46 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.13 Other | | 0.05144 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 122.759 Neighbor list builds = 210 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 : 1749245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749245 -388.68427 -388.68427 -484.11219 -410.18991 -236.7022 -805.44447 -388.68427 0 1749300 -388.69832 -388.69832 19.537091 19.721786 99.083207 -60.19372 -388.69832 0 1749400 -388.69941 -388.69941 85.555559 92.086251 49.141739 115.43869 -388.69941 0 1749500 -388.69946 -388.69946 -0.04132555 -0.070566832 0.038607149 -0.092016967 -388.69946 0 1749600 -388.69946 -388.69946 0.06459905 -0.22980971 0.57713199 -0.15352513 -388.69946 0 1749700 -388.69946 -388.69946 -0.23816052 -0.21206801 -0.22223589 -0.28017767 -388.69946 0 1749800 -388.69946 -388.69946 -0.077443371 -0.054341708 -0.12968981 -0.048298598 -388.69946 0 1749900 -388.69946 -388.69946 -0.043037105 -0.036254669 -0.072431001 -0.020425646 -388.69946 0 1750000 -388.69946 -388.69946 0.010738736 -0.014893507 0.011426795 0.035682919 -388.69946 0 1750100 -388.69946 -388.69946 0.079136783 0.10945682 0.12648673 0.0014667903 -388.69946 0 1750200 -388.69946 -388.69946 0.075542844 0.029102036 0.11748427 0.080042225 -388.69946 0 1750300 -388.69946 -388.69946 0.031232645 0.05040899 0.067012673 -0.023723726 -388.69946 0 1750400 -388.69946 -388.69946 0.0003823734 0.0011296958 6.3391887e-05 -4.5967524e-05 -388.69946 0 1750500 -388.69946 -388.69946 -1.1004593e-05 1.9545129e-05 -0.00023839661 0.0001858377 -388.69946 0 1750600 -388.69946 -388.69946 7.7585765e-07 8.2533187e-07 9.5020389e-07 5.5203718e-07 -388.69946 0 1750700 -388.69946 -388.69946 1.071795e-08 2.6799701e-10 -2.1614077e-08 5.3499931e-08 -388.69946 0 1750721 -388.69946 -388.69946 -3.5059251e-10 -1.1386917e-07 2.5758221e-07 -1.4476482e-07 -388.69946 0 Loop time of 0.884988 on 1 procs for 1476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6842697 -388.69945935 -388.69945935 Force two-norm initial, final = 1.14298 3.83166e-10 Force max component initial, final = 0.962222 3.07317e-10 Final line search alpha, max atom move = 1 3.07317e-10 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74199 | 0.74199 | 0.74199 | 0.0 | 83.84 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 3.41 Comm | 0.027895 | 0.027895 | 0.027895 | 0.0 | 3.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.13 Other | | 0.08349 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750721 -388.77216 -388.77216 -402.85216 -359.49012 -191.55085 -657.51551 -388.77216 0 1750800 -388.78397 -388.78397 -72.509709 -64.213074 -67.831276 -85.484776 -388.78397 0 1750900 -388.78447 -388.78447 -5.8344972 2.4972451 -7.3256564 -12.67508 -388.78447 0 1751000 -388.78448 -388.78448 0.54860009 -0.002774807 0.7841007 0.86447437 -388.78448 0 1751100 -388.78448 -388.78448 0.0026897879 -0.00022896404 -4.8876579e-05 0.0083472043 -388.78448 0 1751200 -388.78448 -388.78448 0.00027481647 3.1951758e-05 0.00025584831 0.00053664933 -388.78448 0 1751300 -388.78448 -388.78448 -4.4996937e-07 5.1075991e-06 2.0802401e-05 -2.7259908e-05 -388.78448 0 1751336 -388.78448 -388.78448 -0.00010312341 -6.0483161e-05 -0.00029753843 4.8651347e-05 -388.78448 0 Loop time of 0.408192 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 = -388.772161702 -388.784478268 -388.784478268 Force two-norm initial, final = 0.95718 3.71194e-07 Force max component initial, final = 0.784466 3.54611e-07 Final line search alpha, max atom move = 1 3.54611e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31102 | 0.31102 | 0.31102 | 0.0 | 76.19 Neigh | 0.047294 | 0.047294 | 0.047294 | 0.0 | 11.59 Comm | 0.014283 | 0.014283 | 0.014283 | 0.0 | 3.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.12 Other | | 0.03499 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751336 -388.87655 -388.87655 -303.14551 -214.85273 -138.8212 -555.7626 -388.87655 0 1751400 -388.88642 -388.88642 55.433579 70.621088 65.872457 29.807192 -388.88642 0 1751500 -388.88697 -388.88697 -1.7801518 -1.5495062 -2.2699604 -1.5209888 -388.88697 0 1751600 -388.88701 -388.88701 -0.013836943 0.39044497 -0.64486798 0.21291218 -388.88701 0 1751700 -388.88702 -388.88702 -0.10457757 -0.020458581 -0.10347541 -0.18979872 -388.88702 0 1751800 -388.88702 -388.88702 -0.031444931 0.10106963 -0.071517271 -0.12388715 -388.88702 0 1751900 -388.88702 -388.88702 -0.0007111121 -0.00055042708 0.00037385377 -0.001956763 -388.88702 0 1752000 -388.88702 -388.88702 -7.7607304e-07 -5.2447853e-05 8.5970003e-05 -3.5850369e-05 -388.88702 0 1752100 -388.88702 -388.88702 -4.4238828e-07 -4.6368772e-07 -4.3385647e-07 -4.2962066e-07 -388.88702 0 1752189 -388.88702 -388.88702 -4.6531619e-10 -3.9333699e-09 -3.9958306e-09 6.5332519e-09 -388.88702 0 Loop time of 0.545321 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 = -388.876548693 -388.887015997 -388.887015997 Force two-norm initial, final = 0.773795 1.66747e-11 Force max component initial, final = 0.662371 7.78807e-12 Final line search alpha, max atom move = 1 7.78807e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43552 | 0.43552 | 0.43552 | 0.0 | 79.86 Neigh | 0.042163 | 0.042163 | 0.042163 | 0.0 | 7.73 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 3.31 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.12 Other | | 0.04879 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 1752189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752189 -388.99566 -388.99566 -421.99069 -270.6368 -127.26079 -868.0745 -388.99566 0 1752200 -389.00562 -389.00562 -32.80451 106.79566 -233.88997 28.680785 -389.00562 0 1752300 -389.00943 -389.00943 -7.3893506 -10.41239 -2.1150213 -9.6406403 -389.00943 0 1752400 -389.00971 -389.00971 -3.0825346 -4.479509 -1.7067914 -3.0613034 -389.00971 0 1752500 -389.00972 -389.00972 -1.2450599 -1.8324112 -0.84486809 -1.0579003 -389.00972 0 1752600 -389.00972 -389.00972 -1.3815282 -3.2922128 -0.1565522 -0.69581976 -389.00972 0 1752700 -389.00972 -389.00972 -0.13934051 -0.15121442 -0.23158309 -0.035224004 -389.00972 0 1752800 -389.00972 -389.00972 -0.054187793 -0.11059848 -0.087026511 0.035061613 -389.00972 0 1752858 -389.00972 -389.00972 -0.018714832 0.0027608747 -0.036621951 -0.02228342 -389.00972 0 Loop time of 0.42488 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995661299 -389.009718475 -389.009718475 Force two-norm initial, final = 1.13417 6.36327e-05 Force max component initial, final = 1.0336 4.35563e-05 Final line search alpha, max atom move = 1 4.35563e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33468 | 0.33468 | 0.33468 | 0.0 | 78.77 Neigh | 0.037226 | 0.037226 | 0.037226 | 0.0 | 8.76 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 3.41 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.11 Other | | 0.03788 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752858 -389.13365 -389.13365 -376.99935 -215.59658 -115.31344 -800.08803 -389.13365 0 1752900 -389.14343 -389.14343 8.2911763 31.902389 56.690556 -63.719416 -389.14343 0 1753000 -389.14438 -389.14438 3.2307967 5.7047025 -8.754536 12.742224 -389.14438 0 1753100 -389.14441 -389.14441 4.5344477 2.7779925 5.3297499 5.4956007 -389.14441 0 1753200 -389.14442 -389.14442 -0.17647255 -0.032787459 -0.34421611 -0.15241408 -389.14442 0 1753300 -389.14442 -389.14442 -4.4636512e-05 0.00030247934 0.00084121757 -0.0012776064 -389.14442 0 1753348 -389.14442 -389.14442 0.00014627521 -0.010900462 0.0033737672 0.0079655205 -389.14442 0 Loop time of 0.312673 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133651681 -389.144415313 -389.144415313 Force two-norm initial, final = 1.04271 1.65602e-05 Force max component initial, final = 0.951693 1.29545e-05 Final line search alpha, max atom move = 1 1.29545e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24634 | 0.24634 | 0.24634 | 0.0 | 78.78 Neigh | 0.027657 | 0.027657 | 0.027657 | 0.0 | 8.85 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 3.41 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.11 Other | | 0.0276 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753348 -389.27278 -389.27278 -290.62872 -116.80183 -79.296327 -675.78801 -389.27278 0 1753400 -389.28051 -389.28051 -7.1015898 -41.989277 19.647824 1.0366831 -389.28051 0 1753500 -389.2808 -389.2808 0.043369047 -0.51852551 -1.5237373 2.17237 -389.2808 0 1753600 -389.2808 -389.2808 0.26382825 0.10235047 0.48730811 0.20182616 -389.2808 0 1753700 -389.2808 -389.2808 0.054870231 0.0068996921 -0.021523376 0.17923438 -389.2808 0 1753800 -389.2808 -389.2808 0.00070974198 0.0016646813 -0.00015805977 0.00062260439 -389.2808 0 1753900 -389.2808 -389.2808 0.00072005109 0.00073866986 0.00080094302 0.00062054038 -389.2808 0 1753955 -389.2808 -389.2808 -5.7218019e-05 -0.00048445073 0.0002679679 4.4828774e-05 -389.2808 0 Loop time of 0.380255 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 = -389.272781104 -389.280803619 -389.280803619 Force two-norm initial, final = 0.871146 9.28415e-07 Force max component initial, final = 0.803244 5.75401e-07 Final line search alpha, max atom move = 1 5.75401e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30678 | 0.30678 | 0.30678 | 0.0 | 80.68 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 6.86 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 3.29 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.12 Other | | 0.0343 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1753955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753955 -389.40113 -389.40113 -179.42093 19.882522 -16.163178 -541.98213 -389.40113 0 1754000 -389.4065 -389.4065 -7.8207723 -8.6819572 4.9343558 -19.714715 -389.4065 0 1754100 -389.40673 -389.40673 -1.0760796 0.29953895 -2.4668204 -1.0609575 -389.40673 0 1754200 -389.40673 -389.40673 -1.0598639 -0.7534805 -1.1298397 -1.2962715 -389.40673 0 1754300 -389.40673 -389.40673 0.039602255 -0.051418009 0.026780648 0.14344412 -389.40673 0 1754400 -389.40673 -389.40673 -0.011579676 -0.011680902 -0.010151554 -0.012906572 -389.40673 0 1754500 -389.40673 -389.40673 -0.0075598032 -0.0048293325 -0.0074265998 -0.010423477 -389.40673 0 1754600 -389.40673 -389.40673 -0.0030528379 -0.0032585364 -0.0031272284 -0.002772749 -389.40673 0 1754700 -389.40673 -389.40673 -0.00015489949 0.00034809779 -0.00057282741 -0.00023996885 -389.40673 0 1754800 -389.40673 -389.40673 -4.3920266e-06 -4.3433904e-06 -4.9450803e-06 -3.8876091e-06 -389.40673 0 1754900 -389.40673 -389.40673 -2.6058263e-08 -1.3814658e-08 -3.2513301e-08 -3.1846828e-08 -389.40673 0 1755000 -389.40673 -389.40673 8.8830117e-11 -1.5114422e-09 -9.6828032e-11 1.8747606e-09 -389.40673 0 1755049 -389.40673 -389.40673 -3.3621039e-10 -7.5537784e-10 -1.7173362e-10 -8.1519714e-11 -389.40673 0 Loop time of 0.657139 on 1 procs for 1094 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 = -389.401130558 -389.40673377 -389.40673377 Force two-norm initial, final = 0.691399 1.51006e-12 Force max component initial, final = 0.643865 8.96808e-13 Final line search alpha, max atom move = 1 8.96808e-13 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54883 | 0.54883 | 0.54883 | 0.0 | 83.52 Neigh | 0.025481 | 0.025481 | 0.025481 | 0.0 | 3.88 Comm | 0.020738 | 0.020738 | 0.020738 | 0.0 | 3.16 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.13 Other | | 0.06109 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755049 -389.50815 -389.50815 -92.993809 102.51812 24.19123 -405.69078 -389.50815 0 1755100 -389.51114 -389.51114 -3.1836185 -6.1939911 -1.1657512 -2.1911132 -389.51114 0 1755200 -389.51124 -389.51124 -1.1823843 0.46131891 -1.2539388 -2.7545329 -389.51124 0 1755300 -389.51124 -389.51124 0.054116202 0.10583616 0.012252702 0.044259746 -389.51124 0 1755400 -389.51124 -389.51124 0.016648968 -0.027912566 0.056199718 0.021659753 -389.51124 0 1755500 -389.51124 -389.51124 0.0028969533 0.0013654358 0.0034842509 0.0038411731 -389.51124 0 1755578 -389.51124 -389.51124 -0.00020829431 -6.7342259e-05 -0.00025456236 -0.00030297832 -389.51124 0 Loop time of 0.320304 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 = -389.50815392 -389.511244809 -389.511244809 Force two-norm initial, final = 0.533587 4.7739e-07 Force max component initial, final = 0.481792 3.59928e-07 Final line search alpha, max atom move = 1 3.59928e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26528 | 0.26528 | 0.26528 | 0.0 | 82.82 Neigh | 0.014683 | 0.014683 | 0.014683 | 0.0 | 4.58 Comm | 0.01022 | 0.01022 | 0.01022 | 0.0 | 3.19 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.13 Other | | 0.02962 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1755578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755578 -389.58429 -389.58429 -98.65426 62.187545 34.015782 -392.16611 -389.58429 0 1755600 -389.58599 -389.58599 13.169989 -1.0412331 20.941005 19.610196 -389.58599 0 1755700 -389.58622 -389.58622 -1.5028309 -2.4911485 0.17458213 -2.1919264 -389.58622 0 1755800 -389.58622 -389.58622 0.1029267 -0.81433244 0.78909074 0.33402181 -389.58622 0 1755900 -389.58622 -389.58622 0.38876295 0.95825431 0.086547925 0.12148663 -389.58622 0 1756000 -389.58622 -389.58622 -0.00018042626 -0.027274185 0.054184241 -0.027451335 -389.58622 0 1756100 -389.58622 -389.58622 0.0010200206 0.0010680908 -0.00031721363 0.0023091846 -389.58622 0 1756200 -389.58622 -389.58622 1.1478745e-06 1.0065227e-05 -7.6670072e-06 1.0454035e-06 -389.58622 0 1756300 -389.58622 -389.58622 -2.9085952e-06 -3.5476603e-06 -2.3991714e-06 -2.7789538e-06 -389.58622 0 1756394 -389.58622 -389.58622 9.3259406e-09 2.7736768e-09 1.2293922e-08 1.2910222e-08 -389.58622 0 Loop time of 0.490286 on 1 procs for 816 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 = -389.584291352 -389.586222614 -389.586222614 Force two-norm initial, final = 0.492017 2.26294e-11 Force max component initial, final = 0.465654 1.53342e-11 Final line search alpha, max atom move = 1 1.53342e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40579 | 0.40579 | 0.40579 | 0.0 | 82.77 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 4.68 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 3.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.13 Other | | 0.04497 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756394 -389.62864 -389.62864 -66.898806 -14.148441 47.012219 -233.5602 -389.62864 0 1756400 -389.62898 -389.62898 50.893117 87.689625 91.708943 -26.719217 -389.62898 0 1756500 -389.62921 -389.62921 -9.5914151 -12.114914 -7.5961796 -9.0631513 -389.62921 0 1756600 -389.62921 -389.62921 0.464441 0.83310887 0.2577896 0.30242453 -389.62921 0 1756700 -389.62921 -389.62921 0.15403559 0.35069667 0.057912436 0.053497668 -389.62921 0 1756800 -389.62921 -389.62921 -0.0047915631 0.013902299 -0.037547768 0.0092707798 -389.62921 0 1756900 -389.62921 -389.62921 -0.00050767099 0.00025377073 -0.0011492875 -0.00062749619 -389.62921 0 1757000 -389.62921 -389.62921 -1.4119719e-06 -8.7875846e-06 -1.7632133e-06 6.3148823e-06 -389.62921 0 1757100 -389.62921 -389.62921 -7.807736e-07 -9.0072348e-07 -7.8067327e-07 -6.6092405e-07 -389.62921 0 1757200 -389.62921 -389.62921 4.2603121e-08 1.9734892e-07 -2.7513575e-08 -4.202598e-08 -389.62921 0 1757300 -389.62921 -389.62921 -5.9998353e-09 -3.026434e-09 -3.7313057e-09 -1.1241766e-08 -389.62921 0 1757400 -389.62921 -389.62921 -1.9503666e-09 -1.3757156e-09 -8.4767332e-10 -3.627711e-09 -389.62921 0 1757429 -389.62921 -389.62921 1.7629368e-09 2.5071771e-09 -6.6018215e-10 3.4418155e-09 -389.62921 0 Loop time of 0.629251 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628638246 -389.629211569 -389.629211569 Force two-norm initial, final = 0.290812 5.27114e-12 Force max component initial, final = 0.277288 4.08691e-12 Final line search alpha, max atom move = 1 4.08691e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5282 | 0.5282 | 0.5282 | 0.0 | 83.94 Neigh | 0.019374 | 0.019374 | 0.019374 | 0.0 | 3.08 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 3.17 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.13 Other | | 0.06072 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1757429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757429 -389.64491 -389.64491 -15.629067 -42.831663 57.816954 -61.872494 -389.64491 0 1757500 -389.64495 -389.64495 0.55460149 0.7232636 0.39993968 0.54060118 -389.64495 0 1757600 -389.64495 -389.64495 0.50048558 0.048048004 0.96731761 0.48609112 -389.64495 0 1757700 -389.64495 -389.64495 0.32522893 0.4747944 0.18512894 0.31576345 -389.64495 0 1757800 -389.64495 -389.64495 -0.0007912678 -0.030527947 -0.0046694956 0.032823639 -389.64495 0 1757900 -389.64495 -389.64495 -0.0074936727 -0.0091896138 -0.00032373018 -0.012967674 -389.64495 0 1758000 -389.64495 -389.64495 2.9230139e-05 5.1831076e-05 -6.2601656e-05 9.8460995e-05 -389.64495 0 1758049 -389.64495 -389.64495 1.0017037e-06 7.7307756e-06 2.3320332e-05 -2.8045997e-05 -389.64495 0 Loop time of 0.363225 on 1 procs for 620 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644913003 -389.644947976 -389.644947976 Force two-norm initial, final = 0.113474 5.76656e-08 Force max component initial, final = 0.0734492 3.32953e-08 Final line search alpha, max atom move = 1 3.32953e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31173 | 0.31173 | 0.31173 | 0.0 | 85.82 Neigh | 0.0044563 | 0.0044563 | 0.0044563 | 0.0 | 1.23 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 3.10 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.13 Other | | 0.03524 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1758049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758049 -389.63863 -389.63863 12.075161 -60.58066 68.994918 27.811226 -389.63863 0 1758100 -389.63864 -389.63864 -0.67641431 -0.42782603 -0.82600266 -0.77541423 -389.63864 0 1758200 -389.63864 -389.63864 -0.0053065566 -0.0019231166 -0.0043359166 -0.0096606365 -389.63864 0 1758300 -389.63864 -389.63864 3.9521393e-05 0.00042476586 0.00023914084 -0.00054534252 -389.63864 0 1758400 -389.63864 -389.63864 0.00018711744 0.00017246486 0.00027662985 0.0001122576 -389.63864 0 1758449 -389.63864 -389.63864 -1.3144648e-05 -2.3644023e-05 -2.4276398e-06 -1.3362282e-05 -389.63864 0 Loop time of 0.231152 on 1 procs for 400 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 = -389.638625835 -389.638641709 -389.638641709 Force two-norm initial, final = 0.114211 8.50336e-08 Force max component initial, final = 0.0819025 2.80706e-08 Final line search alpha, max atom move = 1 2.80706e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20082 | 0.20082 | 0.20082 | 0.0 | 86.88 Neigh | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.25 Comm | 0.0070059 | 0.0070059 | 0.0070059 | 0.0 | 3.03 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.13 Other | | 0.02237 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1758449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758449 -389.61656 -389.61656 29.71175 -90.382803 72.881175 106.63688 -389.61656 0 1758500 -389.61666 -389.61666 1.2977573 -1.1195796 2.8854616 2.1273898 -389.61666 0 1758600 -389.61667 -389.61667 1.2008911 0.60300326 -0.093955662 3.0936257 -389.61667 0 1758700 -389.61667 -389.61667 0.84828886 1.1801558 1.6422653 -0.27755455 -389.61667 0 1758800 -389.61667 -389.61667 0.31777837 0.21654958 0.4828641 0.25392143 -389.61667 0 1758900 -389.61667 -389.61667 -0.0033122852 0.0021383861 -0.0050419643 -0.0070332773 -389.61667 0 1759000 -389.61667 -389.61667 -0.0004465551 -0.0030758326 -0.0024074546 0.0041436218 -389.61667 0 1759082 -389.61667 -389.61667 -0.00048842566 -0.00088327625 -0.0006510754 6.9074672e-05 -389.61667 0 Loop time of 0.374632 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 = -389.616559578 -389.616667705 -389.616667705 Force two-norm initial, final = 0.18911 1.31915e-06 Force max component initial, final = 0.126589 1.04873e-06 Final line search alpha, max atom move = 1 1.04873e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32026 | 0.32026 | 0.32026 | 0.0 | 85.49 Neigh | 0.006542 | 0.006542 | 0.006542 | 0.0 | 1.75 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 3.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.15 Other | | 0.03557 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1759082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759082 -389.58529 -389.58529 18.832968 -158.66086 55.819373 159.34039 -389.58529 0 1759100 -389.58548 -389.58548 -35.503012 -6.7650509 -27.397856 -72.34613 -389.58548 0 1759200 -389.58551 -389.58551 0.06197038 -0.24020128 0.13379794 0.29231447 -389.58551 0 1759300 -389.58551 -389.58551 0.19070929 0.4689352 0.2293701 -0.12617742 -389.58551 0 1759306 -389.58551 -389.58551 0.0044010399 0.031916949 0.0044439059 -0.023157735 -389.58551 0 Loop time of 0.149908 on 1 procs for 224 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585294268 -389.585511232 -389.585511232 Force two-norm initial, final = 0.277549 6.50538e-05 Force max component initial, final = 0.18916 3.78993e-05 Final line search alpha, max atom move = 1 3.78993e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11699 | 0.11699 | 0.11699 | 0.0 | 78.04 Neigh | 0.014399 | 0.014399 | 0.014399 | 0.0 | 9.61 Comm | 0.0051296 | 0.0051296 | 0.0051296 | 0.0 | 3.42 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.05 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.12 Other | | 0.01313 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1759306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759306 -389.60229 -389.60229 -38.835031 -0.58834052 -2.6077577 -113.30899 -389.60229 0 1759400 -389.60244 -389.60244 -0.13631672 -0.97469579 -0.62053017 1.1862758 -389.60244 0 1759500 -389.60244 -389.60244 -0.010699236 0.17033039 -0.099000992 -0.10342711 -389.60244 0 1759600 -389.60244 -389.60244 -0.001579147 -0.0041736951 -0.0028800119 0.0023162659 -389.60244 0 1759700 -389.60244 -389.60244 0.018934739 0.021330333 0.016188422 0.019285464 -389.60244 0 1759800 -389.60244 -389.60244 4.7219775e-07 1.1152443e-05 2.9696028e-06 -1.2705452e-05 -389.60244 0 1759846 -389.60244 -389.60244 2.1294847e-09 -5.3190538e-07 6.5579842e-07 -1.1750459e-07 -389.60244 0 Loop time of 0.333515 on 1 procs for 540 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 = -389.602286824 -389.602441782 -389.602441782 Force two-norm initial, final = 0.139398 1.83649e-09 Force max component initial, final = 0.134518 7.78461e-10 Final line search alpha, max atom move = 1 7.78461e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27641 | 0.27641 | 0.27641 | 0.0 | 82.88 Neigh | 0.015168 | 0.015168 | 0.015168 | 0.0 | 4.55 Comm | 0.010665 | 0.010665 | 0.010665 | 0.0 | 3.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.12 Other | | 0.03078 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1759846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759846 -389.57007 -389.57007 -26.587348 -233.15234 23.192941 130.19736 -389.57007 0 1759900 -389.5702 -389.5702 -6.267964 1.4326004 -10.802778 -9.4337149 -389.5702 0 1760000 -389.57021 -389.57021 -0.28712655 0.28508209 -0.23401254 -0.9124492 -389.57021 0 1760100 -389.57021 -389.57021 -0.015531423 0.038387652 -0.034673748 -0.050308172 -389.57021 0 1760200 -389.57021 -389.57021 8.3514296e-07 -0.00050820825 0.00031053741 0.00020017627 -389.57021 0 1760300 -389.57021 -389.57021 -1.5718981e-06 2.2613266e-05 9.2283582e-06 -3.6557318e-05 -389.57021 0 1760318 -389.57021 -389.57021 2.6039373e-08 -4.7122643e-07 1.6082039e-07 3.8852416e-07 -389.57021 0 Loop time of 0.280049 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570065948 -389.570206963 -389.570206963 Force two-norm initial, final = 0.318845 1.56445e-09 Force max component initial, final = 0.276777 5.59544e-10 Final line search alpha, max atom move = 1 5.59544e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23853 | 0.23853 | 0.23853 | 0.0 | 85.17 Neigh | 0.0060198 | 0.0060198 | 0.0060198 | 0.0 | 2.15 Comm | 0.0085778 | 0.0085778 | 0.0085778 | 0.0 | 3.06 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.13 Other | | 0.02649 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1760318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760318 -389.53666 -389.53666 -33.367729 -228.13762 -20.737663 148.77209 -389.53666 0 1760400 -389.53681 -389.53681 -8.2488877 -4.4143086 -10.413959 -9.9183958 -389.53681 0 1760500 -389.53682 -389.53682 0.97622632 1.3737002 -0.1373801 1.6923589 -389.53682 0 1760600 -389.53682 -389.53682 0.35658834 -0.20186658 0.83132353 0.44030806 -389.53682 0 1760700 -389.53682 -389.53682 -0.061429642 0.036859215 0.11712665 -0.33827479 -389.53682 0 1760800 -389.53682 -389.53682 -0.018609138 -0.060927396 -0.010409754 0.015509736 -389.53682 0 1760900 -389.53682 -389.53682 -0.079449908 -0.08369825 -0.074748997 -0.079902478 -389.53682 0 1761000 -389.53682 -389.53682 -0.017394819 -0.01515151 -0.025319845 -0.011713103 -389.53682 0 1761100 -389.53682 -389.53682 -1.8810011e-05 -0.0017675516 0.00379003 -0.0020789084 -389.53682 0 1761200 -389.53682 -389.53682 3.3317555e-06 2.4182629e-06 3.6948971e-06 3.8821065e-06 -389.53682 0 1761238 -389.53682 -389.53682 -2.6271564e-08 -4.2316291e-07 5.4727643e-07 -2.0292821e-07 -389.53682 0 Loop time of 0.538987 on 1 procs for 920 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 = -389.536659231 -389.536817211 -389.536817211 Force two-norm initial, final = 0.32493 9.35789e-10 Force max component initial, final = 0.270818 6.49645e-10 Final line search alpha, max atom move = 1 6.49645e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46415 | 0.46415 | 0.46415 | 0.0 | 86.11 Neigh | 0.0062764 | 0.0062764 | 0.0062764 | 0.0 | 1.16 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 3.05 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.12 Other | | 0.05132 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1761238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761238 -389.50437 -389.50437 3.8453641 -96.741231 -53.224143 161.50147 -389.50437 0 1761300 -389.50454 -389.50454 0.28373183 2.1927575 -1.2782695 -0.063292476 -389.50454 0 1761400 -389.50455 -389.50455 -0.24252558 -0.13326736 -0.52006399 -0.07424538 -389.50455 0 1761500 -389.50455 -389.50455 -0.20339421 -0.44869713 0.0058015464 -0.16728704 -389.50455 0 1761600 -389.50455 -389.50455 -0.080220331 -0.10622267 0.072225905 -0.20666423 -389.50455 0 1761700 -389.50455 -389.50455 0.0043951038 -0.0018502336 -0.0058367692 0.020872314 -389.50455 0 1761713 -389.50455 -389.50455 0.028713753 0.036086816 0.025819543 0.0242349 -389.50455 0 Loop time of 0.278554 on 1 procs for 475 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 = -389.504374841 -389.504549492 -389.504549492 Force two-norm initial, final = 0.23348 6.49059e-05 Force max component initial, final = 0.191709 4.2842e-05 Final line search alpha, max atom move = 1 4.2842e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23814 | 0.23814 | 0.23814 | 0.0 | 85.49 Neigh | 0.0052817 | 0.0052817 | 0.0052817 | 0.0 | 1.90 Comm | 0.0085013 | 0.0085013 | 0.0085013 | 0.0 | 3.05 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.12 Other | | 0.02621 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1761713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761713 -389.47857 -389.47857 57.285915 120.62327 -70.321212 121.55568 -389.47857 0 1761800 -389.4787 -389.4787 -1.0673167 -1.7292807 0.56315789 -2.0358273 -389.4787 0 1761900 -389.4787 -389.4787 -0.29722932 -0.044059025 -1.1280718 0.2804429 -389.4787 0 1762000 -389.47871 -389.47871 -1.1370155 -2.5241001 -0.55930096 -0.32764542 -389.47871 0 1762100 -389.47871 -389.47871 -0.32979758 -1.5218977 -0.75945024 1.2919552 -389.47871 0 1762200 -389.47871 -389.47871 -0.012108897 0.051514444 -0.025542794 -0.06229834 -389.47871 0 1762300 -389.47871 -389.47871 0.015617195 0.013658984 0.013655052 0.019537549 -389.47871 0 1762400 -389.47871 -389.47871 -0.011826166 -0.0041439645 -0.014536872 -0.01679766 -389.47871 0 1762500 -389.47871 -389.47871 0.0016297663 0.00044094611 0.00052783542 0.0039205173 -389.47871 0 1762600 -389.47871 -389.47871 3.2692459e-07 -1.4051197e-07 1.0070342e-06 1.1425157e-07 -389.47871 0 1762700 -389.47871 -389.47871 -1.7277584e-08 8.2973608e-08 -1.0667897e-07 -2.8127387e-08 -389.47871 0 1762800 -389.47871 -389.47871 -1.7925e-08 -2.0230294e-09 -3.6535698e-08 -1.5216272e-08 -389.47871 0 1762807 -389.47871 -389.47871 -1.2447358e-10 -2.427834e-09 -7.9291051e-10 2.8473238e-09 -389.47871 0 Loop time of 0.642235 on 1 procs for 1094 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478569413 -389.478707125 -389.478707125 Force two-norm initial, final = 0.221056 5.69573e-12 Force max component initial, final = 0.144295 3.37985e-12 Final line search alpha, max atom move = 1 3.37985e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5549 | 0.5549 | 0.5549 | 0.0 | 86.40 Neigh | 0.0048668 | 0.0048668 | 0.0048668 | 0.0 | 0.76 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 3.04 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.06201 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1762807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762807 -389.46256 -389.46256 58.600441 108.1506 -46.939611 114.59033 -389.46256 0 1762900 -389.46266 -389.46266 0.11195899 -0.7120713 1.0484986 -0.00055029018 -389.46266 0 1763000 -389.46266 -389.46266 -0.1608949 -0.34753431 -0.014420317 -0.12073006 -389.46266 0 1763100 -389.46266 -389.46266 0.044407689 -0.053231443 0.20831067 -0.021856165 -389.46266 0 1763200 -389.46266 -389.46266 -0.0091197515 -0.094141969 0.18676178 -0.11997907 -389.46266 0 1763300 -389.46266 -389.46266 -0.0050574497 0.00079521428 0.012206131 -0.028173695 -389.46266 0 1763400 -389.46266 -389.46266 0.045808353 0.047115859 0.043807284 0.046501917 -389.46266 0 1763500 -389.46266 -389.46266 0.00014675609 0.0065339131 0.00056010506 -0.0066537499 -389.46266 0 1763600 -389.46266 -389.46266 -7.4526867e-05 -7.4795531e-05 -7.5178527e-05 -7.3606544e-05 -389.46266 0 1763700 -389.46266 -389.46266 -7.9127637e-08 -5.091595e-08 9.3295897e-08 -2.7976286e-07 -389.46266 0 1763710 -389.46266 -389.46266 -1.2376278e-07 -8.3472768e-08 -2.1760327e-07 -7.0212289e-08 -389.46266 0 Loop time of 0.536342 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462558644 -389.462658422 -389.462658422 Force two-norm initial, final = 0.196116 2.9143e-10 Force max component initial, final = 0.13604 2.58396e-10 Final line search alpha, max atom move = 1 2.58396e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46011 | 0.46011 | 0.46011 | 0.0 | 85.79 Neigh | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 1.36 Comm | 0.016568 | 0.016568 | 0.016568 | 0.0 | 3.09 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.13 Other | | 0.05151 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1763710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763710 -389.44756 -389.44756 25.570636 -12.490695 -19.273164 108.47577 -389.44756 0 1763800 -389.44762 -389.44762 0.49030428 1.9620902 -0.8763288 0.38515148 -389.44762 0 1763900 -389.44762 -389.44762 -0.077130128 -0.17875588 -0.20005857 0.14742406 -389.44762 0 1764000 -389.44762 -389.44762 -0.002934056 -0.0031498498 -0.0022602044 -0.0033921139 -389.44762 0 1764100 -389.44762 -389.44762 -1.4145604e-06 -1.1260535e-05 -2.2527919e-06 9.2696457e-06 -389.44762 0 1764200 -389.44762 -389.44762 2.6288637e-09 6.6853415e-08 -5.9313862e-08 3.470382e-10 -389.44762 0 1764253 -389.44762 -389.44762 -1.9124805e-10 -4.6228027e-10 -9.6408396e-10 8.5262008e-10 -389.44762 0 Loop time of 0.326175 on 1 procs for 543 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 = -389.447555571 -389.447624932 -389.447624932 Force two-norm initial, final = 0.1324 5.44704e-12 Force max component initial, final = 0.128792 1.2107e-12 Final line search alpha, max atom move = 1 1.2107e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 85.03 Neigh | 0.0073903 | 0.0073903 | 0.0073903 | 0.0 | 2.27 Comm | 0.010126 | 0.010126 | 0.010126 | 0.0 | 3.10 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.12 Other | | 0.03083 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1764253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764253 -389.43329 -389.43329 10.491966 -91.362143 11.471139 111.3669 -389.43329 0 1764300 -389.43336 -389.43336 -1.9796319 5.4780996 -6.1955703 -5.221425 -389.43336 0 1764400 -389.43336 -389.43336 -0.67463179 0.013066854 -1.0802183 -0.95674392 -389.43336 0 1764500 -389.43336 -389.43336 -0.21031806 -0.31858403 -0.031611225 -0.28075891 -389.43336 0 1764600 -389.43336 -389.43336 -0.12359105 -0.043214569 -0.22691813 -0.10064043 -389.43336 0 1764700 -389.43336 -389.43336 -0.013146746 -0.012440106 -4.2415157e-05 -0.026957718 -389.43336 0 1764792 -389.43336 -389.43336 0.02451582 0.026496828 0.024180628 0.022870003 -389.43336 0 Loop time of 0.322676 on 1 procs for 539 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 = -389.433286106 -389.433362255 -389.433362255 Force two-norm initial, final = 0.172102 5.15839e-05 Force max component initial, final = 0.13223 3.14655e-05 Final line search alpha, max atom move = 1 3.14655e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2768 | 0.2768 | 0.2768 | 0.0 | 85.78 Neigh | 0.0048487 | 0.0048487 | 0.0048487 | 0.0 | 1.50 Comm | 0.0099168 | 0.0099168 | 0.0099168 | 0.0 | 3.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.13 Other | | 0.0306 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1764792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764792 -389.42877 -389.42877 -9.5546154 -171.36321 38.082128 104.61723 -389.42877 0 1764800 -389.42882 -389.42882 -1.724358 -0.33778727 -10.467085 5.6317984 -389.42882 0 1764900 -389.42885 -389.42885 -0.60612369 -2.372895 0.64705785 -0.092533917 -389.42885 0 1765000 -389.42885 -389.42885 -0.038493952 -0.31426762 -0.32370383 0.5224896 -389.42885 0 1765100 -389.42885 -389.42885 -0.058951915 -0.28903902 0.51786142 -0.40567814 -389.42885 0 1765200 -389.42885 -389.42885 0.035448799 0.067510329 0.037817591 0.0010184781 -389.42885 0 1765300 -389.42885 -389.42885 0.0033397238 0.0039178645 0.0060226154 7.8691551e-05 -389.42885 0 1765350 -389.42885 -389.42885 0.0018357119 0.0053822418 -0.00049695235 0.00062184613 -389.42885 0 Loop time of 0.33604 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 = -389.428766813 -389.428850628 -389.428850628 Force two-norm initial, final = 0.24302 9.33838e-06 Force max component initial, final = 0.203472 6.39221e-06 Final line search alpha, max atom move = 1 6.39221e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28958 | 0.28958 | 0.28958 | 0.0 | 86.17 Neigh | 0.0047708 | 0.0047708 | 0.0047708 | 0.0 | 1.42 Comm | 0.009892 | 0.009892 | 0.009892 | 0.0 | 2.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.0313 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1765350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765350 -389.43199 -389.43199 80.384777 46.088639 53.609291 141.4564 -389.43199 0 1765400 -389.43211 -389.43211 -0.11904911 -0.38603245 0.16028659 -0.13140149 -389.43211 0 1765500 -389.43212 -389.43212 -0.34961764 -0.22377829 0.11376323 -0.93883786 -389.43212 0 1765600 -389.43212 -389.43212 -0.25255466 -0.22389871 0.03405582 -0.56782108 -389.43212 0 1765700 -389.43212 -389.43212 -0.25392364 -0.19632629 -0.42327891 -0.1421657 -389.43212 0 1765800 -389.43212 -389.43212 -0.026851562 -0.024430323 -0.028769772 -0.027354591 -389.43212 0 1765812 -389.43212 -389.43212 -0.037252297 -0.035802381 -0.041214404 -0.034740105 -389.43212 0 Loop time of 0.292972 on 1 procs for 462 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 = -389.431986844 -389.432116248 -389.432116248 Force two-norm initial, final = 0.18863 7.81004e-05 Force max component initial, final = 0.167962 4.89441e-05 Final line search alpha, max atom move = 1 4.89441e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24433 | 0.24433 | 0.24433 | 0.0 | 83.40 Neigh | 0.011852 | 0.011852 | 0.011852 | 0.0 | 4.05 Comm | 0.0092051 | 0.0092051 | 0.0092051 | 0.0 | 3.14 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.13 Other | | 0.02713 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1765812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765812 -389.43851 -389.43851 148.07678 198.73667 43.63813 201.85554 -389.43851 0 1765900 -389.43886 -389.43886 8.5114492 8.3473607 5.3980814 11.788905 -389.43886 0 1766000 -389.43887 -389.43887 -0.23072667 -0.30259227 -0.11885481 -0.27073294 -389.43887 0 1766100 -389.43887 -389.43887 -0.18328367 -0.42005575 0.10710084 -0.23689609 -389.43887 0 1766200 -389.43887 -389.43887 -0.046233857 -0.050425496 -0.041401044 -0.046875032 -389.43887 0 1766300 -389.43887 -389.43887 -0.0030490391 -0.0016200886 -0.0040342518 -0.0034927771 -389.43887 0 1766397 -389.43887 -389.43887 0.00010848515 1.4066489e-06 0.00016320293 0.00016084586 -389.43887 0 Loop time of 0.362335 on 1 procs for 585 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 = -389.438506377 -389.438874298 -389.438874298 Force two-norm initial, final = 0.341774 3.13742e-07 Force max component initial, final = 0.239708 1.93878e-07 Final line search alpha, max atom move = 1 1.93878e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29798 | 0.29798 | 0.29798 | 0.0 | 82.24 Neigh | 0.019757 | 0.019757 | 0.019757 | 0.0 | 5.45 Comm | 0.011506 | 0.011506 | 0.011506 | 0.0 | 3.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03258 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766397 -389.44743 -389.44743 172.30174 211.68743 22.885446 282.33235 -389.44743 0 1766400 -389.44749 -389.44749 22.606728 23.294594 24.499319 20.026272 -389.44749 0 1766500 -389.44806 -389.44806 -4.8045168 -6.5354831 -6.210014 -1.6680532 -389.44806 0 1766600 -389.44807 -389.44807 -1.4505831 0.06294973 -5.2942924 0.8795933 -389.44807 0 1766700 -389.44807 -389.44807 -0.38795894 -0.17272428 -0.58733522 -0.40381733 -389.44807 0 1766800 -389.44807 -389.44807 -0.04015841 -0.33641167 0.072211688 0.14372475 -389.44807 0 1766900 -389.44807 -389.44807 -0.012268125 -0.01876777 0.045997609 -0.064034212 -389.44807 0 1766911 -389.44807 -389.44807 0.021522693 -0.004756742 0.037718363 0.031606457 -389.44807 0 Loop time of 0.331567 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44742778 -389.44806891 -389.44806891 Force two-norm initial, final = 0.421974 6.59606e-05 Force max component initial, final = 0.335356 4.48239e-05 Final line search alpha, max atom move = 1 4.48239e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26404 | 0.26404 | 0.26404 | 0.0 | 79.63 Neigh | 0.026794 | 0.026794 | 0.026794 | 0.0 | 8.08 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 3.31 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.12 Other | | 0.02929 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1766911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766911 -389.45765 -389.45765 152.67683 137.29333 7.9748609 312.76231 -389.45765 0 1767000 -389.45839 -389.45839 1.6055656 4.4329299 4.4587425 -4.0749755 -389.45839 0 1767100 -389.45842 -389.45842 1.6457738 1.9133245 1.0297086 1.9942882 -389.45842 0 1767200 -389.45842 -389.45842 0.33903937 -0.21302945 0.35075167 0.87939587 -389.45842 0 1767300 -389.45842 -389.45842 0.23394494 0.1347096 -0.453335 1.0204602 -389.45842 0 1767400 -389.45842 -389.45842 -0.075500644 -0.068452103 -0.069831404 -0.088218424 -389.45842 0 1767451 -389.45842 -389.45842 0.0013985096 0.00398125 -0.00040914305 0.00062342187 -389.45842 0 Loop time of 0.357062 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457645116 -389.458418737 -389.458418737 Force two-norm initial, final = 0.407689 7.68255e-06 Force max component initial, final = 0.371609 4.73161e-06 Final line search alpha, max atom move = 1 4.73161e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28535 | 0.28535 | 0.28535 | 0.0 | 79.92 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 7.61 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 3.34 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.12 Other | | 0.03208 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14281 ave 14281 max 14281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14281 Ave neighs/atom = 123.112 Neighbor list builds = 86 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 : 1767451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767451 -389.46672 -389.46672 176.61652 92.424215 24.175552 413.24979 -389.46672 0 1767500 -389.46809 -389.46809 2.230237 -16.164678 27.538426 -4.6830367 -389.46809 0 1767600 -389.46829 -389.46829 -0.58269421 0.67426881 2.0379727 -4.4603241 -389.46829 0 1767700 -389.4683 -389.4683 0.16131255 0.16144712 0.49296454 -0.170474 -389.4683 0 1767800 -389.4683 -389.4683 0.16423201 0.43545932 -0.077785604 0.13502231 -389.4683 0 1767900 -389.4683 -389.4683 -0.012939548 -0.037498568 -0.043450928 0.042130851 -389.4683 0 1768000 -389.4683 -389.4683 -0.00022535765 -0.0018042585 0.0043403746 -0.0032121891 -389.4683 0 1768100 -389.4683 -389.4683 -0.00047200044 -0.00056595321 -0.00021696752 -0.00063308058 -389.4683 0 1768200 -389.4683 -389.4683 -2.0364988e-06 -1.6073505e-06 -2.6041887e-06 -1.897957e-06 -389.4683 0 1768295 -389.4683 -389.4683 -2.8621784e-10 1.7943465e-08 7.2027268e-09 -2.6004845e-08 -389.4683 0 Loop time of 0.529428 on 1 procs for 844 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 = -389.466724465 -389.468295598 -389.468295598 Force two-norm initial, final = 0.506402 3.86596e-11 Force max component initial, final = 0.491157 3.08987e-11 Final line search alpha, max atom move = 1 3.08987e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43121 | 0.43121 | 0.43121 | 0.0 | 81.45 Neigh | 0.032036 | 0.032036 | 0.032036 | 0.0 | 6.05 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 3.26 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.12 Other | | 0.04817 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 105 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 : 1768295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768295 -389.47126 -389.47126 36.460314 -7.9783943 32.425686 84.93365 -389.47126 0 1768300 -389.47128 -389.47128 25.31435 19.158738 0.27407409 56.510237 -389.47128 0 1768400 -389.47131 -389.47131 1.6746846 1.5708781 1.9292542 1.5239215 -389.47131 0 1768500 -389.47131 -389.47131 -0.090885871 -0.23232485 -0.15537225 0.11503948 -389.47131 0 1768600 -389.47131 -389.47131 0.1359606 0.11928474 0.16536768 0.12322938 -389.47131 0 1768700 -389.47131 -389.47131 -0.0077326473 -0.019787256 -0.010682763 0.0072720772 -389.47131 0 1768800 -389.47131 -389.47131 -1.5609241e-07 4.6972706e-05 5.1494196e-05 -9.8935179e-05 -389.47131 0 1768900 -389.47131 -389.47131 3.8680327e-08 -8.0362579e-07 -1.0962463e-06 2.015913e-06 -389.47131 0 1768955 -389.47131 -389.47131 -8.9389246e-08 -8.3401626e-08 -9.7832257e-08 -8.6933855e-08 -389.47131 0 Loop time of 0.41633 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 = -389.471256401 -389.471307544 -389.471307544 Force two-norm initial, final = 0.108932 1.85051e-10 Force max component initial, final = 0.10099 1.16334e-10 Final line search alpha, max atom move = 1 1.16334e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34905 | 0.34905 | 0.34905 | 0.0 | 83.84 Neigh | 0.013957 | 0.013957 | 0.013957 | 0.0 | 3.35 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 3.14 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.12 Other | | 0.03959 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14287 ave 14287 max 14287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14287 Ave neighs/atom = 123.164 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 : 1768955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768955 -389.45921 -389.45921 -134.77895 -111.84724 21.090521 -313.58012 -389.45921 0 1769000 -389.45989 -389.45989 -14.358674 -50.668237 -9.4644138 17.05663 -389.45989 0 1769100 -389.46013 -389.46013 -0.70721047 0.62800506 -1.2605161 -1.4891203 -389.46013 0 1769200 -389.46014 -389.46014 -0.2740349 -0.26943311 -0.42494009 -0.12773149 -389.46014 0 1769300 -389.46014 -389.46014 -0.31738291 -0.45522614 -0.57162741 0.07470482 -389.46014 0 1769400 -389.46014 -389.46014 0.088385308 0.10707918 0.070887318 0.087189427 -389.46014 0 1769500 -389.46014 -389.46014 0.00019124668 0.00064272532 0.00034134939 -0.00041033467 -389.46014 0 1769600 -389.46014 -389.46014 3.609216e-05 0.00010500247 -3.6655798e-05 3.9929807e-05 -389.46014 0 1769700 -389.46014 -389.46014 -2.0176615e-08 -2.2215236e-06 5.134845e-06 -2.9738513e-06 -389.46014 0 1769800 -389.46014 -389.46014 -1.7915703e-09 8.8239344e-09 -1.9361352e-08 5.1627065e-09 -389.46014 0 1769860 -389.46014 -389.46014 -9.3517909e-10 -2.4815985e-09 -5.4310852e-11 -2.6962793e-10 -389.46014 0 Loop time of 0.567329 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 = -389.459206502 -389.460141471 -389.460141471 Force two-norm initial, final = 0.398243 4.60551e-12 Force max component initial, final = 0.372888 2.94973e-12 Final line search alpha, max atom move = 1 2.94973e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46677 | 0.46677 | 0.46677 | 0.0 | 82.28 Neigh | 0.030007 | 0.030007 | 0.030007 | 0.0 | 5.29 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 3.19 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.13 Other | | 0.0516 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 123.233 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769860 -389.433 -389.433 -135.9443 -124.99716 17.981934 -300.81769 -389.433 0 1769900 -389.43358 -389.43358 6.9057676 6.0864274 7.9733889 6.6574864 -389.43358 0 1770000 -389.43364 -389.43364 4.3641994 2.748749 5.9054193 4.4384297 -389.43364 0 1770100 -389.43365 -389.43365 -1.2036648 -2.4468053 1.0395605 -2.2037497 -389.43365 0 1770200 -389.43365 -389.43365 -0.38107157 -0.3192309 -0.73867515 -0.085308661 -389.43365 0 1770300 -389.43365 -389.43365 -0.0097347573 -0.013950681 -0.0035870057 -0.011666585 -389.43365 0 1770400 -389.43365 -389.43365 -0.0099352697 -0.044188993 0.0070581454 0.0073250385 -389.43365 0 1770500 -389.43365 -389.43365 -0.0049440789 0.0079315839 -0.010078898 -0.012684922 -389.43365 0 1770600 -389.43365 -389.43365 -2.2580893e-05 0.00015455541 0.00030279163 -0.00052508972 -389.43365 0 1770700 -389.43365 -389.43365 4.4410337e-07 -1.711176e-06 4.5982653e-07 2.5836596e-06 -389.43365 0 1770732 -389.43365 -389.43365 1.6888428e-09 -9.6056902e-09 -5.2268345e-09 1.9899053e-08 -389.43365 0 Loop time of 0.539649 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43299981 -389.433645268 -389.433645268 Force two-norm initial, final = 0.389637 2.3241e-10 Force max component initial, final = 0.357583 6.05632e-11 Final line search alpha, max atom move = 1 6.05632e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45235 | 0.45235 | 0.45235 | 0.0 | 83.82 Neigh | 0.020632 | 0.020632 | 0.020632 | 0.0 | 3.82 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.09 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.13 Other | | 0.04918 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14279 ave 14279 max 14279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14279 Ave neighs/atom = 123.095 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 : 1770732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770732 -389.38382 -389.38382 -54.86298 -122.13845 12.475636 -54.926128 -389.38382 0 1770800 -389.38412 -389.38412 1.69131 1.5103727 1.4489167 2.1146406 -389.38412 0 1770900 -389.38412 -389.38412 -0.032747569 -0.02521867 -0.04721614 -0.025807898 -389.38412 0 1771000 -389.38412 -389.38412 -0.027670488 0.010253145 -0.045010816 -0.048253794 -389.38412 0 1771100 -389.38412 -389.38412 -0.0046923177 -0.022392193 0.00084504566 0.0074701946 -389.38412 0 1771200 -389.38412 -389.38412 -7.4207416e-06 -0.00024399812 6.386531e-06 0.00021534937 -389.38412 0 1771300 -389.38412 -389.38412 1.0955078e-08 2.2380443e-07 -1.4380222e-07 -4.7136973e-08 -389.38412 0 1771373 -389.38412 -389.38412 -1.0113185e-08 -5.8194651e-09 -1.146841e-08 -1.3051679e-08 -389.38412 0 Loop time of 0.380306 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383819405 -389.384119373 -389.384119373 Force two-norm initial, final = 0.173974 2.31789e-11 Force max component initial, final = 0.145146 1.55098e-11 Final line search alpha, max atom move = 1 1.55098e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33076 | 0.33076 | 0.33076 | 0.0 | 86.97 Neigh | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.45 Comm | 0.011299 | 0.011299 | 0.011299 | 0.0 | 2.97 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.13 Other | | 0.03593 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 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 : 1771373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771373 -389.30632 -389.30632 89.823738 -38.512296 13.064845 294.91867 -389.30632 0 1771400 -389.30843 -389.30843 -11.278107 -11.062663 -11.522159 -11.249501 -389.30843 0 1771500 -389.30858 -389.30858 0.43384229 -0.20930277 0.8853615 0.62546815 -389.30858 0 1771600 -389.30859 -389.30859 -0.52736244 -0.79549409 -0.57999855 -0.20659467 -389.30859 0 1771700 -389.30859 -389.30859 -0.089798114 -0.082944419 0.022653204 -0.20910313 -389.30859 0 1771800 -389.30859 -389.30859 -0.0025896742 -0.0058352035 0.0020875846 -0.0040214038 -389.30859 0 1771900 -389.30859 -389.30859 -0.0003869054 -0.00049803938 -0.00020375749 -0.00045891931 -389.30859 0 1772000 -389.30859 -389.30859 1.3475157e-07 3.5490827e-07 4.6465625e-07 -4.153098e-07 -389.30859 0 1772068 -389.30859 -389.30859 -5.7333886e-07 -1.2412154e-06 1.0538593e-06 -1.5326605e-06 -389.30859 0 Loop time of 0.432983 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 = -389.306321302 -389.308585404 -389.308585404 Force two-norm initial, final = 0.391895 2.77459e-09 Force max component initial, final = 0.350453 1.82096e-09 Final line search alpha, max atom move = 1 1.82096e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 84.27 Neigh | 0.012877 | 0.012877 | 0.012877 | 0.0 | 2.97 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 3.31 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.12 Other | | 0.04026 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 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 : 1772068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772068 -389.20757 -389.20757 186.13283 42.657034 21.051817 494.68964 -389.20757 0 1772100 -389.21153 -389.21153 -7.0403806 -3.0481804 -10.644536 -7.4284258 -389.21153 0 1772200 -389.21166 -389.21166 -0.57514339 0.35067926 0.014060759 -2.0901702 -389.21166 0 1772300 -389.21166 -389.21166 0.16047938 0.35254574 0.16495407 -0.036061675 -389.21166 0 1772400 -389.21166 -389.21166 0.088216638 0.070290955 -0.3174181 0.51177706 -389.21166 0 1772500 -389.21166 -389.21166 0.0021627014 0.0079977765 0.031150431 -0.032660103 -389.21166 0 1772546 -389.21166 -389.21166 0.00041159092 -0.0012406252 -0.0035573286 0.0060327266 -389.21166 0 Loop time of 0.304626 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207567342 -389.211656939 -389.211656939 Force two-norm initial, final = 0.636645 9.14066e-06 Force max component initial, final = 0.587953 7.16926e-06 Final line search alpha, max atom move = 1 7.16926e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24511 | 0.24511 | 0.24511 | 0.0 | 80.46 Neigh | 0.022453 | 0.022453 | 0.022453 | 0.0 | 7.37 Comm | 0.0098643 | 0.0098643 | 0.0098643 | 0.0 | 3.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.11 Other | | 0.02678 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 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 : 1772546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772546 -389.09535 -389.09535 314.25552 182.93054 71.487736 688.34827 -389.09535 0 1772600 -389.10184 -389.10184 -4.2946726 -6.0021626 -0.34938508 -6.5324702 -389.10184 0 1772700 -389.10193 -389.10193 0.01901012 0.89069389 -1.0066631 0.17299955 -389.10193 0 1772800 -389.10194 -389.10194 0.035281365 0.47337923 -0.23868091 -0.12885423 -389.10194 0 1772900 -389.10194 -389.10194 0.002258834 0.0059830055 0.0037213134 -0.002927817 -389.10194 0 1773000 -389.10194 -389.10194 -0.0015262558 -0.00036782285 0.005514186 -0.0097251305 -389.10194 0 1773100 -389.10194 -389.10194 -5.4820268e-06 -5.6312426e-06 -5.8457578e-06 -4.9690799e-06 -389.10194 0 1773200 -389.10194 -389.10194 -8.7554302e-09 -8.7823985e-09 1.040112e-08 -2.7885012e-08 -389.10194 0 1773211 -389.10194 -389.10194 1.1767606e-07 1.2710972e-07 1.212371e-07 1.0468137e-07 -389.10194 0 Loop time of 0.41541 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095354193 -389.101938423 -389.101938423 Force two-norm initial, final = 0.901753 3.78573e-10 Force max component initial, final = 0.818322 1.51186e-10 Final line search alpha, max atom move = 1 1.51186e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34316 | 0.34316 | 0.34316 | 0.0 | 82.61 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 5.14 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 3.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.12 Other | | 0.0372 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14367 Ave neighs/atom = 123.853 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773211 -388.98126 -388.98126 454.97047 358.4939 153.15752 853.26 -388.98126 0 1773300 -388.99041 -388.99041 -3.9343218 -4.7795691 -8.6467803 1.623384 -388.99041 0 1773400 -388.99051 -388.99051 0.07539893 -0.81791992 0.87316995 0.17094676 -388.99051 0 1773500 -388.99051 -388.99051 0.91216606 2.5647852 0.45675524 -0.28504223 -388.99051 0 1773600 -388.99051 -388.99051 -0.1473666 -0.015715902 -0.11516822 -0.31121567 -388.99051 0 1773700 -388.99051 -388.99051 -0.16770098 -0.33716039 -0.42246311 0.25652058 -388.99051 0 1773798 -388.99051 -388.99051 -0.0067712557 -0.014225389 0.0055691329 -0.011657511 -388.99051 0 Loop time of 0.486788 on 1 procs for 587 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 = -388.981263687 -388.990512876 -388.990512876 Force two-norm initial, final = 1.16745 3.20639e-05 Force max component initial, final = 1.0148 1.69283e-05 Final line search alpha, max atom move = 1 1.69283e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40989 | 0.40989 | 0.40989 | 0.0 | 84.20 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 5.96 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 2.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.03461 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 1773798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773798 -388.87369 -388.87369 410.26687 271.72404 99.604338 859.47225 -388.87369 0 1773800 -388.87428 -388.87428 -36.286198 16.089664 66.078144 -191.0264 -388.87428 0 1773900 -388.88286 -388.88286 -1.4587666 -2.038853 -0.89803713 -1.4394096 -388.88286 0 1774000 -388.88292 -388.88292 -2.1675328 1.7145844 -7.5002586 -0.7169241 -388.88292 0 1774100 -388.88292 -388.88292 -0.24229325 -0.097870829 -0.94949242 0.32048351 -388.88292 0 1774200 -388.88292 -388.88292 -0.0014425113 0.0067387396 -0.0045680382 -0.0064982352 -388.88292 0 1774300 -388.88292 -388.88292 0.00087751359 0.034192572 -0.01617077 -0.015389261 -388.88292 0 1774400 -388.88292 -388.88292 0.0067586349 0.006222911 0.0074551246 0.0065978691 -388.88292 0 1774500 -388.88292 -388.88292 0.00065003534 0.00027562811 0.0008936508 0.00078082709 -388.88292 0 1774600 -388.88292 -388.88292 3.0166467e-05 0.0001318982 -8.5589095e-05 4.4190298e-05 -388.88292 0 1774630 -388.88292 -388.88292 -1.4428111e-05 -7.7607178e-05 7.2620929e-05 -3.8298083e-05 -388.88292 0 Loop time of 0.52364 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.873692282 -388.882923678 -388.882923678 Force two-norm initial, final = 1.12988 1.35703e-07 Force max component initial, final = 1.02282 9.24156e-08 Final line search alpha, max atom move = 1 9.24156e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42581 | 0.42581 | 0.42581 | 0.0 | 81.32 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 6.27 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 3.28 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.12 Other | | 0.04703 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 1774630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774630 -388.76939 -388.76939 409.64834 269.67776 90.095208 869.17204 -388.76939 0 1774700 -388.77938 -388.77938 -5.2197387 -6.7550757 4.3266809 -13.230821 -388.77938 0 1774800 -388.77957 -388.77957 0.14915348 -0.3776617 1.2712441 -0.44612196 -388.77957 0 1774900 -388.77958 -388.77958 -0.39684119 -4.8809935 3.3881989 0.30227106 -388.77958 0 1775000 -388.77958 -388.77958 -0.028434168 0.2873533 -0.23461486 -0.13804094 -388.77958 0 1775089 -388.77958 -388.77958 0.0033750448 0.005970314 -0.0094238973 0.013578718 -388.77958 0 Loop time of 0.316005 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.769390568 -388.779579501 -388.779579501 Force two-norm initial, final = 1.13732 2.17937e-05 Force max component initial, final = 1.03496 1.61671e-05 Final line search alpha, max atom move = 1 1.61671e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23783 | 0.23783 | 0.23783 | 0.0 | 75.26 Neigh | 0.039805 | 0.039805 | 0.039805 | 0.0 | 12.60 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 3.54 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.0268 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775089 -388.67807 -388.67807 478.35989 392.25324 148.31689 894.50953 -388.67807 0 1775100 -388.68778 -388.68778 -96.154083 -91.626581 -91.378854 -105.45681 -388.68778 0 1775200 -388.69117 -388.69117 -3.1207468 -0.29971222 -7.9256867 -1.1368416 -388.69117 0 1775300 -388.69138 -388.69138 2.6413971 2.8460293 2.7119981 2.3661639 -388.69138 0 1775400 -388.69139 -388.69139 -0.46651258 -0.20175138 -0.66308828 -0.53469807 -388.69139 0 1775500 -388.69139 -388.69139 0.035524931 0.13900875 0.081393504 -0.11382746 -388.69139 0 1775600 -388.69139 -388.69139 -0.013040942 -0.011176778 -0.018062579 -0.0098834701 -388.69139 0 1775700 -388.69139 -388.69139 -0.00032943687 -0.0010383121 0.00046722623 -0.00041722478 -388.69139 0 1775800 -388.69139 -388.69139 7.1432767e-06 -2.054369e-05 2.3556639e-06 3.9617856e-05 -388.69139 0 1775900 -388.69139 -388.69139 3.9369189e-09 -3.9950055e-08 5.0613353e-09 4.6699476e-08 -388.69139 0 1775990 -388.69139 -388.69139 -7.4876342e-09 2.1785956e-09 -4.241387e-09 -2.0400111e-08 -388.69139 0 Loop time of 0.551967 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 = -388.678072435 -388.69138691 -388.69138691 Force two-norm initial, final = 1.22194 2.7108e-11 Force max component initial, final = 1.06585 2.43059e-11 Final line search alpha, max atom move = 1 2.43059e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45535 | 0.45535 | 0.45535 | 0.0 | 82.50 Neigh | 0.027942 | 0.027942 | 0.027942 | 0.0 | 5.06 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.17 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.05035 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775990 -388.6153 -388.6153 462.4485 433.11747 207.75598 746.47206 -388.6153 0 1776000 -388.6246 -388.6246 442.18697 443.33896 512.50598 370.71598 -388.6246 0 1776100 -388.63238 -388.63238 -76.426915 24.664301 -128.47229 -125.47275 -388.63238 0 1776200 -388.63319 -388.63319 -0.36798235 0.054115605 -0.50046615 -0.6575965 -388.63319 0 1776300 -388.63325 -388.63325 -1.4681231 -2.721656 -6.7249109 5.0421975 -388.63325 0 1776400 -388.63326 -388.63326 -0.051240917 -0.092804583 -0.011545469 -0.049372698 -388.63326 0 1776500 -388.63326 -388.63326 -0.19435789 -0.098117667 -0.2338821 -0.25107392 -388.63326 0 1776600 -388.63326 -388.63326 -0.083879608 0.019659342 -0.20331422 -0.067983944 -388.63326 0 1776700 -388.63326 -388.63326 0.12211343 0.077261651 0.17267102 0.11640762 -388.63326 0 1776800 -388.63326 -388.63326 -0.00084568383 -0.028466818 -0.0021064909 0.028036257 -388.63326 0 1776900 -388.63326 -388.63326 0.001900815 0.0019659289 0.002154757 0.0015817591 -388.63326 0 1777000 -388.63326 -388.63326 0.00014935921 0.00014697943 0.00016663153 0.00013446667 -388.63326 0 1777100 -388.63326 -388.63326 -5.3677012e-07 -6.744748e-06 -4.2034047e-07 5.5547781e-06 -388.63326 0 1777200 -388.63326 -388.63326 -1.521447e-09 -2.496079e-09 1.1497389e-08 -1.3565651e-08 -388.63326 0 1777247 -388.63326 -388.63326 -1.0012475e-09 -1.8088883e-09 5.4013768e-10 -1.7349917e-09 -388.63326 0 Loop time of 0.802554 on 1 procs for 1257 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615299182 -388.633262516 -388.633262516 Force two-norm initial, final = 1.0955 5.41856e-12 Force max component initial, final = 0.890357 2.16307e-12 Final line search alpha, max atom move = 1 2.16307e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64713 | 0.64713 | 0.64713 | 0.0 | 80.63 Neigh | 0.054872 | 0.054872 | 0.054872 | 0.0 | 6.84 Comm | 0.026527 | 0.026527 | 0.026527 | 0.0 | 3.31 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.12 Other | | 0.07285 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14184 ave 14184 max 14184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14184 Ave neighs/atom = 122.276 Neighbor list builds = 183 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 : 1777247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777247 -388.59982 -388.59982 357.66369 395.12766 215.13287 462.73055 -388.59982 0 1777300 -388.61316 -388.61316 -25.250144 -51.862831 -24.59361 0.70600973 -388.61316 0 1777400 -388.61525 -388.61525 0.44780486 2.8178571 0.99517817 -2.4696207 -388.61525 0 1777500 -388.61552 -388.61552 0.40095867 0.12035189 0.88329626 0.19922786 -388.61552 0 1777600 -388.61553 -388.61553 0.21159134 0.27714541 -0.16388672 0.52151533 -388.61553 0 1777700 -388.61553 -388.61553 0.017518252 -0.11298273 0.065418528 0.10011895 -388.61553 0 1777778 -388.61553 -388.61553 3.7597683e-05 0.00057508592 8.0634983e-05 -0.00054292785 -388.61553 0 Loop time of 0.360785 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599816724 -388.615526052 -388.615526052 Force two-norm initial, final = 0.798922 4.98648e-06 Force max component initial, final = 0.553146 1.19857e-06 Final line search alpha, max atom move = 1 1.19857e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26942 | 0.26942 | 0.26942 | 0.0 | 74.68 Neigh | 0.047938 | 0.047938 | 0.047938 | 0.0 | 13.29 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.12 Other | | 0.03009 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777778 -388.61343 -388.61343 457.20137 508.61224 121.93969 741.05219 -388.61343 0 1777800 -388.62303 -388.62303 35.93891 55.132271 -32.198842 84.883301 -388.62303 0 1777900 -388.6312 -388.6312 -70.851602 -79.641764 -171.92716 39.01412 -388.6312 0 1778000 -388.63151 -388.63151 -0.57109514 -0.6886201 -0.75827671 -0.2663886 -388.63151 0 1778100 -388.63152 -388.63152 -0.15847664 -0.099064713 -0.36469473 -0.011670488 -388.63152 0 1778200 -388.63152 -388.63152 0.17311826 0.089205015 0.23916768 0.1909821 -388.63152 0 1778300 -388.63152 -388.63152 -0.0079834859 -0.034115374 0.05906161 -0.048896694 -388.63152 0 1778400 -388.63152 -388.63152 -0.0085790121 0.0034429213 -0.0053716593 -0.023808298 -388.63152 0 1778500 -388.63152 -388.63152 0.00027086093 -0.001311127 0.0023231353 -0.00019942548 -388.63152 0 1778600 -388.63152 -388.63152 2.5282097e-05 -2.9262688e-05 0.00017559337 -7.0484387e-05 -388.63152 0 1778689 -388.63152 -388.63152 -1.1595045e-07 -8.9207942e-08 -2.9950048e-07 4.0857061e-08 -388.63152 0 Loop time of 0.57078 on 1 procs for 911 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613431998 -388.631519682 -388.631519682 Force two-norm initial, final = 1.10224 5.75707e-10 Force max component initial, final = 0.887404 3.59524e-10 Final line search alpha, max atom move = 1 3.59524e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45852 | 0.45852 | 0.45852 | 0.0 | 80.33 Neigh | 0.041718 | 0.041718 | 0.041718 | 0.0 | 7.31 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 3.33 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.12 Other | | 0.05071 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 139 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 : 1778689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778689 -388.65501 -388.65501 237.03424 285.50105 76.890757 348.71093 -388.65501 0 1778700 -388.6565 -388.6565 -107.66696 -160.08431 -130.98531 -31.931281 -388.6565 0 1778800 -388.6573 -388.6573 -0.99209454 -3.5387015 -2.7919196 3.3543374 -388.6573 0 1778900 -388.65733 -388.65733 -0.054717275 -0.056334623 -0.25726059 0.14944339 -388.65733 0 1779000 -388.65733 -388.65733 -0.05736639 -0.074995549 -0.049581246 -0.047522375 -388.65733 0 1779100 -388.65733 -388.65733 0.034208169 0.028266459 0.05356993 0.020788117 -388.65733 0 1779200 -388.65733 -388.65733 -0.00074308141 0.00051641012 -0.0013923005 -0.0013533539 -388.65733 0 1779300 -388.65733 -388.65733 2.9103092e-06 2.6674971e-06 3.0208923e-06 3.0425381e-06 -388.65733 0 1779400 -388.65733 -388.65733 -1.9283637e-08 -2.1836808e-08 -1.782994e-08 -1.8184164e-08 -388.65733 0 1779472 -388.65733 -388.65733 3.4017571e-09 4.5784435e-09 8.2455456e-09 -2.618718e-09 -388.65733 0 Loop time of 0.475928 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655013531 -388.657327445 -388.657327445 Force two-norm initial, final = 0.556868 1.73515e-11 Force max component initial, final = 0.418424 9.90048e-12 Final line search alpha, max atom move = 1 9.90048e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3923 | 0.3923 | 0.3923 | 0.0 | 82.43 Neigh | 0.024183 | 0.024183 | 0.024183 | 0.0 | 5.08 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.19 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.13 Other | | 0.04353 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1779472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779472 -388.67443 -388.67443 157.1547 184.02676 55.366181 232.07116 -388.67443 0 1779500 -388.67515 -388.67515 7.3209884 14.956867 -0.0099191166 7.0160175 -388.67515 0 1779600 -388.67533 -388.67533 -18.476987 -29.507674 -7.925363 -17.997924 -388.67533 0 1779700 -388.67533 -388.67533 0.65127872 0.42365281 -0.10056554 1.6307489 -388.67533 0 1779800 -388.67533 -388.67533 -0.036991118 -0.024900437 -0.042970497 -0.043102421 -388.67533 0 1779900 -388.67533 -388.67533 3.7244414e-05 -0.00025181991 -1.1078654e-05 0.0003746318 -388.67533 0 1780000 -388.67533 -388.67533 -2.410301e-06 -6.7272472e-05 -8.0812007e-05 0.00014085358 -388.67533 0 1780100 -388.67533 -388.67533 2.7013606e-08 1.7340423e-07 -2.4543192e-07 1.5306851e-07 -388.67533 0 1780200 -388.67533 -388.67533 -1.4791413e-08 -5.3587296e-09 -1.4957548e-08 -2.4057961e-08 -388.67533 0 1780300 -388.67533 -388.67533 -5.7456984e-09 -1.8666155e-08 8.6670534e-09 -7.2379934e-09 -388.67533 0 1780371 -388.67533 -388.67533 1.489518e-09 1.9554797e-09 6.2796094e-10 1.8851134e-09 -388.67533 0 Loop time of 0.54183 on 1 procs for 899 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 = -388.674426647 -388.675331396 -388.675331396 Force two-norm initial, final = 0.367079 6.75585e-12 Force max component initial, final = 0.278627 2.34827e-12 Final line search alpha, max atom move = 1 2.34827e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45815 | 0.45815 | 0.45815 | 0.0 | 84.56 Neigh | 0.01427 | 0.01427 | 0.01427 | 0.0 | 2.63 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 3.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.05158 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1780371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780371 -388.68148 -388.68148 56.458394 66.433463 20.04449 82.89723 -388.68148 0 1780400 -388.68157 -388.68157 -7.6398767 -25.763978 11.102835 -8.2584867 -388.68157 0 1780500 -388.6816 -388.6816 0.11071446 0.16438391 -0.086492855 0.25425233 -388.6816 0 1780600 -388.6816 -388.6816 0.018491685 -0.076334408 0.015268149 0.11654132 -388.6816 0 1780676 -388.6816 -388.6816 0.00079108409 0.0066121278 -0.0021890164 -0.0020498592 -388.6816 0 Loop time of 0.178842 on 1 procs for 305 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 = -388.681484779 -388.681595457 -388.681595457 Force two-norm initial, final = 0.131699 9.8961e-06 Force max component initial, final = 0.0995624 7.94196e-06 Final line search alpha, max atom move = 1 7.94196e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15164 | 0.15164 | 0.15164 | 0.0 | 84.79 Neigh | 0.0041978 | 0.0041978 | 0.0041978 | 0.0 | 2.35 Comm | 0.0056448 | 0.0056448 | 0.0056448 | 0.0 | 3.16 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.12 Other | | 0.01709 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1780676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780676 -388.67479 -388.67479 -60.007607 -70.971024 -21.319976 -87.731821 -388.67479 0 1780700 -388.6749 -388.6749 0.32092026 -3.4331353 14.411437 -10.015541 -388.6749 0 1780800 -388.67492 -388.67492 1.1003156 0.67328932 0.94705747 1.6806 -388.67492 0 1780900 -388.67492 -388.67492 0.6892161 0.73666424 0.79546886 0.53551521 -388.67492 0 1781000 -388.67492 -388.67492 0.48408186 0.55633803 0.67465607 0.22125146 -388.67492 0 1781100 -388.67492 -388.67492 0.03587334 0.042333117 0.04147385 0.023813055 -388.67492 0 1781145 -388.67492 -388.67492 -0.0094000856 -0.02081456 0.0029419162 -0.010327613 -388.67492 0 Loop time of 0.276533 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674794348 -388.674918556 -388.674918556 Force two-norm initial, final = 0.139892 2.88453e-05 Force max component initial, final = 0.105382 2.50001e-05 Final line search alpha, max atom move = 1 2.50001e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23354 | 0.23354 | 0.23354 | 0.0 | 84.45 Neigh | 0.0071969 | 0.0071969 | 0.0071969 | 0.0 | 2.60 Comm | 0.0087254 | 0.0087254 | 0.0087254 | 0.0 | 3.16 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.0266 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781145 -388.65574 -388.65574 -149.50147 -178.29658 -53.21218 -216.99566 -388.65574 0 1781200 -388.65655 -388.65655 -4.6454058 -0.063459942 -3.2272706 -10.645487 -388.65655 0 1781300 -388.65659 -388.65659 -0.36003468 -0.47657913 -0.70285546 0.099330548 -388.65659 0 1781400 -388.65659 -388.65659 -0.17154079 0.02144261 -0.33426148 -0.20180349 -388.65659 0 1781500 -388.65659 -388.65659 0.028936742 0.08772688 0.036308966 -0.03722562 -388.65659 0 1781600 -388.65659 -388.65659 -0.027746337 -0.012081189 -0.031634208 -0.039523613 -388.65659 0 1781700 -388.65659 -388.65659 0.00062380791 0.00061987888 0.00060133678 0.00065020807 -388.65659 0 1781800 -388.65659 -388.65659 7.9554971e-05 7.1304624e-05 0.00012223475 4.5125537e-05 -388.65659 0 1781886 -388.65659 -388.65659 -3.2927532e-06 -7.0746012e-06 -5.7104363e-06 2.9067781e-06 -388.65659 0 Loop time of 0.440381 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655739455 -388.656590139 -388.656590139 Force two-norm initial, final = 0.348102 1.15236e-08 Force max component initial, final = 0.260617 8.49493e-09 Final line search alpha, max atom move = 1 8.49493e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3701 | 0.3701 | 0.3701 | 0.0 | 84.04 Neigh | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.15 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.04145 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1781886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781886 -388.62872 -388.62872 -201.65443 -236.44438 -72.495143 -296.02378 -388.62872 0 1781900 -388.62992 -388.62992 -182.77666 -150.03725 -243.49372 -154.79902 -388.62992 0 1782000 -388.63063 -388.63063 -2.5848113 16.564829 -13.367377 -10.951885 -388.63063 0 1782100 -388.63065 -388.63065 3.2626417 7.3738841 1.691132 0.72290901 -388.63065 0 1782200 -388.63065 -388.63065 1.6650368 4.2179265 -0.095492335 0.87267628 -388.63065 0 1782300 -388.63066 -388.63066 0.21230998 0.18636157 0.19179563 0.25877274 -388.63066 0 1782381 -388.63066 -388.63066 -0.028467055 -0.031535911 -0.026533265 -0.027331989 -388.63066 0 Loop time of 0.327494 on 1 procs for 495 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 = -388.628723241 -388.630661452 -388.630661452 Force two-norm initial, final = 0.46986 6.92401e-05 Force max component initial, final = 0.355404 3.78483e-05 Final line search alpha, max atom move = 1 3.78483e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24876 | 0.24876 | 0.24876 | 0.0 | 75.96 Neigh | 0.038627 | 0.038627 | 0.038627 | 0.0 | 11.79 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 3.51 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.11 Other | | 0.02815 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 129 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 : 1782381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782381 -388.60419 -388.60419 -360.80751 -526.60621 -81.055258 -474.76107 -388.60419 0 1782400 -388.6083 -388.6083 250.35932 230.13056 289.61933 231.32806 -388.6083 0 1782500 -388.61033 -388.61033 16.789573 45.829465 -10.391298 14.930553 -388.61033 0 1782600 -388.61036 -388.61036 -1.1847137 0.61437134 -0.8364278 -3.3320847 -388.61036 0 1782700 -388.61036 -388.61036 0.48256645 0.71514085 0.33544517 0.39711332 -388.61036 0 1782800 -388.61036 -388.61036 0.24623281 -0.093696068 0.43242121 0.3999733 -388.61036 0 1782900 -388.61036 -388.61036 0.26360741 0.59650112 0.016735599 0.17758551 -388.61036 0 1783000 -388.61036 -388.61036 -0.10734165 -0.0065140368 -0.17348135 -0.14202955 -388.61036 0 1783100 -388.61036 -388.61036 0.000369709 -0.0064988116 0.00012550892 0.0074824297 -388.61036 0 1783200 -388.61036 -388.61036 3.8486065e-05 -1.0907434e-05 5.1018016e-05 7.5347612e-05 -388.61036 0 1783259 -388.61036 -388.61036 -1.9967097e-06 -1.2677398e-06 -4.9589837e-06 2.3659453e-07 -388.61036 0 Loop time of 0.536783 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 = -388.604188302 -388.610356679 -388.610356679 Force two-norm initial, final = 0.866294 1.54376e-08 Force max component initial, final = 0.631861 5.94216e-09 Final line search alpha, max atom move = 1 5.94216e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44282 | 0.44282 | 0.44282 | 0.0 | 82.50 Neigh | 0.025963 | 0.025963 | 0.025963 | 0.0 | 4.84 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.24 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.12 Other | | 0.0498 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783259 -388.59631 -388.59631 -384.53533 -417.38932 -163.88563 -572.33105 -388.59631 0 1783300 -388.62006 -388.62006 -107.91672 126.12054 -145.16782 -304.70289 -388.62006 0 1783400 -388.63733 -388.63733 103.62425 -32.347383 206.50406 136.71609 -388.63733 0 1783500 -388.63774 -388.63774 -2.7626218 -0.46685537 0.12181534 -7.9428253 -388.63774 0 1783600 -388.63776 -388.63776 -0.94352635 -1.0340035 -2.1564821 0.35990653 -388.63776 0 1783700 -388.63778 -388.63778 -0.074146536 -0.046634286 -0.12305791 -0.052747415 -388.63778 0 1783800 -388.63778 -388.63778 0.055129031 0.1068023 -0.069000435 0.12758523 -388.63778 0 1783900 -388.63778 -388.63778 0.081745141 0.076016735 0.14187774 0.027340952 -388.63778 0 1783960 -388.63778 -388.63778 0.019594125 0.084220802 -0.0088891927 -0.016549235 -388.63778 0 Loop time of 0.464507 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596305787 -388.637782703 -388.637782703 Force two-norm initial, final = 0.885465 0.000105699 Force max component initial, final = 0.68597 0.000100558 Final line search alpha, max atom move = 1 0.000100558 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35359 | 0.35359 | 0.35359 | 0.0 | 76.12 Neigh | 0.053912 | 0.053912 | 0.053912 | 0.0 | 11.61 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 3.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.04013 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14226 ave 14226 max 14226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14226 Ave neighs/atom = 122.638 Neighbor list builds = 185 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783960 -388.68338 -388.68338 -488.79543 -411.81057 -240.38808 -814.18765 -388.68338 0 1784000 -388.6966 -388.6966 -62.736113 11.716949 -106.63175 -93.293544 -388.6966 0 1784100 -388.69826 -388.69826 -47.205286 -72.196691 -64.045261 -5.3739051 -388.69826 0 1784200 -388.69839 -388.69839 0.42299352 0.17285772 0.67991556 0.41620728 -388.69839 0 1784300 -388.69839 -388.69839 -0.34898443 -0.27153133 -0.65128372 -0.12413824 -388.69839 0 1784400 -388.69839 -388.69839 -0.022585697 -0.026259096 -0.020148021 -0.021349974 -388.69839 0 1784451 -388.69839 -388.69839 0.032176194 0.051829652 0.0058125456 0.038886384 -388.69839 0 Loop time of 0.341545 on 1 procs for 491 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 = -388.683382467 -388.698392363 -388.698392363 Force two-norm initial, final = 1.15432 8.10646e-05 Force max component initial, final = 0.972564 6.18304e-05 Final line search alpha, max atom move = 1 6.18304e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25295 | 0.25295 | 0.25295 | 0.0 | 74.06 Neigh | 0.046778 | 0.046778 | 0.046778 | 0.0 | 13.70 Comm | 0.012347 | 0.012347 | 0.012347 | 0.0 | 3.62 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.11 Other | | 0.02901 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1784451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784451 -388.77319 -388.77319 -400.70163 -355.64645 -180.60539 -665.85303 -388.77319 0 1784500 -388.78483 -388.78483 -8.7287342 4.5293693 -45.737027 15.021455 -388.78483 0 1784600 -388.78544 -388.78544 9.9874583 16.534389 14.172041 -0.74405449 -388.78544 0 1784700 -388.7855 -388.7855 0.44025441 1.4595155 0.45731323 -0.59606545 -388.7855 0 1784800 -388.7855 -388.7855 -0.3971643 -0.72432437 0.019934309 -0.48710283 -388.7855 0 1784900 -388.7855 -388.7855 0.010341803 -0.16305923 0.10197075 0.092113893 -388.7855 0 1785000 -388.7855 -388.7855 -0.00025953181 -0.0030004311 -0.0030068023 0.0052286379 -388.7855 0 1785100 -388.7855 -388.7855 -0.0004396326 -0.00053607068 -0.00050138698 -0.00028144015 -388.7855 0 1785199 -388.7855 -388.7855 5.3754032e-06 7.7072208e-06 7.0359276e-06 1.3830614e-06 -388.7855 0 Loop time of 0.477049 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773192545 -388.785496304 -388.785496304 Force two-norm initial, final = 0.961107 1.84038e-08 Force max component initial, final = 0.794358 9.18535e-09 Final line search alpha, max atom move = 1 9.18535e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37942 | 0.37942 | 0.37942 | 0.0 | 79.54 Neigh | 0.038392 | 0.038392 | 0.038392 | 0.0 | 8.05 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.36 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.13 Other | | 0.04247 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785199 -388.87908 -388.87908 -287.87845 -200.9342 -116.42422 -546.27692 -388.87908 0 1785200 -388.87923 -388.87923 112.49895 173.40528 221.59155 -57.499977 -388.87923 0 1785300 -388.88924 -388.88924 4.2263664 4.0097538 14.94482 -6.2754748 -388.88924 0 1785400 -388.88946 -388.88946 0.21361694 2.2402228 -2.8361878 1.2368159 -388.88946 0 1785500 -388.88947 -388.88947 0.23714352 -0.72853011 2.8937709 -1.4538102 -388.88947 0 1785600 -388.88947 -388.88947 0.13384579 0.13256275 0.10225445 0.16672018 -388.88947 0 1785700 -388.88947 -388.88947 -0.0038971345 -0.0054010741 -0.0011245664 -0.0051657629 -388.88947 0 1785800 -388.88947 -388.88947 -0.0024507755 -0.0019850206 -0.0028683276 -0.0024989781 -388.88947 0 1785900 -388.88947 -388.88947 -1.8072513e-05 2.4968434e-05 -9.5819283e-05 1.6633311e-05 -388.88947 0 1786000 -388.88947 -388.88947 1.4136674e-07 7.5200805e-08 2.3494597e-07 1.1395345e-07 -388.88947 0 1786085 -388.88947 -388.88947 -1.5305712e-08 -2.3318577e-08 -1.3321475e-08 -9.2770834e-09 -388.88947 0 Loop time of 0.571798 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.87907998 -388.889467728 -388.889467728 Force two-norm initial, final = 0.752533 3.55584e-11 Force max component initial, final = 0.651046 2.77613e-11 Final line search alpha, max atom move = 1 2.77613e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45488 | 0.45488 | 0.45488 | 0.0 | 79.55 Neigh | 0.045312 | 0.045312 | 0.045312 | 0.0 | 7.92 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.05147 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14293 Ave neighs/atom = 123.216 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786085 -388.9982 -388.9982 -377.93276 -205.65091 -91.760265 -836.3871 -388.9982 0 1786100 -389.00789 -389.00789 -174.00841 -539.73898 67.670418 -49.956676 -389.00789 0 1786200 -389.01117 -389.01117 15.381317 39.972794 12.895324 -6.7241676 -389.01117 0 1786300 -389.01136 -389.01136 1.3111074 2.0485419 -0.29748324 2.1822637 -389.01136 0 1786400 -389.01137 -389.01137 -0.4456326 -0.74237177 -0.30463421 -0.2898918 -389.01137 0 1786500 -389.01137 -389.01137 -0.092103043 -0.77707555 0.51387189 -0.013105473 -389.01137 0 1786600 -389.01137 -389.01137 -0.057683739 0.00086325284 -0.10361509 -0.070299382 -389.01137 0 1786700 -389.01137 -389.01137 0.018900625 0.017749265 0.021692707 0.017259904 -389.01137 0 1786800 -389.01137 -389.01137 -0.012423459 -0.015898238 -0.0080171836 -0.013354955 -389.01137 0 1786900 -389.01137 -389.01137 -2.1281127e-05 0.00035451952 6.822808e-05 -0.00048659098 -389.01137 0 1787000 -389.01137 -389.01137 3.9259421e-07 -8.8760647e-07 2.32739e-06 -2.620009e-07 -389.01137 0 1787100 -389.01137 -389.01137 8.5562144e-10 3.4173536e-09 -1.3156153e-09 4.6512606e-10 -389.01137 0 1787164 -389.01137 -389.01137 9.7020356e-11 -8.4496228e-10 9.4264179e-12 1.1265969e-09 -389.01137 0 Loop time of 0.665283 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998201305 -389.011369617 -389.011369617 Force two-norm initial, final = 1.07204 3.56599e-12 Force max component initial, final = 0.995871 1.34185e-12 Final line search alpha, max atom move = 1 1.34185e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54475 | 0.54475 | 0.54475 | 0.0 | 81.88 Neigh | 0.036783 | 0.036783 | 0.036783 | 0.0 | 5.53 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 3.28 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.13 Other | | 0.06089 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787164 -389.13577 -389.13577 -424.74343 -292.11339 -158.92316 -823.19373 -389.13577 0 1787200 -389.14622 -389.14622 86.50845 103.04938 96.66639 59.809579 -389.14622 0 1787300 -389.14723 -389.14723 25.846572 33.513335 33.739432 10.286949 -389.14723 0 1787400 -389.14724 -389.14724 -0.45403423 -0.25227383 -0.36262272 -0.74720614 -389.14724 0 1787500 -389.14724 -389.14724 -0.76977754 -0.46206649 -0.87713449 -0.97013164 -389.14724 0 1787600 -389.14724 -389.14724 0.033911589 -0.042970173 6.7951982e-06 0.14469815 -389.14724 0 1787700 -389.14724 -389.14724 0.068358564 0.18778802 0.0017177742 0.015569898 -389.14724 0 1787800 -389.14724 -389.14724 -0.0017163111 0.022747354 -0.014530243 -0.013366044 -389.14724 0 1787900 -389.14724 -389.14724 -0.021575828 -0.015026122 -0.023265144 -0.026436219 -389.14724 0 1788000 -389.14724 -389.14724 5.1951668e-05 -7.9665339e-06 -2.9644921e-05 0.00019346646 -389.14724 0 1788100 -389.14724 -389.14724 -7.0918832e-07 -2.959329e-06 -5.0407428e-06 5.8725069e-06 -389.14724 0 1788143 -389.14724 -389.14724 -1.3823205e-06 -2.7439992e-06 -1.5368783e-06 1.3391581e-07 -389.14724 0 Loop time of 0.605064 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135769939 -389.147244743 -389.147244743 Force two-norm initial, final = 1.10363 3.94444e-09 Force max component initial, final = 0.979235 3.26122e-09 Final line search alpha, max atom move = 1 3.26122e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49837 | 0.49837 | 0.49837 | 0.0 | 82.37 Neigh | 0.030405 | 0.030405 | 0.030405 | 0.0 | 5.03 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 3.22 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.12 Other | | 0.0559 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788143 -389.27712 -389.27712 -281.62777 -100.61806 -74.460087 -669.80516 -389.27712 0 1788200 -389.28483 -389.28483 -0.68756179 2.940657 -9.5850378 4.5816954 -389.28483 0 1788300 -389.28503 -389.28503 -0.075248293 -0.30598147 -0.23314965 0.31338625 -389.28503 0 1788400 -389.28503 -389.28503 -1.0605355 -1.2147825 -1.5201261 -0.44669805 -389.28503 0 1788500 -389.28503 -389.28503 -0.16004282 -0.13574133 -0.1663816 -0.17800552 -389.28503 0 1788600 -389.28503 -389.28503 -0.075667718 -0.27634625 0.17235619 -0.1230131 -389.28503 0 1788700 -389.28503 -389.28503 -0.019126518 0.01259556 -0.04958373 -0.020391385 -389.28503 0 1788800 -389.28503 -389.28503 -0.046193025 0.049991485 -0.19879881 0.010228254 -389.28503 0 1788900 -389.28503 -389.28503 0.00046791599 0.0035926829 0.00079183262 -0.0029807676 -389.28503 0 1789000 -389.28503 -389.28503 -0.00041592769 -0.00046441259 -0.00040909537 -0.00037427511 -389.28503 0 1789100 -389.28503 -389.28503 1.0891221e-09 5.9899104e-07 -2.5248357e-07 -3.4324011e-07 -389.28503 0 1789200 -389.28503 -389.28503 -3.7983921e-09 3.2689929e-09 -8.3203158e-09 -6.3438535e-09 -389.28503 0 1789270 -389.28503 -389.28503 -3.5754835e-08 -1.6291778e-08 -2.1845367e-08 -6.9127361e-08 -389.28503 0 Loop time of 0.673396 on 1 procs for 1127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277121188 -389.285032882 -389.285032882 Force two-norm initial, final = 0.860435 8.94475e-11 Force max component initial, final = 0.79613 8.21803e-11 Final line search alpha, max atom move = 1 8.21803e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56702 | 0.56702 | 0.56702 | 0.0 | 84.20 Neigh | 0.021107 | 0.021107 | 0.021107 | 0.0 | 3.13 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 3.13 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.13 Other | | 0.06312 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1789270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789270 -389.40638 -389.40638 -166.9112 45.173279 -13.096292 -532.81059 -389.40638 0 1789300 -389.41142 -389.41142 -4.4737551 4.44014 -25.596645 7.7352403 -389.41142 0 1789400 -389.41184 -389.41184 -1.3763433 -5.3631138 3.8970005 -2.6629168 -389.41184 0 1789500 -389.41186 -389.41186 0.3443492 0.65513549 -0.48591228 0.86382438 -389.41186 0 1789600 -389.41186 -389.41186 0.085049371 -0.017532214 0.084831967 0.18784836 -389.41186 0 1789700 -389.41186 -389.41186 -0.063272764 -0.0044109422 -0.058784017 -0.12662333 -389.41186 0 1789800 -389.41186 -389.41186 -0.14221533 -0.15440583 -0.31532314 0.043082982 -389.41186 0 1789900 -389.41186 -389.41186 -0.015503981 -0.010209253 -0.013735609 -0.02256708 -389.41186 0 1790000 -389.41186 -389.41186 0.0033373928 0.0028275638 -0.021956471 0.029141085 -389.41186 0 1790100 -389.41186 -389.41186 0.001977651 0.0025032249 0.0017351597 0.0016945685 -389.41186 0 1790200 -389.41186 -389.41186 0.00021040318 -0.0015829485 0.00075867725 0.0014554808 -389.41186 0 1790280 -389.41186 -389.41186 1.1041827e-05 0.00013058623 -0.00012933141 3.1870665e-05 -389.41186 0 Loop time of 0.626225 on 1 procs for 1010 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 = -389.406377185 -389.411857274 -389.411857274 Force two-norm initial, final = 0.681615 2.32313e-07 Force max component initial, final = 0.632976 1.55035e-07 Final line search alpha, max atom move = 1 1.55035e-07 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51251 | 0.51251 | 0.51251 | 0.0 | 81.84 Neigh | 0.035303 | 0.035303 | 0.035303 | 0.0 | 5.64 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 3.25 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05716 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790280 -389.51385 -389.51385 -105.01068 99.080404 14.515078 -428.62752 -389.51385 0 1790300 -389.51675 -389.51675 32.980644 28.37338 11.534275 59.034276 -389.51675 0 1790400 -389.51708 -389.51708 0.68880379 1.1185763 2.9310749 -1.9832399 -389.51708 0 1790500 -389.51708 -389.51708 0.43470494 0.20543501 0.1496298 0.94905003 -389.51708 0 1790600 -389.51708 -389.51708 0.74992384 1.1565383 0.23356478 0.8596684 -389.51708 0 1790700 -389.51708 -389.51708 -0.021106231 -0.13960093 0.022261131 0.054021104 -389.51708 0 1790800 -389.51708 -389.51708 0.010445576 0.027778218 0.07531803 -0.071759519 -389.51708 0 1790900 -389.51708 -389.51708 0.0028408676 -0.00019481366 0.017535993 -0.0088185763 -389.51708 0 1791000 -389.51708 -389.51708 0.0026374604 -0.0095781077 0.01912191 -0.0016314214 -389.51708 0 1791100 -389.51708 -389.51708 1.6682498e-05 -0.00048862867 8.152662e-05 0.00045714955 -389.51708 0 1791200 -389.51708 -389.51708 8.8243351e-09 1.5105472e-07 -2.9682214e-07 1.7224042e-07 -389.51708 0 1791300 -389.51708 -389.51708 6.0208394e-08 8.2900588e-08 8.4023154e-08 1.370144e-08 -389.51708 0 1791400 -389.51708 -389.51708 1.5816127e-09 8.0234722e-10 5.1041486e-10 3.4320759e-09 -389.51708 0 1791405 -389.51708 -389.51708 7.1324687e-10 2.041525e-09 -3.2383621e-10 4.220518e-10 -389.51708 0 Loop time of 0.68401 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513846869 -389.517084371 -389.517084371 Force two-norm initial, final = 0.557962 3.11874e-12 Force max component initial, final = 0.509043 2.42332e-12 Final line search alpha, max atom move = 1 2.42332e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5729 | 0.5729 | 0.5729 | 0.0 | 83.76 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 3.50 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 3.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.13 Other | | 0.0647 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1791405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791405 -389.5908 -389.5908 -109.11082 52.924338 28.590565 -408.84736 -389.5908 0 1791500 -389.5928 -389.5928 2.7154971 0.99357163 3.577872 3.5750477 -389.5928 0 1791600 -389.59281 -389.59281 -0.33710746 -0.56394981 0.11615468 -0.56352726 -389.59281 0 1791700 -389.59281 -389.59281 -0.677364 -1.6861479 -0.23326289 -0.11268124 -389.59281 0 1791800 -389.59281 -389.59281 0.0093899261 0.052755771 -0.01150031 -0.013085683 -389.59281 0 1791900 -389.59281 -389.59281 -0.0097023747 -0.010923379 0.013345264 -0.031529008 -389.59281 0 1791911 -389.59281 -389.59281 0.0088732925 0.0088799385 0.0052636761 0.012476263 -389.59281 0 Loop time of 0.318359 on 1 procs for 506 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 = -389.590802035 -389.592814768 -389.592814768 Force two-norm initial, final = 0.50922 3.12766e-05 Force max component initial, final = 0.485469 1.4819e-05 Final line search alpha, max atom move = 1 1.4819e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26009 | 0.26009 | 0.26009 | 0.0 | 81.70 Neigh | 0.017668 | 0.017668 | 0.017668 | 0.0 | 5.55 Comm | 0.010391 | 0.010391 | 0.010391 | 0.0 | 3.26 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.13 Other | | 0.02971 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1791911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791911 -389.63632 -389.63632 -76.751585 -30.620633 39.158812 -238.79293 -389.63632 0 1792000 -389.63692 -389.63692 -0.70774218 -2.5658043 -0.78219417 1.2247719 -389.63692 0 1792100 -389.63692 -389.63692 0.014428964 0.55748369 -0.62039707 0.10620027 -389.63692 0 1792200 -389.63692 -389.63692 0.16454477 0.25538354 0.14832414 0.089926612 -389.63692 0 1792300 -389.63692 -389.63692 -0.002490891 -0.0034002222 -0.0050436789 0.00097122811 -389.63692 0 1792391 -389.63692 -389.63692 0.0018855086 0.00161911 0.0019338231 0.0021035928 -389.63692 0 Loop time of 0.292839 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636320603 -389.636917858 -389.636917858 Force two-norm initial, final = 0.297353 3.90202e-06 Force max component initial, final = 0.283502 2.49784e-06 Final line search alpha, max atom move = 1 2.49784e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24358 | 0.24358 | 0.24358 | 0.0 | 83.18 Neigh | 0.011927 | 0.011927 | 0.011927 | 0.0 | 4.07 Comm | 0.0094287 | 0.0094287 | 0.0094287 | 0.0 | 3.22 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.02745 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1792391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792391 -389.65414 -389.65414 -22.294606 -50.89698 53.729275 -69.716113 -389.65414 0 1792400 -389.65417 -389.65417 10.921666 13.191377 13.341196 6.2324251 -389.65417 0 1792500 -389.65418 -389.65418 0.39529539 0.42454109 0.82274393 -0.061398847 -389.65418 0 1792600 -389.65418 -389.65418 0.26019464 0.47411705 0.073805868 0.232661 -389.65418 0 1792700 -389.65418 -389.65418 0.31764529 0.31656106 0.35942904 0.27694576 -389.65418 0 1792800 -389.65418 -389.65418 0.057223633 0.15626095 0.011616632 0.0037933168 -389.65418 0 1792874 -389.65418 -389.65418 0.0027149998 0.0028175133 0.0021939526 0.0031335335 -389.65418 0 Loop time of 0.294877 on 1 procs for 483 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 = -389.65413816 -389.654184364 -389.654184364 Force two-norm initial, final = 0.121864 1.74861e-05 Force max component initial, final = 0.08276 3.71999e-06 Final line search alpha, max atom move = 1 3.71999e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24905 | 0.24905 | 0.24905 | 0.0 | 84.46 Neigh | 0.0081081 | 0.0081081 | 0.0081081 | 0.0 | 2.75 Comm | 0.009233 | 0.009233 | 0.009233 | 0.0 | 3.13 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.11 Other | | 0.02807 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 1792874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792874 -389.64941 -389.64941 7.14677 -66.659666 68.027541 20.072435 -389.64941 0 1792900 -389.64942 -389.64942 2.7585271 3.5708555 1.839065 2.8656608 -389.64942 0 1793000 -389.64942 -389.64942 -0.066601166 -0.10639719 -0.043956567 -0.049449742 -389.64942 0 1793086 -389.64942 -389.64942 -8.1519247e-05 7.0912096e-05 -0.00018992924 -0.00012554059 -389.64942 0 Loop time of 0.124489 on 1 procs for 212 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649410325 -389.649421739 -389.649421739 Force two-norm initial, final = 0.115654 1.10793e-06 Force max component initial, final = 0.0807531 2.25439e-07 Final line search alpha, max atom move = 1 2.25439e-07 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10781 | 0.10781 | 0.10781 | 0.0 | 86.60 Neigh | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.45 Comm | 0.0037696 | 0.0037696 | 0.0037696 | 0.0 | 3.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.15 Other | | 0.01214 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1793086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793086 -389.62913 -389.62913 16.810081 -93.30281 66.870545 76.862509 -389.62913 0 1793100 -389.62917 -389.62917 20.459499 28.715044 8.0435903 24.619862 -389.62917 0 1793200 -389.62918 -389.62918 -0.86032013 -0.40166386 -1.6946157 -0.48468086 -389.62918 0 1793300 -389.62918 -389.62918 -0.36975831 -0.56564893 -0.07732351 -0.4663025 -389.62918 0 1793400 -389.62918 -389.62918 -0.23297714 -0.023956881 -0.29650209 -0.37847243 -389.62918 0 1793500 -389.62918 -389.62918 0.13777291 0.032992017 0.18179296 0.19853376 -389.62918 0 1793600 -389.62918 -389.62918 0.0045749848 -0.0032591494 0.001837496 0.015146608 -389.62918 0 1793700 -389.62918 -389.62918 0.0050100585 0.0036955249 0.0060837233 0.0052509273 -389.62918 0 1793800 -389.62918 -389.62918 -2.9262264e-05 0.00057210568 -7.7334227e-05 -0.00058255824 -389.62918 0 1793900 -389.62918 -389.62918 2.559304e-06 0.00014447295 -0.00028723909 0.00015044406 -389.62918 0 1793957 -389.62918 -389.62918 2.2560556e-05 1.7578913e-05 2.6627915e-05 2.3474838e-05 -389.62918 0 Loop time of 0.509868 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629129361 -389.629184352 -389.629184352 Force two-norm initial, final = 0.164749 4.70734e-08 Force max component initial, final = 0.110758 3.16077e-08 Final line search alpha, max atom move = 1 3.16077e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44083 | 0.44083 | 0.44083 | 0.0 | 86.46 Neigh | 0.0042229 | 0.0042229 | 0.0042229 | 0.0 | 0.83 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.13 Other | | 0.04859 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1793957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793957 -389.60015 -389.60015 -1.6188053 -167.76129 51.496115 111.40876 -389.60015 0 1794000 -389.60026 -389.60026 -3.7147755 -4.7249662 -2.6108416 -3.8085187 -389.60026 0 1794100 -389.60026 -389.60026 -0.99283641 -0.97005921 -1.3144663 -0.69398375 -389.60026 0 1794200 -389.60026 -389.60026 -0.033420686 -0.047972673 -0.21213431 0.15984493 -389.60026 0 1794291 -389.60026 -389.60026 -0.0047698928 -0.012590226 0.0072300108 -0.0089494628 -389.60026 0 Loop time of 0.198029 on 1 procs for 334 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 = -389.600154326 -389.600260478 -389.600260478 Force two-norm initial, final = 0.247554 4.02839e-05 Force max component initial, final = 0.19915 1.49493e-05 Final line search alpha, max atom move = 1 1.49493e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16921 | 0.16921 | 0.16921 | 0.0 | 85.45 Neigh | 0.0035594 | 0.0035594 | 0.0035594 | 0.0 | 1.80 Comm | 0.0061359 | 0.0061359 | 0.0061359 | 0.0 | 3.10 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.13 Other | | 0.0188 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1794291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794291 -389.60556 -389.60556 -8.3577727 0.59695508 2.0124701 -27.682743 -389.60556 0 1794300 -389.60557 -389.60557 -18.645229 -22.6001 -16.398546 -16.937041 -389.60557 0 1794400 -389.60557 -389.60557 1.0126688 0.33572895 1.7446167 0.95766079 -389.60557 0 1794500 -389.60557 -389.60557 0.052566516 0.12430851 -0.0080125436 0.041403585 -389.60557 0 1794600 -389.60557 -389.60557 0.16318472 0.25466192 0.201842 0.033050256 -389.60557 0 1794700 -389.60557 -389.60557 0.020124802 0.0070858428 0.040145004 0.01314356 -389.60557 0 1794800 -389.60557 -389.60557 7.08448e-05 0.00039653407 -0.00045141429 0.00026741462 -389.60557 0 1794850 -389.60557 -389.60557 9.4115821e-07 2.2759814e-08 5.0865524e-06 -2.2858376e-06 -389.60557 0 Loop time of 0.330364 on 1 procs for 559 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 = -389.605559072 -389.605568409 -389.605568409 Force two-norm initial, final = 0.0340788 2.34413e-08 Force max component initial, final = 0.0328624 6.03811e-09 Final line search alpha, max atom move = 1 6.03811e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2864 | 0.2864 | 0.2864 | 0.0 | 86.69 Neigh | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.54 Comm | 0.0098586 | 0.0098586 | 0.0098586 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.13 Other | | 0.0318 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794850 -389.57399 -389.57399 -42.227856 -236.5998 12.173732 97.742501 -389.57399 0 1794900 -389.57407 -389.57407 0.10036655 -0.57341488 -0.54217579 1.4166903 -389.57407 0 1795000 -389.57408 -389.57408 -0.53792344 -0.83189307 0.18716381 -0.96904105 -389.57408 0 1795100 -389.57408 -389.57408 -0.15763217 -0.22395657 -0.28924167 0.040301725 -389.57408 0 1795200 -389.57408 -389.57408 -0.13351084 -0.019255575 -0.21519873 -0.16607823 -389.57408 0 1795300 -389.57408 -389.57408 5.2879094e-05 0.0036572233 0.014591511 -0.018090097 -389.57408 0 1795400 -389.57408 -389.57408 -0.00034724984 0.0012656457 -0.001294469 -0.0010129263 -389.57408 0 1795500 -389.57408 -389.57408 -1.2468744e-05 -1.5568605e-05 -7.860655e-07 -2.1051562e-05 -389.57408 0 1795546 -389.57408 -389.57408 -2.0647449e-05 -8.8525366e-06 -6.4724461e-05 1.1634651e-05 -389.57408 0 Loop time of 0.410574 on 1 procs for 696 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 = -389.573986341 -389.574077804 -389.574077804 Force two-norm initial, final = 0.304447 7.90398e-08 Force max component initial, final = 0.280866 7.6826e-08 Final line search alpha, max atom move = 1 7.6826e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 86.26 Neigh | 0.0042691 | 0.0042691 | 0.0042691 | 0.0 | 1.04 Comm | 0.012452 | 0.012452 | 0.012452 | 0.0 | 3.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.03904 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1795546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795546 -389.54142 -389.54142 -39.840858 -226.80416 -25.930563 133.21215 -389.54142 0 1795600 -389.54155 -389.54155 -6.0186544 -4.566187 -15.864676 2.3749001 -389.54155 0 1795700 -389.54155 -389.54155 -0.16159595 -0.16314349 -0.20157056 -0.12007379 -389.54155 0 1795800 -389.54155 -389.54155 -0.43547583 -0.41679869 -0.19292711 -0.69670169 -389.54155 0 1795900 -389.54155 -389.54155 -0.025657977 -0.030945067 -0.026115131 -0.019913732 -389.54155 0 1796000 -389.54155 -389.54155 -3.0259975e-05 0.00035019129 -8.7727424e-05 -0.00035324379 -389.54155 0 1796100 -389.54155 -389.54155 -5.2239769e-05 -3.9467211e-05 -6.2558338e-05 -5.4693759e-05 -389.54155 0 1796198 -389.54155 -389.54155 -1.4891089e-07 -1.3026086e-07 -5.8035104e-09 -3.1066831e-07 -389.54155 0 Loop time of 0.388165 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541421599 -389.541550627 -389.541550627 Force two-norm initial, final = 0.314173 5.67618e-10 Force max component initial, final = 0.269226 3.68678e-10 Final line search alpha, max atom move = 1 3.68678e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33096 | 0.33096 | 0.33096 | 0.0 | 85.26 Neigh | 0.0081756 | 0.0081756 | 0.0081756 | 0.0 | 2.11 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 3.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.03658 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1796198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796198 -389.50995 -389.50995 4.7497561 -94.009884 -59.734107 167.99326 -389.50995 0 1796200 -389.50998 -389.50998 23.375987 28.170099 28.215802 13.742059 -389.50998 0 1796300 -389.5101 -389.5101 2.8163098 1.4193103 7.6554411 -0.62582217 -389.5101 0 1796400 -389.51011 -389.51011 0.043213983 0.015939615 0.080707509 0.032994824 -389.51011 0 1796500 -389.51011 -389.51011 0.13434741 0.046276997 0.19488994 0.16187529 -389.51011 0 1796600 -389.51011 -389.51011 1.4036615e-05 -0.00068696564 -9.855159e-05 0.00082762707 -389.51011 0 1796700 -389.51011 -389.51011 -0.0008029774 0.00022417712 -0.00031853699 -0.0023145723 -389.51011 0 1796800 -389.51011 -389.51011 -3.7782349e-06 5.7477113e-07 -4.2195387e-06 -7.6899372e-06 -389.51011 0 1796900 -389.51011 -389.51011 2.0472595e-06 2.0335936e-06 1.626758e-06 2.4814269e-06 -389.51011 0 1797000 -389.51011 -389.51011 2.7357001e-09 1.2117219e-07 -1.2203083e-07 9.0657345e-09 -389.51011 0 1797043 -389.51011 -389.51011 2.142379e-09 2.4118143e-09 -3.8845724e-10 4.40378e-09 -389.51011 0 Loop time of 0.512478 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 = -389.509949404 -389.510106634 -389.510106634 Force two-norm initial, final = 0.240337 7.9239e-12 Force max component initial, final = 0.199407 5.22616e-12 Final line search alpha, max atom move = 1 5.22616e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43697 | 0.43697 | 0.43697 | 0.0 | 85.27 Neigh | 0.0099266 | 0.0099266 | 0.0099266 | 0.0 | 1.94 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 3.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.04902 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1797043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797043 -389.48451 -389.48451 101.01486 131.57362 -42.234646 213.70561 -389.48451 0 1797100 -389.48477 -389.48477 4.0204163 13.016079 -5.4991123 4.5442821 -389.48477 0 1797200 -389.48479 -389.48479 -0.021431268 0.099355176 -0.42964965 0.26600067 -389.48479 0 1797300 -389.48479 -389.48479 0.10867359 0.037074108 0.15608433 0.13286233 -389.48479 0 1797400 -389.48479 -389.48479 -0.0041334097 -0.043799578 -0.029798926 0.061198275 -389.48479 0 1797500 -389.48479 -389.48479 -0.0018389912 -0.042406367 -0.050879478 0.087768872 -389.48479 0 1797600 -389.48479 -389.48479 0.00034531044 0.00030548208 0.0022857654 -0.0015553162 -389.48479 0 1797700 -389.48479 -389.48479 -2.1561757e-05 -2.2755407e-05 -4.2170361e-05 2.4049559e-07 -389.48479 0 1797800 -389.48479 -389.48479 7.010336e-08 3.7684527e-06 -3.5350457e-06 -2.3096961e-08 -389.48479 0 1797823 -389.48479 -389.48479 1.5182676e-06 1.3985473e-06 1.1688883e-06 1.9873672e-06 -389.48479 0 Loop time of 0.462979 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484514548 -389.484785293 -389.484785293 Force two-norm initial, final = 0.303987 3.2202e-09 Force max component initial, final = 0.253671 2.35891e-09 Final line search alpha, max atom move = 1 2.35891e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 84.73 Neigh | 0.011581 | 0.011581 | 0.011581 | 0.0 | 2.50 Comm | 0.014563 | 0.014563 | 0.014563 | 0.0 | 3.15 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.11 Other | | 0.04392 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1797823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797823 -389.46867 -389.46867 94.12738 95.131118 -14.0594 201.31042 -389.46867 0 1797900 -389.46889 -389.46889 -0.79493227 -0.78111151 -0.75596896 -0.84771633 -389.46889 0 1798000 -389.4689 -389.4689 0.0046474995 0.016944637 0.0091153295 -0.012117468 -389.4689 0 1798100 -389.4689 -389.4689 0.0016877444 -0.0072421303 -0.018052201 0.030357564 -389.4689 0 1798169 -389.4689 -389.4689 -0.0073247924 -0.0083666327 -0.0062348676 -0.007372877 -389.4689 0 Loop time of 0.222174 on 1 procs for 346 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 = -389.468665639 -389.468896625 -389.468896625 Force two-norm initial, final = 0.266448 1.52176e-05 Force max component initial, final = 0.23899 9.933e-06 Final line search alpha, max atom move = 1 9.933e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17771 | 0.17771 | 0.17771 | 0.0 | 79.99 Neigh | 0.016358 | 0.016358 | 0.016358 | 0.0 | 7.36 Comm | 0.0074508 | 0.0074508 | 0.0074508 | 0.0 | 3.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.12 Other | | 0.02034 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1798169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798169 -389.45308 -389.45308 18.529325 -4.7513071 -26.861326 87.200609 -389.45308 0 1798200 -389.45313 -389.45313 -2.3489241 -5.7260767 -4.1630034 2.8423079 -389.45313 0 1798300 -389.45314 -389.45314 -1.0715713 -1.1564768 -3.2247713 1.1665341 -389.45314 0 1798400 -389.45314 -389.45314 0.15449322 0.31250029 -0.019034937 0.17001431 -389.45314 0 1798500 -389.45314 -389.45314 -0.023017514 0.12897063 -0.11614442 -0.081878757 -389.45314 0 1798600 -389.45314 -389.45314 0.014646422 0.012060558 0.0081870184 0.02369169 -389.45314 0 1798700 -389.45314 -389.45314 -0.00013602222 -0.00053828286 0.0006270463 -0.0004968301 -389.45314 0 1798713 -389.45314 -389.45314 2.9424206e-07 0.00014878562 -0.00028436718 0.00013646428 -389.45314 0 Loop time of 0.327836 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 = -389.453077169 -389.4531398 -389.4531398 Force two-norm initial, final = 0.109136 4.17941e-07 Force max component initial, final = 0.103535 3.37677e-07 Final line search alpha, max atom move = 1 3.37677e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27909 | 0.27909 | 0.27909 | 0.0 | 85.13 Neigh | 0.0072262 | 0.0072262 | 0.0072262 | 0.0 | 2.20 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 3.11 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.13 Other | | 0.03081 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1798713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798713 -389.43848 -389.43848 -41.495374 -125.30202 -21.093173 21.909071 -389.43848 0 1798800 -389.43849 -389.43849 -1.191916 -0.86718499 -1.3637406 -1.3448224 -389.43849 0 1798900 -389.43849 -389.43849 -0.053062202 0.17106977 -0.30632586 -0.023930515 -389.43849 0 1799000 -389.43849 -389.43849 0.0047699627 -0.12722855 0.093718284 0.047820155 -389.43849 0 1799100 -389.43849 -389.43849 0.00075523634 0.00016225533 -0.00013775271 0.0022412064 -389.43849 0 1799200 -389.43849 -389.43849 -0.00059165449 -0.00055475865 -0.00072298236 -0.00049722245 -389.43849 0 1799300 -389.43849 -389.43849 3.2743268e-05 5.7416256e-05 9.962349e-05 -5.880994e-05 -389.43849 0 1799400 -389.43849 -389.43849 -1.5661341e-08 1.0263221e-06 -3.0946591e-06 2.021353e-06 -389.43849 0 1799500 -389.43849 -389.43849 -1.6280548e-09 -1.0670496e-07 6.6425387e-09 9.5178259e-08 -389.43849 0 1799504 -389.43849 -389.43849 -7.3985773e-08 -6.6741602e-08 -9.7616305e-08 -5.7599413e-08 -389.43849 0 Loop time of 0.472243 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 = -389.438476188 -389.43849088 -389.43849088 Force two-norm initial, final = 0.153158 1.57152e-10 Force max component initial, final = 0.148781 1.15901e-10 Final line search alpha, max atom move = 1 1.15901e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41013 | 0.41013 | 0.41013 | 0.0 | 86.85 Neigh | 0.002665 | 0.002665 | 0.002665 | 0.0 | 0.56 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 2.97 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.04471 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1799504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799504 -389.43429 -389.43429 -22.992772 -145.69033 23.495001 53.217013 -389.43429 0 1799600 -389.43433 -389.43433 -0.3624632 -0.5352208 0.18845482 -0.74062362 -389.43433 0 1799700 -389.43433 -389.43433 -0.15725087 -0.28018251 0.011898071 -0.20346816 -389.43433 0 1799800 -389.43433 -389.43433 -0.025632009 -0.038183143 -0.03284357 -0.0058693149 -389.43433 0 1799900 -389.43433 -389.43433 0.010132986 0.011156165 0.010117551 0.0091252426 -389.43433 0 1800000 -389.43433 -389.43433 -9.981828e-06 4.0046183e-05 -2.5882351e-05 -4.4109316e-05 -389.43433 0 1800016 -389.43433 -389.43433 -7.1759772e-05 -0.00018940014 -2.9193009e-05 3.3138293e-06 -389.43433 0 Loop time of 0.307997 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434291113 -389.43432959 -389.43432959 Force two-norm initial, final = 0.186409 2.53642e-07 Force max component initial, final = 0.172983 2.24922e-07 Final line search alpha, max atom move = 1 2.24922e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26301 | 0.26301 | 0.26301 | 0.0 | 85.39 Neigh | 0.0065234 | 0.0065234 | 0.0065234 | 0.0 | 2.12 Comm | 0.009398 | 0.009398 | 0.009398 | 0.0 | 3.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.13 Other | | 0.02859 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1800016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800016 -389.43712 -389.43712 84.266333 71.233558 55.953434 125.61201 -389.43712 0 1800100 -389.43727 -389.43727 5.321201 4.5909737 6.454823 4.9178064 -389.43727 0 1800200 -389.43728 -389.43728 -0.59420872 0.0048416408 -0.74274259 -1.0447252 -389.43728 0 1800300 -389.43728 -389.43728 -0.015760506 0.096429647 -0.15001531 0.0063041473 -389.43728 0 1800400 -389.43728 -389.43728 -0.00076381262 -0.0099991147 -0.00047533095 0.0081830078 -389.43728 0 1800500 -389.43728 -389.43728 2.83017e-05 7.9163956e-06 0.00011998078 -4.2992075e-05 -389.43728 0 1800600 -389.43728 -389.43728 -7.9657583e-08 3.3470766e-08 -1.3308738e-07 -1.3935614e-07 -389.43728 0 1800687 -389.43728 -389.43728 2.0176874e-08 1.3278723e-08 2.306447e-08 2.4187429e-08 -389.43728 0 Loop time of 0.406104 on 1 procs for 671 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 = -389.437122625 -389.437275731 -389.437275731 Force two-norm initial, final = 0.185094 4.27767e-11 Force max component initial, final = 0.149142 2.87181e-11 Final line search alpha, max atom move = 1 2.87181e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 84.39 Neigh | 0.01303 | 0.01303 | 0.01303 | 0.0 | 3.21 Comm | 0.012453 | 0.012453 | 0.012453 | 0.0 | 3.07 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.13 Other | | 0.03726 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1800687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800687 -389.44297 -389.44297 144.9379 206.67946 34.141705 193.99253 -389.44297 0 1800700 -389.4432 -389.4432 -11.084659 -12.096653 -6.4498196 -14.707505 -389.4432 0 1800800 -389.44339 -389.44339 -0.99917747 -0.42332348 0.52046556 -3.0946745 -389.44339 0 1800900 -389.4434 -389.4434 -1.2537359 -0.43827357 -2.0680169 -1.2549172 -389.4434 0 1801000 -389.4434 -389.4434 -0.47227007 -0.7703129 0.056367847 -0.70286514 -389.4434 0 1801100 -389.4434 -389.4434 -0.056064014 -0.096526864 -0.028536985 -0.043128192 -389.4434 0 1801200 -389.4434 -389.4434 -0.035605207 -0.058945347 -0.056144335 0.0082740607 -389.4434 0 1801300 -389.4434 -389.4434 -0.012531407 -0.01062852 -0.014372721 -0.01259298 -389.4434 0 1801400 -389.4434 -389.4434 -3.71314e-05 -0.00029107832 0.00019791003 -1.8225905e-05 -389.4434 0 1801500 -389.4434 -389.4434 -7.3444263e-06 -8.1255188e-06 -7.5708955e-06 -6.3368647e-06 -389.4434 0 1801600 -389.4434 -389.4434 -6.3641787e-08 -7.4919442e-08 -6.8740373e-08 -4.7265546e-08 -389.4434 0 1801700 -389.4434 -389.4434 6.4020365e-09 1.1481361e-08 -2.5091516e-09 1.02339e-08 -389.4434 0 1801712 -389.4434 -389.4434 7.2541294e-09 1.8025135e-08 -5.6640095e-11 3.7938933e-09 -389.4434 0 Loop time of 0.64437 on 1 procs for 1025 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 = -389.442967974 -389.443396493 -389.443396493 Force two-norm initial, final = 0.340661 2.19915e-11 Force max component initial, final = 0.245434 2.14078e-11 Final line search alpha, max atom move = 1 2.14078e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 83.29 Neigh | 0.026725 | 0.026725 | 0.026725 | 0.0 | 4.15 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 3.16 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.13 Other | | 0.05956 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1801712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801712 -389.45134 -389.45134 152.33231 205.95112 4.1077964 246.93802 -389.45134 0 1801800 -389.45205 -389.45205 2.4882459 0.9563916 7.3179966 -0.80965057 -389.45205 0 1801900 -389.45207 -389.45207 -1.6134447 -1.9203342 -1.5214983 -1.3985016 -389.45207 0 1802000 -389.45207 -389.45207 -0.1234401 -0.12222884 -0.13616689 -0.11192457 -389.45207 0 1802100 -389.45207 -389.45207 -0.19273464 -0.21056322 -0.18658165 -0.18105905 -389.45207 0 1802200 -389.45207 -389.45207 -0.00058544799 -0.00077100345 0.0019946157 -0.0029799563 -389.45207 0 1802300 -389.45207 -389.45207 0.00013399899 0.00014777544 0.00014901854 0.00010520299 -389.45207 0 1802400 -389.45207 -389.45207 4.3268084e-07 -5.1785589e-06 -3.9543044e-06 1.0430906e-05 -389.45207 0 1802500 -389.45207 -389.45207 -5.680532e-09 5.0414199e-08 -4.8589943e-08 -1.8865852e-08 -389.45207 0 Loop time of 0.506719 on 1 procs for 788 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 = -389.451341152 -389.452071164 -389.452071164 Force two-norm initial, final = 0.383644 1.23518e-10 Force max component initial, final = 0.293323 5.98998e-11 Final line search alpha, max atom move = 1 5.98998e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41275 | 0.41275 | 0.41275 | 0.0 | 81.46 Neigh | 0.030848 | 0.030848 | 0.030848 | 0.0 | 6.09 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 3.22 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.12 Other | | 0.04608 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13644 ave 13644 max 13644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13644 Ave neighs/atom = 117.621 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 : 1802500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802500 -389.46113 -389.46113 141.62 129.56517 -1.9730812 297.26791 -389.46113 0 1802600 -389.46208 -389.46208 -0.15424127 -1.5998208 -0.82779456 1.9648915 -389.46208 0 1802700 -389.46212 -389.46212 1.2551023 2.5640266 1.1391769 0.06210346 -389.46212 0 1802800 -389.46212 -389.46212 0.65694768 -0.022268714 1.386668 0.60644372 -389.46212 0 1802900 -389.46213 -389.46213 0.026009323 0.03104682 0.054285053 -0.0073039029 -389.46213 0 1802984 -389.46213 -389.46213 0.019142572 0.01849817 0.022903857 0.01602569 -389.46213 0 Loop time of 0.326157 on 1 procs for 484 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 = -389.461131513 -389.462125063 -389.462125063 Force two-norm initial, final = 0.386978 5.17822e-05 Force max component initial, final = 0.353238 2.72313e-05 Final line search alpha, max atom move = 1 2.72313e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24971 | 0.24971 | 0.24971 | 0.0 | 76.56 Neigh | 0.036486 | 0.036486 | 0.036486 | 0.0 | 11.19 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 3.48 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.11 Other | | 0.02815 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14305 ave 14305 max 14305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14305 Ave neighs/atom = 123.319 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802984 -389.4702 -389.4702 189.88684 88.424112 34.017271 447.21913 -389.4702 0 1803000 -389.47105 -389.47105 -11.292548 -13.185147 -11.577137 -9.1153605 -389.47105 0 1803100 -389.47156 -389.47156 -2.8841934 -0.52134209 -0.052461869 -8.0787761 -389.47156 0 1803200 -389.47158 -389.47158 -1.6766085 -1.5817494 -1.4252823 -2.0227938 -389.47158 0 1803300 -389.47158 -389.47158 -1.9429996 -2.2612813 -2.3744638 -1.1932536 -389.47158 0 1803400 -389.47158 -389.47158 0.039784862 -1.0478378 2.499474 -1.3322816 -389.47158 0 1803500 -389.47158 -389.47158 0.015132584 0.18201193 -0.11163764 -0.024976545 -389.47158 0 1803600 -389.47158 -389.47158 0.14736241 0.23198658 0.063141635 0.14695902 -389.47158 0 1803700 -389.47158 -389.47158 0.00074612437 0.00063248687 0.00034130993 0.0012645763 -389.47158 0 1803800 -389.47158 -389.47158 0.00075779342 0.00092924708 0.0011944071 0.00014972606 -389.47158 0 1803900 -389.47158 -389.47158 4.1581794e-05 1.9131585e-05 8.6333766e-06 9.6980421e-05 -389.47158 0 1804000 -389.47158 -389.47158 4.1237181e-08 -1.7962729e-07 9.2540954e-07 -6.2207071e-07 -389.47158 0 1804100 -389.47158 -389.47158 1.2667632e-09 -1.0208778e-08 4.6798056e-09 9.3292623e-09 -389.47158 0 1804144 -389.47158 -389.47158 -9.1814314e-10 -7.1772354e-10 6.8311498e-10 -2.7198209e-09 -389.47158 0 Loop time of 0.709679 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 = -389.47019685 -389.471584009 -389.471584009 Force two-norm initial, final = 0.545896 4.77742e-12 Force max component initial, final = 0.531608 3.23225e-12 Final line search alpha, max atom move = 1 3.23225e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59192 | 0.59192 | 0.59192 | 0.0 | 83.41 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 3.94 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 3.23 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.12 Other | | 0.06582 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14297 ave 14297 max 14297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14297 Ave neighs/atom = 123.25 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804144 -389.4731 -389.4731 -3.7740785 -33.992238 28.007196 -5.3371944 -389.4731 0 1804200 -389.4731 -389.4731 -0.088092363 -0.065766584 -0.06139843 -0.13711207 -389.4731 0 1804300 -389.4731 -389.4731 -0.021858257 -0.014504551 -0.014836029 -0.036234193 -389.4731 0 1804400 -389.4731 -389.4731 -0.0024966459 -0.0026672101 -0.0028253351 -0.0019973925 -389.4731 0 1804471 -389.4731 -389.4731 0.0022149283 0.0026110595 0.0032375026 0.00079622279 -389.4731 0 Loop time of 0.193993 on 1 procs for 327 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 = -389.473098328 -389.473100496 -389.473100496 Force two-norm initial, final = 0.0528084 5.71788e-06 Force max component initial, final = 0.0404217 3.84967e-06 Final line search alpha, max atom move = 1 3.84967e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16834 | 0.16834 | 0.16834 | 0.0 | 86.78 Neigh | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.32 Comm | 0.0058815 | 0.0058815 | 0.0058815 | 0.0 | 3.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.13 Other | | 0.01886 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 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 : 1804471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804471 -389.45878 -389.45878 -155.42438 -119.77362 17.778785 -364.27829 -389.45878 0 1804500 -389.45941 -389.45941 18.291447 18.496192 20.607453 15.770696 -389.45941 0 1804600 -389.45963 -389.45963 -1.6634385 -2.0852494 -3.6984544 0.79338839 -389.45963 0 1804700 -389.45964 -389.45964 0.002340298 -0.011141103 -0.033631302 0.051793298 -389.45964 0 1804800 -389.45964 -389.45964 0.059748364 -0.025996352 0.14857766 0.056663787 -389.45964 0 1804900 -389.45964 -389.45964 -0.013640219 -0.11448413 0.11847288 -0.044909404 -389.45964 0 1805000 -389.45964 -389.45964 0.017547992 -0.040409706 0.070886653 0.022167029 -389.45964 0 1805100 -389.45964 -389.45964 0.049025712 0.12259211 0.088990629 -0.064505599 -389.45964 0 1805200 -389.45964 -389.45964 -0.047666428 -0.039438567 -0.052809879 -0.050750838 -389.45964 0 1805300 -389.45964 -389.45964 -0.00025844812 -0.0023500568 0.0014970856 7.7626912e-05 -389.45964 0 1805355 -389.45964 -389.45964 0.00088693307 0.00057011821 0.0010856 0.001005081 -389.45964 0 Loop time of 0.537769 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458778349 -389.459635618 -389.459635618 Force two-norm initial, final = 0.458293 1.91449e-06 Force max component initial, final = 0.433178 1.2903e-06 Final line search alpha, max atom move = 1 1.2903e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45389 | 0.45389 | 0.45389 | 0.0 | 84.40 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 3.06 Comm | 0.016764 | 0.016764 | 0.016764 | 0.0 | 3.12 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04986 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805355 -389.43009 -389.43009 -143.20162 -130.67388 15.521012 -314.45199 -389.43009 0 1805400 -389.43057 -389.43057 -18.71367 -32.741066 -12.50356 -10.896383 -389.43057 0 1805500 -389.43063 -389.43063 -3.471899 -2.0894274 -2.9350574 -5.3912122 -389.43063 0 1805600 -389.43063 -389.43063 -0.50115021 -1.1621239 -0.457032 0.11570526 -389.43063 0 1805700 -389.43063 -389.43063 -0.068934585 -0.1286883 -0.031532478 -0.046582978 -389.43063 0 1805800 -389.43063 -389.43063 -0.007609872 -0.008651624 -0.0067131841 -0.0074648079 -389.43063 0 1805900 -389.43063 -389.43063 -0.00043500417 -0.00078830509 -0.00010368222 -0.0004130252 -389.43063 0 1806000 -389.43063 -389.43063 -1.0228582e-05 -9.5058723e-06 -1.4069114e-05 -7.1107597e-06 -389.43063 0 1806100 -389.43063 -389.43063 -3.819193e-08 -1.125703e-07 -2.4389262e-08 2.2383777e-08 -389.43063 0 1806200 -389.43063 -389.43063 -4.3000531e-08 3.6486051e-08 -7.9060654e-08 -8.642699e-08 -389.43063 0 1806202 -389.43063 -389.43063 -1.1889487e-08 -6.1461258e-09 -1.5633949e-08 -1.3888386e-08 -389.43063 0 Loop time of 0.518929 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 = -389.430087052 -389.43063351 -389.43063351 Force two-norm initial, final = 0.407169 3.68422e-11 Force max component initial, final = 0.37382 1.85784e-11 Final line search alpha, max atom move = 1 1.85784e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43464 | 0.43464 | 0.43464 | 0.0 | 83.76 Neigh | 0.019831 | 0.019831 | 0.019831 | 0.0 | 3.82 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 3.10 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.04756 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 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 : 1806202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806202 -389.37847 -389.37847 -65.322066 -124.83985 11.041575 -82.167922 -389.37847 0 1806300 -389.37879 -389.37879 -0.28926055 -0.67589918 -0.046479575 -0.14540289 -389.37879 0 1806400 -389.37879 -389.37879 -0.32633761 -0.40964263 -0.43395201 -0.1354182 -389.37879 0 1806500 -389.37879 -389.37879 -0.06759748 -0.042557037 0.0044426243 -0.16467803 -389.37879 0 1806600 -389.37879 -389.37879 0.0049533321 0.0031061542 0.0056907126 0.0060631294 -389.37879 0 1806700 -389.37879 -389.37879 2.0839611e-05 -9.9294218e-05 -3.3052198e-05 0.00019486525 -389.37879 0 1806800 -389.37879 -389.37879 5.1341327e-07 8.7168933e-07 1.0272306e-06 -3.5868008e-07 -389.37879 0 1806839 -389.37879 -389.37879 -5.2801786e-06 -4.1530583e-06 -5.0787477e-06 -6.6087298e-06 -389.37879 0 Loop time of 0.377658 on 1 procs for 637 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 = -389.378467592 -389.37878854 -389.37878854 Force two-norm initial, final = 0.191379 1.11541e-08 Force max component initial, final = 0.148376 7.85456e-09 Final line search alpha, max atom move = 1 7.85456e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32655 | 0.32655 | 0.32655 | 0.0 | 86.47 Neigh | 0.0035112 | 0.0035112 | 0.0035112 | 0.0 | 0.93 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.13 Other | | 0.03569 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14321 Ave neighs/atom = 123.457 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 : 1806839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806839 -389.2995 -389.2995 78.303563 -34.793482 10.966331 258.73784 -389.2995 0 1806900 -389.30145 -389.30145 2.88011 2.7241561 6.4342259 -0.51805196 -389.30145 0 1807000 -389.30147 -389.30147 -0.67733346 -0.38115502 -2.0947477 0.44390239 -389.30147 0 1807100 -389.30147 -389.30147 -0.0030977691 -0.00065443566 -0.00183592 -0.0068029517 -389.30147 0 1807200 -389.30147 -389.30147 -4.3596234e-06 -4.8420945e-05 -2.2175638e-05 5.7517712e-05 -389.30147 0 1807300 -389.30147 -389.30147 5.4642749e-05 0.00013171237 8.4229313e-05 -5.2013438e-05 -389.30147 0 1807356 -389.30147 -389.30147 1.1840024e-07 5.7470016e-08 2.4084932e-07 5.6881375e-08 -389.30147 0 Loop time of 0.318925 on 1 procs for 517 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 = -389.299500173 -389.301465972 -389.301465972 Force two-norm initial, final = 0.353186 3.30845e-10 Force max component initial, final = 0.307494 2.86246e-10 Final line search alpha, max atom move = 1 2.86246e-10 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26811 | 0.26811 | 0.26811 | 0.0 | 84.07 Neigh | 0.011075 | 0.011075 | 0.011075 | 0.0 | 3.47 Comm | 0.0098412 | 0.0098412 | 0.0098412 | 0.0 | 3.09 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.13 Other | | 0.02941 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807356 -389.19853 -389.19853 187.02134 44.127759 18.69229 498.24397 -389.19853 0 1807400 -389.20263 -389.20263 -2.8608991 -1.0719138 -2.7303803 -4.7804034 -389.20263 0 1807500 -389.20272 -389.20272 -0.074821816 -0.58055984 -0.27194836 0.62804275 -389.20272 0 1807600 -389.20272 -389.20272 0.024134575 -0.20519151 -0.27638147 0.55397671 -389.20272 0 1807700 -389.20272 -389.20272 0.019384777 0.021491823 0.019126913 0.017535595 -389.20272 0 1807778 -389.20272 -389.20272 -0.00034396617 -0.00023965977 -5.8411392e-06 -0.00078639759 -389.20272 0 Loop time of 0.268883 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198533527 -389.20271669 -389.20271669 Force two-norm initial, final = 0.641833 9.90449e-07 Force max component initial, final = 0.592196 9.34584e-07 Final line search alpha, max atom move = 1 9.34584e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21405 | 0.21405 | 0.21405 | 0.0 | 79.61 Neigh | 0.022309 | 0.022309 | 0.022309 | 0.0 | 8.30 Comm | 0.008884 | 0.008884 | 0.008884 | 0.0 | 3.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.11 Other | | 0.02328 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 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 : 1807778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807778 -389.08522 -389.08522 323.23841 192.10499 75.770504 701.83974 -389.08522 0 1807800 -389.0916 -389.0916 -27.48347 -84.776932 -35.728332 38.054852 -389.0916 0 1807900 -389.09198 -389.09198 -3.6386576 -5.0000066 -2.4491727 -3.4667935 -389.09198 0 1808000 -389.09199 -389.09199 0.24334574 -0.67842139 1.4338975 -0.025438862 -389.09199 0 1808100 -389.09199 -389.09199 -0.35342473 -0.57221132 0.22525079 -0.71331367 -389.09199 0 1808200 -389.09199 -389.09199 -0.3145757 -0.39728357 -0.3945485 -0.15189502 -389.09199 0 1808300 -389.09199 -389.09199 -0.032695247 -0.026034322 -0.003840817 -0.068210603 -389.09199 0 1808400 -389.09199 -389.09199 -0.066816633 0.067017822 -0.091313197 -0.17615452 -389.09199 0 1808500 -389.09199 -389.09199 0.001694322 -0.0046545588 0.004780452 0.0049570726 -389.09199 0 1808600 -389.09199 -389.09199 -0.00030813056 -0.00035648928 -0.00035594417 -0.00021195822 -389.09199 0 1808700 -389.09199 -389.09199 2.4649268e-05 2.8267314e-05 1.9766428e-05 2.5914064e-05 -389.09199 0 1808800 -389.09199 -389.09199 -6.5573868e-08 -6.4104916e-08 -5.7032085e-08 -7.5584601e-08 -389.09199 0 1808900 -389.09199 -389.09199 -5.1968167e-08 -8.1392775e-08 -7.8148833e-08 3.637106e-09 -389.09199 0 1808942 -389.09199 -389.09199 2.5123978e-08 1.5315257e-08 2.7315519e-08 3.2741159e-08 -389.09199 0 Loop time of 0.702039 on 1 procs for 1164 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 = -389.085222325 -389.091993457 -389.091993457 Force two-norm initial, final = 0.92073 5.40003e-11 Force max component initial, final = 0.83439 3.89246e-11 Final line search alpha, max atom move = 1 3.89246e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59231 | 0.59231 | 0.59231 | 0.0 | 84.37 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 3.25 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 3.08 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.13 Other | | 0.06421 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 1808942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808942 -388.97105 -388.97105 465.68255 372.65682 159.24031 865.15053 -388.97105 0 1809000 -388.98042 -388.98042 -30.647239 -80.265273 8.4562846 -20.132729 -388.98042 0 1809100 -388.98063 -388.98063 -2.4069468 -4.6576487 -0.59519715 -1.9679945 -388.98063 0 1809200 -388.98063 -388.98063 0.87440322 0.3498497 0.16631419 2.1070458 -388.98063 0 1809300 -388.98063 -388.98063 1.2209033 1.3087511 0.73000082 1.6239582 -388.98063 0 1809400 -388.98063 -388.98063 0.5895279 0.68372792 1.0889429 -0.0040870855 -388.98063 0 1809500 -388.98063 -388.98063 0.0042931422 -0.00029015363 0.0011703362 0.011999244 -388.98063 0 1809600 -388.98063 -388.98063 -0.0031014828 -0.0020420211 -0.0017151046 -0.0055473226 -388.98063 0 1809700 -388.98063 -388.98063 -1.4581458e-07 5.771694e-06 2.9601737e-07 -6.5051551e-06 -388.98063 0 1809800 -388.98063 -388.98063 1.2855737e-08 2.0339945e-08 1.1229731e-08 6.9975351e-09 -388.98063 0 1809900 -388.98063 -388.98063 4.7619366e-09 1.8145113e-09 1.4361031e-08 -1.8897324e-09 -388.98063 0 1809944 -388.98063 -388.98063 4.0949808e-09 3.1379985e-09 2.3331938e-09 6.8137501e-09 -388.98063 0 Loop time of 0.624021 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971045474 -388.980633322 -388.980633322 Force two-norm initial, final = 1.18801 1.00147e-11 Force max component initial, final = 1.02899 8.10546e-12 Final line search alpha, max atom move = 1 8.10546e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51579 | 0.51579 | 0.51579 | 0.0 | 82.66 Neigh | 0.029877 | 0.029877 | 0.029877 | 0.0 | 4.79 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 3.21 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.13 Other | | 0.05734 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1809944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809944 -388.86493 -388.86493 374.34547 214.26912 73.19228 835.57501 -388.86493 0 1810000 -388.87357 -388.87357 -22.704032 -17.927785 -23.34677 -26.837542 -388.87357 0 1810100 -388.87375 -388.87375 0.96000121 1.6425662 0.53449565 0.7029418 -388.87375 0 1810200 -388.87375 -388.87375 2.0639424 2.2734446 2.1057579 1.8126247 -388.87375 0 1810300 -388.87375 -388.87375 1.5940089 4.4062745 0.74316468 -0.36741232 -388.87375 0 1810400 -388.87375 -388.87375 -0.01715578 -0.29988375 -0.19233874 0.44075515 -388.87375 0 1810500 -388.87375 -388.87375 0.0060011881 0.020122049 -0.098527828 0.096409344 -388.87375 0 1810600 -388.87375 -388.87375 0.056928862 0.058250822 0.048859032 0.063676733 -388.87375 0 1810700 -388.87375 -388.87375 -0.056011147 -0.058284813 -0.053451102 -0.056297526 -388.87375 0 1810800 -388.87375 -388.87375 0.0006750886 0.00074246955 0.00063164191 0.00065115436 -388.87375 0 1810900 -388.87375 -388.87375 -5.1222329e-08 -3.3988423e-08 -5.3792891e-08 -6.5885674e-08 -388.87375 0 1811000 -388.87375 -388.87375 -2.2515624e-08 -6.2261627e-08 -8.952709e-10 -4.389974e-09 -388.87375 0 1811009 -388.87375 -388.87375 -1.1889634e-08 5.1759815e-10 -8.9007082e-09 -2.7285793e-08 -388.87375 0 Loop time of 0.658646 on 1 procs for 1065 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864932467 -388.873753559 -388.873753559 Force two-norm initial, final = 1.08052 3.88095e-11 Force max component initial, final = 0.994474 3.24714e-11 Final line search alpha, max atom move = 1 3.24714e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54618 | 0.54618 | 0.54618 | 0.0 | 82.92 Neigh | 0.029661 | 0.029661 | 0.029661 | 0.0 | 4.50 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 3.16 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.12 Other | | 0.06095 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 97 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 : 1811009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811009 -388.76063 -388.76063 411.45835 276.84507 87.330621 870.19935 -388.76063 0 1811100 -388.77074 -388.77074 1.9242826 -1.3689629 4.3434194 2.7983912 -388.77074 0 1811200 -388.77088 -388.77088 1.9584457 -2.3657675 4.8895319 3.3515728 -388.77088 0 1811300 -388.77089 -388.77089 -0.80500632 -1.5646295 -0.26554124 -0.58484816 -388.77089 0 1811400 -388.77089 -388.77089 0.018131115 -0.026326218 0.20828805 -0.12756849 -388.77089 0 1811500 -388.77089 -388.77089 0.00095978075 -0.020491233 0.0072428923 0.016127683 -388.77089 0 1811600 -388.77089 -388.77089 1.6487225e-06 -7.6673359e-06 -1.1693345e-06 1.3782838e-05 -388.77089 0 1811619 -388.77089 -388.77089 7.4439861e-06 -4.7035254e-05 1.0581271e-05 5.8785941e-05 -388.77089 0 Loop time of 0.405103 on 1 procs for 610 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 = -388.760632308 -388.770894761 -388.770894761 Force two-norm initial, final = 1.14049 1.03585e-07 Force max component initial, final = 1.03624 6.99951e-08 Final line search alpha, max atom move = 1 6.99951e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31146 | 0.31146 | 0.31146 | 0.0 | 76.88 Neigh | 0.044714 | 0.044714 | 0.044714 | 0.0 | 11.04 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 3.42 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.11 Other | | 0.03454 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811619 -388.67034 -388.67034 482.59076 404.36321 148.06384 895.34524 -388.67034 0 1811700 -388.68366 -388.68366 11.609396 6.9732995 18.58074 9.2741485 -388.68366 0 1811800 -388.684 -388.684 0.82749846 -1.3821213 7.1707559 -3.3061392 -388.684 0 1811900 -388.68401 -388.68401 1.2970642 0.48271941 0.038413959 3.3700592 -388.68401 0 1812000 -388.68401 -388.68401 -0.019375923 0.0058572311 -0.10542264 0.041437639 -388.68401 0 1812100 -388.68401 -388.68401 0.047914271 0.10197995 0.012533761 0.029229101 -388.68401 0 1812200 -388.68401 -388.68401 -0.014260375 -0.018404652 0.0040820349 -0.028458508 -388.68401 0 1812300 -388.68401 -388.68401 -1.6466373e-06 -4.1590963e-06 -1.6572914e-05 1.5792098e-05 -388.68401 0 1812400 -388.68401 -388.68401 -4.0610956e-07 -4.7268651e-07 -3.8152441e-07 -3.6411775e-07 -388.68401 0 1812500 -388.68401 -388.68401 -3.3386145e-09 -8.7456566e-10 9.8005149e-11 -9.2392831e-09 -388.68401 0 1812598 -388.68401 -388.68401 -2.6881984e-08 -3.2191859e-08 -3.0197639e-08 -1.8256455e-08 -388.68401 0 Loop time of 0.596406 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670341065 -388.684012425 -388.684012425 Force two-norm initial, final = 1.22847 6.66428e-11 Force max component initial, final = 1.0669 3.84005e-11 Final line search alpha, max atom move = 1 3.84005e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49224 | 0.49224 | 0.49224 | 0.0 | 82.54 Neigh | 0.029622 | 0.029622 | 0.029622 | 0.0 | 4.97 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.19 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.12 Other | | 0.05462 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812598 -388.60992 -388.60992 459.3442 436.29676 211.56635 730.16949 -388.60992 0 1812600 -388.61037 -388.61037 -30.768353 -9.6511598 95.0884 -177.7423 -388.61037 0 1812700 -388.62749 -388.62749 -123.22947 -109.80277 -48.505459 -211.38018 -388.62749 0 1812800 -388.62894 -388.62894 10.108412 6.0738876 -31.4689 55.720248 -388.62894 0 1812900 -388.62901 -388.62901 -0.47404726 -2.6396976 -0.53074515 1.748301 -388.62901 0 1813000 -388.62902 -388.62902 -1.6944056 -2.2452211 -2.3603573 -0.47763842 -388.62902 0 1813100 -388.62902 -388.62902 -0.813766 -0.69471581 -1.1376804 -0.60890182 -388.62902 0 1813200 -388.62902 -388.62902 -0.039476482 -0.089173807 0.0050032601 -0.0342589 -388.62902 0 1813300 -388.62902 -388.62902 -0.040015119 -0.023774522 -0.04947958 -0.046791255 -388.62902 0 1813400 -388.62902 -388.62902 -0.0036868253 -0.027568255 -0.0078185135 0.024326293 -388.62902 0 1813500 -388.62902 -388.62902 -0.0011730143 -0.0011145854 -0.0011247526 -0.0012797048 -388.62902 0 1813600 -388.62902 -388.62902 -4.9803231e-05 -0.00029482669 0.00022679814 -8.1381137e-05 -388.62902 0 1813700 -388.62902 -388.62902 -1.5911901e-08 1.0245415e-07 1.3956406e-07 -2.8975391e-07 -388.62902 0 1813800 -388.62902 -388.62902 9.8637904e-09 1.2530555e-08 1.3351355e-08 3.7094614e-09 -388.62902 0 1813813 -388.62902 -388.62902 2.6864717e-09 4.2601989e-10 -1.9249642e-09 9.5583593e-09 -388.62902 0 Loop time of 0.761374 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609924764 -388.629023449 -388.629023449 Force two-norm initial, final = 1.08156 2.07863e-11 Force max component initial, final = 0.87099 1.13961e-11 Final line search alpha, max atom move = 1 1.13961e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61081 | 0.61081 | 0.61081 | 0.0 | 80.22 Neigh | 0.056127 | 0.056127 | 0.056127 | 0.0 | 7.37 Comm | 0.025078 | 0.025078 | 0.025078 | 0.0 | 3.29 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.06826 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14152 Ave neighs/atom = 122 Neighbor list builds = 187 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 : 1813813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813813 -388.60003 -388.60003 419.7848 419.03717 271.18959 569.12765 -388.60003 0 1813900 -388.61495 -388.61495 19.015328 20.312978 19.776681 16.956324 -388.61495 0 1814000 -388.61607 -388.61607 3.8936353 3.5619276 -11.107595 19.226573 -388.61607 0 1814100 -388.6161 -388.6161 0.72679854 1.468078 -0.21692107 0.92923866 -388.6161 0 1814200 -388.6161 -388.6161 0.19044854 0.42205754 0.068066213 0.081221885 -388.6161 0 1814300 -388.6161 -388.6161 -0.00053608665 -0.002979903 0.0018962012 -0.00052455818 -388.6161 0 1814400 -388.6161 -388.6161 -0.00011791349 0.00025694516 -0.00084486654 0.00023418092 -388.6161 0 1814456 -388.6161 -388.6161 -0.00026959065 -0.00031490046 0.00026255888 -0.00075643038 -388.6161 0 Loop time of 0.430894 on 1 procs for 643 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 = -388.600025676 -388.616098646 -388.616098646 Force two-norm initial, final = 0.930806 1.03636e-06 Force max component initial, final = 0.680533 9.04614e-07 Final line search alpha, max atom move = 1 9.04614e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32429 | 0.32429 | 0.32429 | 0.0 | 75.26 Neigh | 0.054638 | 0.054638 | 0.054638 | 0.0 | 12.68 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.52 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.03619 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814456 -388.61822 -388.61822 437.50418 515.2458 73.336099 723.93065 -388.61822 0 1814500 -388.62993 -388.62993 31.208683 100.28837 0.65625242 -7.318579 -388.62993 0 1814600 -388.63472 -388.63472 -22.383411 -8.3338484 -38.612159 -20.204226 -388.63472 0 1814700 -388.63487 -388.63487 -0.041032068 1.2904686 2.1692813 -3.5828461 -388.63487 0 1814800 -388.63487 -388.63487 -0.72787886 -1.2811222 1.6560019 -2.5585163 -388.63487 0 1814900 -388.63487 -388.63487 0.048422505 -0.064846826 0.09900459 0.11110975 -388.63487 0 1815000 -388.63487 -388.63487 -0.057338321 -0.018848239 -0.089904297 -0.063262426 -388.63487 0 1815037 -388.63487 -388.63487 -0.0064808162 0.020077512 -0.061942386 0.022422426 -388.63487 0 Loop time of 0.379453 on 1 procs for 581 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 = -388.618222211 -388.634872841 -388.634872841 Force two-norm initial, final = 1.0827 9.88633e-05 Force max component initial, final = 0.867127 7.43661e-05 Final line search alpha, max atom move = 1 7.43661e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29436 | 0.29436 | 0.29436 | 0.0 | 77.58 Neigh | 0.038894 | 0.038894 | 0.038894 | 0.0 | 10.25 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 3.42 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03268 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 Neighbor list builds = 131 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815037 -388.65864 -388.65864 219.52661 252.56492 76.651829 329.36308 -388.65864 0 1815100 -388.66054 -388.66054 -54.644489 -70.751849 -40.085857 -53.095759 -388.66054 0 1815200 -388.66065 -388.66065 1.7007416 -0.80358277 2.6852729 3.2205348 -388.66065 0 1815300 -388.66066 -388.66066 -0.25874984 -1.2417267 -0.5346419 1.0001191 -388.66066 0 1815400 -388.66066 -388.66066 -0.11416354 0.750094 -0.94962278 -0.14296182 -388.66066 0 1815500 -388.66066 -388.66066 -0.0012668251 0.0053629889 -0.0062821919 -0.0028812723 -388.66066 0 1815600 -388.66066 -388.66066 -3.7369296e-06 -2.6674244e-06 -4.0699553e-06 -4.4734091e-06 -388.66066 0 1815700 -388.66066 -388.66066 -7.0908872e-07 7.9878091e-07 5.3942522e-08 -2.9799896e-06 -388.66066 0 1815782 -388.66066 -388.66066 3.7382561e-08 4.0600179e-08 3.7459408e-08 3.4088097e-08 -388.66066 0 Loop time of 0.459703 on 1 procs for 745 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658644711 -388.660655836 -388.660655836 Force two-norm initial, final = 0.51442 9.75794e-11 Force max component initial, final = 0.395251 4.87388e-11 Final line search alpha, max atom move = 1 4.87388e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37979 | 0.37979 | 0.37979 | 0.0 | 82.62 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 4.76 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 3.23 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.12 Other | | 0.04252 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1815782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815782 -388.6773 -388.6773 154.37832 180.82149 54.609384 227.70409 -388.6773 0 1815800 -388.67793 -388.67793 5.6101063 2.9750967 2.8483027 11.00692 -388.67793 0 1815900 -388.67815 -388.67815 4.5142312 2.6674311 6.8467866 4.0284758 -388.67815 0 1816000 -388.67816 -388.67816 0.32128853 0.50441315 -0.09603249 0.55548492 -388.67816 0 1816100 -388.67816 -388.67816 0.36254425 0.57894323 0.50061305 0.0080764763 -388.67816 0 1816200 -388.67816 -388.67816 0.0067930626 -0.10019056 0.05446138 0.066108371 -388.67816 0 1816256 -388.67816 -388.67816 -1.2443931e-05 0.0019629483 -0.001340131 -0.00066014907 -388.67816 0 Loop time of 0.306413 on 1 procs for 474 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 = -388.677295431 -388.67815827 -388.67815827 Force two-norm initial, final = 0.360425 4.21949e-06 Force max component initial, final = 0.273402 2.35737e-06 Final line search alpha, max atom move = 1 2.35737e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23872 | 0.23872 | 0.23872 | 0.0 | 77.91 Neigh | 0.029886 | 0.029886 | 0.029886 | 0.0 | 9.75 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 3.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.10 Other | | 0.02681 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1816256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816256 -388.68348 -388.68348 48.399732 57.023783 17.186189 70.989225 -388.68348 0 1816300 -388.68356 -388.68356 -0.012277842 0.59650384 -0.60276617 -0.030571196 -388.68356 0 1816400 -388.68356 -388.68356 -0.3533313 -0.79858579 -0.15561122 -0.10579687 -388.68356 0 1816500 -388.68356 -388.68356 -0.10725121 -0.090622037 -0.10163412 -0.12949747 -388.68356 0 1816600 -388.68356 -388.68356 -0.00014157374 0.00060700286 0.0035570222 -0.0045887463 -388.68356 0 1816700 -388.68356 -388.68356 1.1502851e-07 3.314246e-06 -1.9954385e-06 -9.7372193e-07 -388.68356 0 1816800 -388.68356 -388.68356 -3.1351234e-09 -8.005665e-09 -7.0877725e-09 5.6880674e-09 -388.68356 0 1816837 -388.68356 -388.68356 1.1885844e-09 7.3070746e-09 5.2450672e-12 -3.7465665e-09 -388.68356 0 Loop time of 0.342543 on 1 procs for 581 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 = -388.683482511 -388.683563042 -388.683563042 Force two-norm initial, final = 0.112883 2.45453e-11 Force max component initial, final = 0.0852652 8.77707e-12 Final line search alpha, max atom move = 1 8.77707e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29148 | 0.29148 | 0.29148 | 0.0 | 85.09 Neigh | 0.0066011 | 0.0066011 | 0.0066011 | 0.0 | 1.93 Comm | 0.010825 | 0.010825 | 0.010825 | 0.0 | 3.16 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.13 Other | | 0.03308 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1816837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816837 -388.67577 -388.67577 -68.932383 -81.543282 -24.477646 -100.77622 -388.67577 0 1816900 -388.67592 -388.67592 -1.1825306 -0.83635 -1.1885202 -1.5227216 -388.67592 0 1817000 -388.67593 -388.67593 0.12783236 0.12649392 0.16644249 0.09056067 -388.67593 0 1817100 -388.67593 -388.67593 -0.0017702506 -0.1016453 0.047235442 0.049099107 -388.67593 0 1817200 -388.67593 -388.67593 -0.022238029 -0.027082137 -0.018616374 -0.021015576 -388.67593 0 1817300 -388.67593 -388.67593 8.3010735e-05 -3.228779e-06 0.002860845 -0.002608584 -388.67593 0 1817400 -388.67593 -388.67593 0.0001167214 0.00012048687 0.00014676925 8.2908076e-05 -388.67593 0 1817500 -388.67593 -388.67593 3.4996803e-05 4.8445829e-05 4.7646384e-05 8.8981972e-06 -388.67593 0 1817600 -388.67593 -388.67593 -3.1090544e-08 -2.4499883e-07 5.8764079e-07 -4.3591359e-07 -388.67593 0 1817700 -388.67593 -388.67593 2.9173865e-09 -1.2370816e-09 -6.5629505e-09 1.6552192e-08 -388.67593 0 1817720 -388.67593 -388.67593 3.7840022e-10 -1.3588945e-10 6.1101435e-10 6.6007576e-10 -388.67593 0 Loop time of 0.519663 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675769104 -388.675930988 -388.675930988 Force two-norm initial, final = 0.160706 3.48797e-12 Force max component initial, final = 0.121055 1.02918e-12 Final line search alpha, max atom move = 1 1.02918e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44295 | 0.44295 | 0.44295 | 0.0 | 85.24 Neigh | 0.0093193 | 0.0093193 | 0.0093193 | 0.0 | 1.79 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 3.14 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.05028 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1817720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817720 -388.65571 -388.65571 -156.09875 -186.07836 -55.993123 -226.22476 -388.65571 0 1817800 -388.65663 -388.65663 0.24797232 0.54429532 1.4190632 -1.2194415 -388.65663 0 1817900 -388.65664 -388.65664 -0.32164954 -1.4537656 0.27327473 0.21554229 -388.65664 0 1818000 -388.65664 -388.65664 -0.0071053972 0.081620588 -0.012877076 -0.090059703 -388.65664 0 1818100 -388.65664 -388.65664 -0.027452454 -0.10097755 0.11608545 -0.097465266 -388.65664 0 1818200 -388.65664 -388.65664 -0.0048574874 -0.0043516425 -0.0058364901 -0.0043843296 -388.65664 0 1818274 -388.65664 -388.65664 -5.02054e-05 -5.7683476e-05 -5.766958e-05 -3.5263145e-05 -388.65664 0 Loop time of 0.334406 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 = -388.655711337 -388.656643562 -388.656643562 Force two-norm initial, final = 0.363169 1.40751e-07 Force max component initial, final = 0.271707 6.92649e-08 Final line search alpha, max atom move = 1 6.92649e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27852 | 0.27852 | 0.27852 | 0.0 | 83.29 Neigh | 0.013611 | 0.013611 | 0.013611 | 0.0 | 4.07 Comm | 0.010558 | 0.010558 | 0.010558 | 0.0 | 3.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.13 Other | | 0.03118 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1818274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818274 -388.62803 -388.62803 -204.41704 -239.09506 -74.126298 -300.02976 -388.62803 0 1818300 -388.62959 -388.62959 -50.900869 -10.839918 -77.023743 -64.838945 -388.62959 0 1818400 -388.63014 -388.63014 -9.0320587 -7.8933089 -7.1842298 -12.018637 -388.63014 0 1818500 -388.63016 -388.63016 0.23204985 -0.086163319 -0.014297845 0.79661073 -388.63016 0 1818600 -388.63016 -388.63016 -0.90405336 -1.1353974 -0.73878526 -0.83797744 -388.63016 0 1818700 -388.63016 -388.63016 -0.062746593 -0.06488582 -0.060106588 -0.06324737 -388.63016 0 1818800 -388.63016 -388.63016 0.064716863 0.17002868 0.040971491 -0.016849582 -388.63016 0 1818900 -388.63016 -388.63016 -0.018718436 -0.018273085 -0.032006032 -0.0058761919 -388.63016 0 1819000 -388.63016 -388.63016 -2.4316436e-05 -0.0029347811 -0.00068500526 0.0035468371 -388.63016 0 1819100 -388.63016 -388.63016 -1.4167801e-05 -2.8499853e-05 -1.6241832e-05 2.2382817e-06 -388.63016 0 1819200 -388.63016 -388.63016 -1.9679448e-07 -1.3180239e-06 -1.9812228e-06 2.7088633e-06 -388.63016 0 1819300 -388.63016 -388.63016 -1.3162214e-10 9.6464664e-09 1.2995676e-09 -1.13409e-08 -388.63016 0 1819400 -388.63016 -388.63016 -3.2071349e-09 -3.7629812e-09 -6.0498204e-09 1.9139694e-10 -388.63016 0 1819434 -388.63016 -388.63016 -4.1168694e-09 -2.1401729e-09 -3.4221854e-09 -6.78825e-09 -388.63016 0 Loop time of 0.686215 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 = -388.628034921 -388.630163091 -388.630163091 Force two-norm initial, final = 0.475961 1.00604e-11 Force max component initial, final = 0.360214 8.14851e-12 Final line search alpha, max atom move = 1 8.14851e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57857 | 0.57857 | 0.57857 | 0.0 | 84.31 Neigh | 0.020433 | 0.020433 | 0.020433 | 0.0 | 2.98 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 3.13 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.12 Other | | 0.06467 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14088 ave 14088 max 14088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14088 Ave neighs/atom = 121.448 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 : 1819434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819434 -388.6041 -388.6041 -358.14124 -518.35609 -81.576668 -474.49097 -388.6041 0 1819500 -388.61001 -388.61001 -131.56195 -126.35206 -87.344225 -180.98956 -388.61001 0 1819600 -388.61028 -388.61028 6.2729782 6.4060459 6.4170452 5.9958436 -388.61028 0 1819700 -388.61029 -388.61029 -0.9141284 -2.1519417 -0.075807124 -0.51463636 -388.61029 0 1819800 -388.6103 -388.6103 -0.40689191 -0.14952607 -0.6724743 -0.39867535 -388.6103 0 1819900 -388.6103 -388.6103 0.65735036 0.87327546 0.23474192 0.86403369 -388.6103 0 1820000 -388.6103 -388.6103 0.10806697 0.16147976 0.055965726 0.10675544 -388.6103 0 1820100 -388.6103 -388.6103 0.050043068 0.03507837 0.063629808 0.051421025 -388.6103 0 1820200 -388.6103 -388.6103 0.073200116 0.073670795 0.065603691 0.080325863 -388.6103 0 1820300 -388.6103 -388.6103 7.1028009e-05 -2.808101e-06 8.0830772e-05 0.00013506136 -388.6103 0 1820400 -388.6103 -388.6103 2.9335166e-06 8.0200299e-05 6.7030132e-05 -0.00013842988 -388.6103 0 1820414 -388.6103 -388.6103 2.6843974e-07 -1.8369575e-06 -1.9128374e-06 4.5551141e-06 -388.6103 0 Loop time of 0.622256 on 1 procs for 980 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 = -388.604104872 -388.610296865 -388.610296865 Force two-norm initial, final = 0.858948 1.10886e-08 Force max component initial, final = 0.621936 5.46355e-09 Final line search alpha, max atom move = 1 5.46355e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50556 | 0.50556 | 0.50556 | 0.0 | 81.25 Neigh | 0.037608 | 0.037608 | 0.037608 | 0.0 | 6.04 Comm | 0.020425 | 0.020425 | 0.020425 | 0.0 | 3.28 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.05777 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14120 ave 14120 max 14120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14120 Ave neighs/atom = 121.724 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820414 -388.59619 -388.59619 -317.00079 -390.70984 -77.763138 -482.52939 -388.59619 0 1820500 -388.63476 -388.63476 -284.22464 -194.63984 -406.93653 -251.09756 -388.63476 0 1820600 -388.63898 -388.63898 -2.4296796 -2.3592399 -0.17197285 -4.7578262 -388.63898 0 1820700 -388.63902 -388.63902 -3.0750402 -2.1183608 -2.3536973 -4.7530626 -388.63902 0 1820800 -388.63905 -388.63905 -3.7037204 -1.7384088 -5.9603911 -3.4123612 -388.63905 0 1820900 -388.63905 -388.63905 -0.05308322 1.0825168 0.80907822 -2.0508447 -388.63905 0 1821000 -388.63905 -388.63905 -0.16622295 -0.35896251 0.063968782 -0.20367511 -388.63905 0 1821100 -388.63905 -388.63905 -0.12182467 -0.11906689 -0.04743807 -0.19896905 -388.63905 0 1821200 -388.63905 -388.63905 -0.003359361 0.013757881 -0.0041390126 -0.019696952 -388.63905 0 1821300 -388.63905 -388.63905 0.0013718064 0.00050239025 0.00077002994 0.0028429989 -388.63905 0 1821400 -388.63905 -388.63905 0.010272603 0.012977601 0.014241137 0.0035990723 -388.63905 0 1821500 -388.63905 -388.63905 -0.00020783353 -7.3854493e-05 -0.00013127093 -0.00041837518 -388.63905 0 1821600 -388.63905 -388.63905 -2.1935537e-08 1.2487489e-07 2.3140434e-07 -4.2208585e-07 -388.63905 0 1821644 -388.63905 -388.63905 3.827757e-07 4.7635708e-07 2.7436334e-07 3.9760669e-07 -388.63905 0 Loop time of 0.758178 on 1 procs for 1230 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596186265 -388.639051417 -388.639051417 Force two-norm initial, final = 0.763188 8.34502e-10 Force max component initial, final = 0.578316 5.68682e-10 Final line search alpha, max atom move = 1 5.68682e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61453 | 0.61453 | 0.61453 | 0.0 | 81.05 Neigh | 0.048573 | 0.048573 | 0.048573 | 0.0 | 6.41 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 3.28 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.12 Other | | 0.06905 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 165 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 : 1821644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821644 -388.68695 -388.68695 -488.0492 -411.25145 -235.63996 -817.2562 -388.68695 0 1821700 -388.70067 -388.70067 26.927633 1.2399021 36.195734 43.347263 -388.70067 0 1821800 -388.70151 -388.70151 -21.448671 -30.707217 -8.9389376 -24.699858 -388.70151 0 1821900 -388.70179 -388.70179 -2.8929258 -3.4441319 -1.1168306 -4.117815 -388.70179 0 1822000 -388.70179 -388.70179 -0.20300238 -0.23194251 -0.15560764 -0.22145699 -388.70179 0 1822100 -388.70179 -388.70179 -0.026025076 0.04184534 -0.094168982 -0.025751585 -388.70179 0 1822200 -388.70179 -388.70179 -0.0032185921 -0.0035044311 -0.0041337525 -0.0020175925 -388.70179 0 1822300 -388.70179 -388.70179 -4.3674031e-05 -4.4593069e-05 -6.3093965e-05 -2.3335058e-05 -388.70179 0 1822400 -388.70179 -388.70179 6.8901973e-08 -5.0339975e-07 -2.1150979e-07 9.2161546e-07 -388.70179 0 1822500 -388.70179 -388.70179 1.3772448e-09 -1.1249035e-08 3.8361794e-08 -2.2981025e-08 -388.70179 0 1822539 -388.70179 -388.70179 -3.1123061e-09 -3.0201208e-09 -7.4979139e-10 -5.5670062e-09 -388.70179 0 Loop time of 0.553437 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686946065 -388.701790078 -388.701790078 Force two-norm initial, final = 1.15601 1.21431e-11 Force max component initial, final = 0.976132 6.6495e-12 Final line search alpha, max atom move = 1 6.6495e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45757 | 0.45757 | 0.45757 | 0.0 | 82.68 Neigh | 0.02536 | 0.02536 | 0.02536 | 0.0 | 4.58 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 3.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.13 Other | | 0.05169 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 1822539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822539 -388.77858 -388.77858 -395.5021 -348.97074 -176.83887 -660.6967 -388.77858 0 1822600 -388.79022 -388.79022 56.806001 32.954366 55.199637 82.264 -388.79022 0 1822700 -388.79067 -388.79067 16.001616 3.1698947 10.706344 34.12861 -388.79067 0 1822800 -388.79067 -388.79067 -0.86544622 -1.6771607 -0.30387668 -0.61530128 -388.79067 0 1822900 -388.79067 -388.79067 -0.31712841 -0.43016356 -1.2251477 0.70392602 -388.79067 0 1823000 -388.79067 -388.79067 -0.018488676 -0.026287043 -0.016285917 -0.012893069 -388.79067 0 1823100 -388.79067 -388.79067 -0.002321805 -0.00077483592 -0.0062329128 4.2333815e-05 -388.79067 0 1823200 -388.79067 -388.79067 -0.0026921906 0.0025104725 -0.0075326334 -0.0030544109 -388.79067 0 1823300 -388.79067 -388.79067 4.7834124e-06 -8.8016554e-05 -4.464025e-05 0.00014700704 -388.79067 0 1823400 -388.79067 -388.79067 2.1753556e-08 1.6438824e-08 2.6087253e-08 2.2734592e-08 -388.79067 0 1823485 -388.79067 -388.79067 -3.3623643e-09 7.2445381e-09 -8.7728569e-09 -8.558774e-09 -388.79067 0 Loop time of 0.585628 on 1 procs for 946 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 = -388.778584565 -388.790674604 -388.790674604 Force two-norm initial, final = 0.951988 1.71482e-11 Force max component initial, final = 0.788143 1.04544e-11 Final line search alpha, max atom move = 1 1.04544e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48115 | 0.48115 | 0.48115 | 0.0 | 82.16 Neigh | 0.030826 | 0.030826 | 0.030826 | 0.0 | 5.26 Comm | 0.018887 | 0.018887 | 0.018887 | 0.0 | 3.23 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.05392 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823485 -388.88522 -388.88522 -276.13302 -189.37891 -99.701892 -539.31827 -388.88522 0 1823500 -388.89282 -388.89282 68.000372 256.31185 -120.53314 68.222411 -388.89282 0 1823600 -388.8957 -388.8957 -5.1524425 -26.677301 38.743738 -27.523764 -388.8957 0 1823700 -388.89584 -388.89584 -3.4996732 -3.0064073 -2.3827759 -5.1098363 -388.89584 0 1823800 -388.89584 -388.89584 -1.1408381 -1.5345067 -2.4669894 0.57898168 -388.89584 0 1823900 -388.89584 -388.89584 -1.1557972 -1.2407293 -1.134137 -1.0925254 -388.89584 0 1824000 -388.89584 -388.89584 -0.16164591 0.19507667 -0.4124045 -0.26760992 -388.89584 0 1824100 -388.89584 -388.89584 -0.23040197 -0.2167815 -0.17227413 -0.30215027 -388.89584 0 1824200 -388.89584 -388.89584 -0.0077177679 0.23265512 -0.12601095 -0.12979748 -388.89584 0 1824300 -388.89584 -388.89584 -0.0072818713 -0.0086652931 -0.0079448236 -0.005235497 -388.89584 0 1824400 -388.89584 -388.89584 -5.8839155e-05 0.00017490081 -0.00047968694 0.00012826867 -388.89584 0 1824500 -388.89584 -388.89584 8.3175826e-07 -8.6912275e-07 2.3775959e-06 9.868016e-07 -388.89584 0 1824600 -388.89584 -388.89584 -9.2470322e-08 -5.7843549e-08 -1.4105018e-07 -7.8517237e-08 -388.89584 0 1824700 -388.89584 -388.89584 -1.3934173e-08 -1.2824014e-08 -1.3957662e-08 -1.5020842e-08 -388.89584 0 1824796 -388.89584 -388.89584 4.4260103e-10 -2.6042737e-10 7.5171113e-10 8.3651933e-10 -388.89584 0 Loop time of 0.802199 on 1 procs for 1311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.885224681 -388.895842421 -388.895842421 Force two-norm initial, final = 0.73695 2.19301e-12 Force max component initial, final = 0.642722 9.97195e-13 Final line search alpha, max atom move = 1 9.97195e-13 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66756 | 0.66756 | 0.66756 | 0.0 | 83.22 Neigh | 0.03285 | 0.03285 | 0.03285 | 0.0 | 4.09 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 3.18 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.13 Other | | 0.07506 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824796 -389.00519 -389.00519 -347.788 -157.39459 -71.174143 -814.79528 -389.00519 0 1824800 -389.0077 -389.0077 -944.45281 -1190.5763 -1396.9546 -245.82749 -389.0077 0 1824900 -389.01793 -389.01793 9.3913033 44.161921 -7.3944985 -8.5935127 -389.01793 0 1825000 -389.01802 -389.01802 -3.3137554 -7.1067572 -1.5175902 -1.3169189 -389.01802 0 1825100 -389.01802 -389.01802 -2.8631633 -4.0091711 1.353494 -5.9338128 -389.01802 0 1825200 -389.01802 -389.01802 -0.031662006 0.19892173 -0.32662097 0.032713217 -389.01802 0 1825300 -389.01802 -389.01802 0.11621264 0.014940759 -0.033707741 0.36740491 -389.01802 0 1825400 -389.01802 -389.01802 0.02978719 0.047374374 -0.070824922 0.11281212 -389.01802 0 1825500 -389.01802 -389.01802 0.058301194 -0.014686064 0.072588301 0.11700135 -389.01802 0 1825600 -389.01802 -389.01802 -8.8605464e-05 0.00064911273 -0.00039319538 -0.00052173374 -389.01802 0 1825700 -389.01802 -389.01802 6.6299957e-05 5.913732e-05 9.5441245e-05 4.4321308e-05 -389.01802 0 1825800 -389.01802 -389.01802 -2.4426119e-08 -1.3392929e-09 -2.0077392e-07 1.2883486e-07 -389.01802 0 1825900 -389.01802 -389.01802 -2.2412619e-09 -3.4247742e-07 1.5754907e-07 1.7820457e-07 -389.01802 0 1825952 -389.01802 -389.01802 4.0756263e-08 2.8693956e-08 5.728568e-08 3.6289155e-08 -389.01802 0 Loop time of 0.700524 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005188656 -389.018021429 -389.018021429 Force two-norm initial, final = 1.03245 8.98759e-11 Force max component initial, final = 0.970116 6.81333e-11 Final line search alpha, max atom move = 1 6.81333e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58733 | 0.58733 | 0.58733 | 0.0 | 83.84 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 3.32 Comm | 0.022378 | 0.022378 | 0.022378 | 0.0 | 3.19 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.13 Other | | 0.06643 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1825952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825952 -389.14372 -389.14372 -418.10144 -283.6092 -155.48445 -815.21066 -389.14372 0 1826000 -389.15439 -389.15439 26.468561 18.473992 18.719281 42.212409 -389.15439 0 1826100 -389.15497 -389.15497 -0.27276483 -0.37989285 -0.029828564 -0.40857307 -389.15497 0 1826200 -389.15498 -389.15498 -0.41283738 -0.476074 -0.38435402 -0.37808411 -389.15498 0 1826300 -389.15498 -389.15498 -0.019090963 -0.0038862941 0.025614345 -0.079000939 -389.15498 0 1826400 -389.15498 -389.15498 0.013871098 0.018623978 0.0062152622 0.016774054 -389.15498 0 1826500 -389.15498 -389.15498 -6.5496072e-05 -5.5467238e-05 0.0001020147 -0.00024303568 -389.15498 0 1826556 -389.15498 -389.15498 2.6496277e-05 2.668174e-05 2.5424318e-05 2.7382774e-05 -389.15498 0 Loop time of 0.375143 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143715907 -389.154979413 -389.154979413 Force two-norm initial, final = 1.09113 5.89443e-08 Force max component initial, final = 0.96969 3.25741e-08 Final line search alpha, max atom move = 1 3.25741e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30629 | 0.30629 | 0.30629 | 0.0 | 81.65 Neigh | 0.021967 | 0.021967 | 0.021967 | 0.0 | 5.86 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.12 Other | | 0.03414 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 1826556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826556 -389.28518 -389.28518 -272.60718 -87.681182 -68.286338 -661.85402 -389.28518 0 1826600 -389.29267 -389.29267 33.791324 25.399823 49.350051 26.624099 -389.29267 0 1826700 -389.29291 -389.29291 -0.49393863 0.048546596 -1.6908264 0.16046392 -389.29291 0 1826800 -389.29292 -389.29292 -1.6018226 -2.2504471 -1.4992478 -1.055773 -389.29292 0 1826900 -389.29292 -389.29292 0.26279031 0.75031205 0.025893942 0.012164948 -389.29292 0 1827000 -389.29292 -389.29292 -0.20056058 -0.14960874 -0.23618592 -0.21588707 -389.29292 0 1827100 -389.29292 -389.29292 0.003584537 0.0034150859 0.0037442861 0.0035942391 -389.29292 0 1827200 -389.29292 -389.29292 -5.6566678e-05 -0.00013547518 -6.1162509e-05 2.6937657e-05 -389.29292 0 1827300 -389.29292 -389.29292 -5.6235556e-06 -5.5463869e-06 -6.046641e-06 -5.2776388e-06 -389.29292 0 1827400 -389.29292 -389.29292 1.2213719e-08 -5.5631425e-08 5.5164752e-08 3.710783e-08 -389.29292 0 1827477 -389.29292 -389.29292 -4.011398e-10 -1.9481502e-09 4.2356588e-09 -3.4909279e-09 -389.29292 0 Loop time of 0.564066 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28518305 -389.292924652 -389.292924652 Force two-norm initial, final = 0.848056 9.58295e-12 Force max component initial, final = 0.786655 5.03201e-12 Final line search alpha, max atom move = 1 5.03201e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46628 | 0.46628 | 0.46628 | 0.0 | 82.66 Neigh | 0.026951 | 0.026951 | 0.026951 | 0.0 | 4.78 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 3.19 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.12 Other | | 0.05201 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827477 -389.4138 -389.4138 -157.5652 59.380577 -10.116054 -521.96013 -389.4138 0 1827500 -389.4186 -389.4186 40.653415 30.104612 57.026349 34.829283 -389.4186 0 1827600 -389.41913 -389.41913 -0.72577668 -0.97900896 0.024556775 -1.2228779 -389.41913 0 1827700 -389.41913 -389.41913 0.14774179 0.16735427 0.48942798 -0.21355689 -389.41913 0 1827800 -389.41913 -389.41913 0.13625263 0.1580492 0.027861283 0.2228474 -389.41913 0 1827900 -389.41913 -389.41913 -0.056858317 -0.046913706 -0.078336418 -0.045324827 -389.41913 0 1828000 -389.41913 -389.41913 -0.0033267579 0.028512537 -0.043546979 0.005054168 -389.41913 0 1828100 -389.41913 -389.41913 -0.00021136828 0.0017368771 -0.0019074212 -0.0004635607 -389.41913 0 1828200 -389.41913 -389.41913 -1.1279365e-06 -6.0967287e-06 -7.3908579e-06 1.0103777e-05 -389.41913 0 1828219 -389.41913 -389.41913 7.4365203e-07 2.535923e-06 2.4185567e-06 -2.7235236e-06 -389.41913 0 Loop time of 0.457797 on 1 procs for 742 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 = -389.413803878 -389.419133804 -389.419133804 Force two-norm initial, final = 0.669805 2.73623e-08 Force max component initial, final = 0.620076 5.91095e-09 Final line search alpha, max atom move = 1 5.91095e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 81.84 Neigh | 0.025586 | 0.025586 | 0.025586 | 0.0 | 5.59 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 3.25 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04199 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1828219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828219 -389.52014 -389.52014 -111.30111 96.420418 7.7555454 -438.07929 -389.52014 0 1828300 -389.52335 -389.52335 -9.9204585 -8.1301608 -3.8292929 -17.801922 -389.52335 0 1828400 -389.52338 -389.52338 0.098521928 0.20867089 -0.47316841 0.56006331 -389.52338 0 1828500 -389.52338 -389.52338 -0.416102 -0.21405481 -0.76649581 -0.26775537 -389.52338 0 1828600 -389.52338 -389.52338 0.096003094 0.10804942 0.074685333 0.10527453 -389.52338 0 1828700 -389.52338 -389.52338 -0.00030700729 -0.00014355307 0.0011760659 -0.0019535347 -389.52338 0 1828800 -389.52338 -389.52338 -0.0023559472 -0.0020050938 -0.0032567601 -0.0018059877 -389.52338 0 1828900 -389.52338 -389.52338 -0.0001747544 -0.0001955622 -0.00021678974 -0.00011191126 -389.52338 0 1829000 -389.52338 -389.52338 -4.8579711e-06 -1.4591916e-05 -2.0299655e-05 2.0317658e-05 -389.52338 0 1829053 -389.52338 -389.52338 1.4748105e-07 4.4706433e-07 -1.2829016e-06 1.2782805e-06 -389.52338 0 Loop time of 0.508935 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 = -389.520142158 -389.523383301 -389.523383301 Force two-norm initial, final = 0.567228 2.2649e-09 Force max component initial, final = 0.520266 1.52335e-09 Final line search alpha, max atom move = 1 1.52335e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41898 | 0.41898 | 0.41898 | 0.0 | 82.33 Neigh | 0.026107 | 0.026107 | 0.026107 | 0.0 | 5.13 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 3.24 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.12 Other | | 0.04658 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1829053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829053 -389.59582 -389.59582 -113.72147 43.220474 29.740012 -414.12489 -389.59582 0 1829100 -389.59771 -389.59771 2.9323173 -26.218152 29.097122 5.9179817 -389.59771 0 1829200 -389.59781 -389.59781 0.12599205 0.18457433 0.2108152 -0.017413369 -389.59781 0 1829300 -389.59781 -389.59781 -0.40795508 0.1238168 -0.82568653 -0.52199553 -389.59781 0 1829400 -389.59781 -389.59781 -0.22486923 0.042253031 -0.40630209 -0.31055865 -389.59781 0 1829500 -389.59781 -389.59781 0.10664784 0.1184148 0.081088038 0.12044068 -389.59781 0 1829600 -389.59781 -389.59781 0.001919316 -0.0019106055 0.0046001307 0.0030684228 -389.59781 0 1829700 -389.59781 -389.59781 0.001701308 0.0029936945 0.0013376226 0.0007726069 -389.59781 0 1829800 -389.59781 -389.59781 3.7765785e-07 1.3517513e-05 -1.1265207e-05 -1.1193329e-06 -389.59781 0 1829900 -389.59781 -389.59781 1.7738529e-08 -2.9036767e-08 -5.0878893e-10 8.2761142e-08 -389.59781 0 1830000 -389.59781 -389.59781 2.2904819e-08 2.1947753e-08 2.9887019e-08 1.6879686e-08 -389.59781 0 1830003 -389.59781 -389.59781 3.9701477e-10 1.1639076e-09 3.8670577e-10 -3.5956904e-10 -389.59781 0 Loop time of 0.577972 on 1 procs for 950 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 = -389.595818257 -389.597808829 -389.597808829 Force two-norm initial, final = 0.513359 3.24589e-12 Force max component initial, final = 0.491734 1.38149e-12 Final line search alpha, max atom move = 1 1.38149e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48437 | 0.48437 | 0.48437 | 0.0 | 83.81 Neigh | 0.019765 | 0.019765 | 0.019765 | 0.0 | 3.42 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 3.18 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.13 Other | | 0.05452 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1830003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830003 -389.64031 -389.64031 -76.951948 -38.973951 37.941379 -229.82327 -389.64031 0 1830100 -389.64086 -389.64086 -1.0152151 0.5432051 1.3859304 -4.9747809 -389.64086 0 1830200 -389.64086 -389.64086 0.079499115 0.21179611 -0.08968297 0.11638421 -389.64086 0 1830300 -389.64086 -389.64086 0.09962517 -0.028524652 0.29003789 0.037362275 -389.64086 0 1830400 -389.64086 -389.64086 -0.0076158021 -0.023195206 -0.0044716284 0.0048194277 -389.64086 0 1830500 -389.64086 -389.64086 -0.001568818 -0.0018451962 -0.0014489672 -0.0014122905 -389.64086 0 1830600 -389.64086 -389.64086 -7.8806138e-05 0.00010921724 -0.00022828233 -0.00011735333 -389.64086 0 1830700 -389.64086 -389.64086 4.2886327e-07 5.463324e-07 1.0107726e-06 -2.7051522e-07 -389.64086 0 1830800 -389.64086 -389.64086 -4.483828e-09 -2.2172455e-09 -1.0799128e-08 -4.3511081e-10 -389.64086 0 1830900 -389.64086 -389.64086 7.0448236e-09 -2.116543e-09 3.4487702e-08 -1.1236688e-08 -389.64086 0 1830981 -389.64086 -389.64086 -1.1687146e-09 -4.9770146e-09 3.1739392e-09 -1.7030685e-09 -389.64086 0 Loop time of 0.588438 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640312574 -389.64086081 -389.64086081 Force two-norm initial, final = 0.287797 8.50127e-12 Force max component initial, final = 0.272851 5.90798e-12 Final line search alpha, max atom move = 1 5.90798e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49544 | 0.49544 | 0.49544 | 0.0 | 84.20 Neigh | 0.016907 | 0.016907 | 0.016907 | 0.0 | 2.87 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 3.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.13 Other | | 0.05637 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1830981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830981 -389.65743 -389.65743 -21.00422 -52.46671 55.5029 -66.048851 -389.65743 0 1831000 -389.65746 -389.65746 -1.4296382 -5.3820134 -0.79235326 1.8854521 -389.65746 0 1831100 -389.65747 -389.65747 0.015145043 -0.1074549 0.077273459 0.075616572 -389.65747 0 1831200 -389.65747 -389.65747 0.00046127532 -0.00066748782 0.0017989767 0.0002523371 -389.65747 0 1831300 -389.65747 -389.65747 -0.00061695328 -0.00063143459 -0.00041741769 -0.00080200755 -389.65747 0 1831400 -389.65747 -389.65747 7.0648607e-07 7.0275902e-07 7.042792e-07 7.1241999e-07 -389.65747 0 1831484 -389.65747 -389.65747 1.9447973e-08 1.9656624e-08 1.3341464e-08 2.5345831e-08 -389.65747 0 Loop time of 0.303147 on 1 procs for 503 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657428501 -389.65747093 -389.65747093 Force two-norm initial, final = 0.120939 4.27025e-11 Force max component initial, final = 0.0784062 3.00892e-11 Final line search alpha, max atom move = 1 3.00892e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25723 | 0.25723 | 0.25723 | 0.0 | 84.85 Neigh | 0.00683 | 0.00683 | 0.00683 | 0.0 | 2.25 Comm | 0.0095496 | 0.0095496 | 0.0095496 | 0.0 | 3.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.13 Other | | 0.02905 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 1831484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831484 -389.65226 -389.65226 3.9226471 -71.178251 64.389923 18.556269 -389.65226 0 1831500 -389.65227 -389.65227 -0.93492725 -0.46806863 2.875225 -5.2119381 -389.65227 0 1831600 -389.65227 -389.65227 0.0099973833 0.0037017695 -0.027656065 0.053946445 -389.65227 0 1831700 -389.65227 -389.65227 -0.011508271 -0.015459191 -0.01380509 -0.0052605326 -389.65227 0 1831800 -389.65227 -389.65227 0.0033435954 0.0047175759 0.0041390319 0.0011741784 -389.65227 0 1831900 -389.65227 -389.65227 -0.0033095484 -0.0040367784 -0.0027464439 -0.0031454229 -389.65227 0 1831919 -389.65227 -389.65227 5.1147841e-06 0.001280751 -9.4146319e-06 -0.0012559921 -389.65227 0 Loop time of 0.254615 on 1 procs for 435 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 = -389.652263804 -389.652274332 -389.652274332 Force two-norm initial, final = 0.116107 2.14568e-06 Force max component initial, final = 0.084493 1.5205e-06 Final line search alpha, max atom move = 1 1.5205e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22097 | 0.22097 | 0.22097 | 0.0 | 86.79 Neigh | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.24 Comm | 0.0076387 | 0.0076387 | 0.0076387 | 0.0 | 3.00 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.13 Other | | 0.02499 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831919 -389.63192 -389.63192 17.315093 -95.098568 68.760446 78.283402 -389.63192 0 1832000 -389.63198 -389.63198 -0.84856242 -1.3118232 -1.4312516 0.19738747 -389.63198 0 1832100 -389.63198 -389.63198 -0.00031013205 0.001811713 -0.0044239439 0.0016818347 -389.63198 0 1832200 -389.63198 -389.63198 -0.0066463419 -0.0047845 -0.0074720305 -0.0076824951 -389.63198 0 1832265 -389.63198 -389.63198 9.7937255e-06 -0.00012269775 -0.00023678636 0.00038886528 -389.63198 0 Loop time of 0.202149 on 1 procs for 346 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 = -389.631923151 -389.631979045 -389.631979045 Force two-norm initial, final = 0.168175 1.15094e-06 Force max component initial, final = 0.112888 4.61578e-07 Final line search alpha, max atom move = 1 4.61578e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17376 | 0.17376 | 0.17376 | 0.0 | 85.95 Neigh | 0.0029228 | 0.0029228 | 0.0029228 | 0.0 | 1.45 Comm | 0.0061464 | 0.0061464 | 0.0061464 | 0.0 | 3.04 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.13 Other | | 0.01902 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1832265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832265 -389.60332 -389.60332 -10.017311 -174.3662 48.0805 96.23377 -389.60332 0 1832300 -389.6034 -389.6034 -3.2912791 -3.0113949 -3.9944103 -2.868032 -389.6034 0 1832400 -389.6034 -389.6034 0.35489285 0.34863717 0.3306399 0.38540147 -389.6034 0 1832500 -389.6034 -389.6034 0.13279008 0.22374978 0.050568792 0.12405167 -389.6034 0 1832600 -389.6034 -389.6034 0.11144082 0.11115059 0.053207131 0.16996475 -389.6034 0 1832700 -389.6034 -389.6034 0.01767551 0.017717953 0.017353493 0.017955083 -389.6034 0 1832800 -389.6034 -389.6034 -0.0011175404 -0.0011483393 -0.00105936 -0.0011449218 -389.6034 0 1832900 -389.6034 -389.6034 2.145737e-05 5.0840557e-05 1.111358e-05 2.4179725e-06 -389.6034 0 1833000 -389.6034 -389.6034 7.929142e-09 3.7004077e-09 1.5518825e-08 4.5681936e-09 -389.6034 0 1833100 -389.6034 -389.6034 -4.3370952e-09 -3.3060231e-09 -1.0924847e-09 -8.6127779e-09 -389.6034 0 1833124 -389.6034 -389.6034 -1.0377972e-09 -8.505511e-10 -3.4848217e-09 1.2219813e-09 -389.6034 0 Loop time of 0.498009 on 1 procs for 859 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 = -389.603317743 -389.603401105 -389.603401105 Force two-norm initial, final = 0.24364 5.6215e-12 Force max component initial, final = 0.20699 4.13649e-12 Final line search alpha, max atom move = 1 4.13649e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43083 | 0.43083 | 0.43083 | 0.0 | 86.51 Neigh | 0.0041049 | 0.0041049 | 0.0041049 | 0.0 | 0.82 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 3.02 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04725 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 14 Dangerous builds = 9 All done Total wall time: 0:21:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6516 13.350817 13.350817 8906.2532 -388.29546 0 100 -389.18716 -389.18716 -71.526652 157.53933 157.53933 -529.65862 -389.18716 0 200 -389.2599 -389.2599 -128.07113 -142.37717 -142.37717 -99.45904 -389.2599 0 300 -389.26924 -389.26924 -5.5956297 -3.9718652 -7.133643 -5.6813808 -389.26924 0 400 -389.27142 -389.27142 -188.99957 -212.40475 -133.8219 -220.77206 -389.27142 0 500 -389.2718 -389.2718 0.70236126 0.77626031 0.78484295 0.54598053 -389.2718 0 600 -389.27181 -389.27181 -2.0785471 -2.4190905 -2.7617223 -1.0548286 -389.27181 0 700 -389.27181 -389.27181 -0.80790653 -1.1853789 -0.40687642 -0.83146427 -389.27181 0 781 -389.27181 -389.27181 0.053139432 0.039610712 0.066356352 0.053451231 -389.27181 0 Loop time of 0.601155 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.295457992 -389.27180927 -389.27180927 Force two-norm initial, final = 11.5079 0.000162762 Force max component initial, final = 10.5675 7.92415e-05 Final line search alpha, max atom move = 1 7.92415e-05 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39442 | 0.39442 | 0.39442 | 0.0 | 65.61 Neigh | 0.13401 | 0.13401 | 0.13401 | 0.0 | 22.29 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 4.11 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04789 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 424 Dangerous builds = 301 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 -389.01121 -389.01121 -1763.156 -1470.4637 -1447.1444 -2371.86 -389.01121 0 800 -389.47609 -389.47609 342.2958 2119.7729 608.24009 -1701.1256 -389.47609 0 900 -389.61736 -389.61736 -490.14059 -414.03523 -432.51199 -623.87455 -389.61736 0 1000 -389.64957 -389.64957 25.124402 0.27938104 52.941105 22.15272 -389.64957 0 1100 -389.65713 -389.65713 -41.192451 13.713519 -59.329593 -77.961278 -389.65713 0 1200 -389.65778 -389.65778 -0.66034032 -4.2037002 2.8116259 -0.58894665 -389.65778 0 1300 -389.65798 -389.65798 3.2648204 -0.67104424 7.0527889 3.4127164 -389.65798 0 1400 -389.658 -389.658 -4.7203677 -1.8105239 -10.426071 -1.9245086 -389.658 0 1500 -389.65801 -389.65801 -0.21859093 0.80641932 -3.9714441 2.509252 -389.65801 0 1600 -389.65801 -389.65801 0.94662722 2.0017647 0.22340706 0.61470988 -389.65801 0 1700 -389.65801 -389.65801 0.12139479 0.14135589 0.063555587 0.15927288 -389.65801 0 1800 -389.65801 -389.65801 0.5356062 0.86175902 -0.029401859 0.77446143 -389.65801 0 1900 -389.65801 -389.65801 0.0024359304 -0.0022874432 0.03719576 -0.027600526 -389.65801 0 2000 -389.65801 -389.65801 0.0012022611 0.0015198446 -0.034188915 0.036275853 -389.65801 0 2057 -389.65801 -389.65801 -0.011427165 0.016151892 -0.007956772 -0.042476615 -389.65801 0 Loop time of 0.871812 on 1 procs for 1276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011206427 -389.65801172 -389.65801172 Force two-norm initial, final = 3.87473 5.68349e-05 Force max component initial, final = 2.83105 5.07114e-05 Final line search alpha, max atom move = 1 5.07114e-05 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65225 | 0.65225 | 0.65225 | 0.0 | 74.82 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 13.00 Comm | 0.031994 | 0.031994 | 0.031994 | 0.0 | 3.67 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07402 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 369 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 : 2057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057 -389.65774 -389.65774 0.11934421 -10.738792 10.253108 0.84371677 -389.65774 0 2100 -389.65774 -389.65774 0.0012015199 0.0021705659 -0.0016965858 0.0031305796 -389.65774 0 2200 -389.65774 -389.65774 -0.00030134106 -0.00018832808 -0.00041049158 -0.00030520352 -389.65774 0 2203 -389.65774 -389.65774 -8.8347579e-06 0.00013713255 0.00015907758 -0.0003227144 -389.65774 0 Loop time of 0.0848711 on 1 procs for 146 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 = -389.657738261 -389.65773846 -389.65773846 Force two-norm initial, final = 0.0176542 4.77788e-07 Force max component initial, final = 0.0127476 3.83081e-07 Final line search alpha, max atom move = 1 3.83081e-07 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073933 | 0.073933 | 0.073933 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026343 | 0.0026343 | 0.0026343 | 0.0 | 3.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.12 Other | | 0.008169 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203 -389.65694 -389.65694 0.37887338 -11.744176 10.281713 2.5990833 -389.65694 0 2300 -389.65694 -389.65694 0.0034829395 -0.004487531 0.0073926075 0.007543742 -389.65694 0 2400 -389.65694 -389.65694 0.00013148671 0.00021360964 0.00011701373 6.3836744e-05 -389.65694 0 2500 -389.65694 -389.65694 -1.2130447e-06 -1.8442721e-06 -6.8436504e-07 -1.110497e-06 -389.65694 0 2600 -389.65694 -389.65694 9.3521556e-07 1.9663626e-07 1.5215956e-06 1.0874148e-06 -389.65694 0 2685 -389.65694 -389.65694 2.2272456e-08 1.8214641e-08 3.3487642e-08 1.5115084e-08 -389.65694 0 Loop time of 0.297593 on 1 procs for 482 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 = -389.656938251 -389.656938512 -389.656938512 Force two-norm initial, final = 0.0187908 5.41192e-11 Force max component initial, final = 0.0139411 3.97513e-11 Final line search alpha, max atom move = 1 3.97513e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25796 | 0.25796 | 0.25796 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009295 | 0.009295 | 0.009295 | 0.0 | 3.12 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.14 Other | | 0.02985 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 2685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2685 -389.65564 -389.65564 0.84438107 -12.489294 10.561267 4.4611706 -389.65564 0 2700 -389.65564 -389.65564 -0.61994772 -0.28002739 -1.2346178 -0.34519795 -389.65564 0 2800 -389.65564 -389.65564 -0.013603146 -0.013500547 -0.015688373 -0.011620519 -389.65564 0 2900 -389.65564 -389.65564 -0.0032873231 -0.0075047023 0.0045941853 -0.0069514523 -389.65564 0 3000 -389.65564 -389.65564 -0.0020743098 -0.0048965794 0.0050513163 -0.0063776662 -389.65564 0 3100 -389.65564 -389.65564 -7.1669499e-05 -0.0001189164 -3.1200373e-05 -6.4891719e-05 -389.65564 0 3200 -389.65564 -389.65564 1.1108186e-08 1.2737697e-07 -5.5329779e-08 -3.8722631e-08 -389.65564 0 3230 -389.65564 -389.65564 1.5061082e-09 6.5541126e-09 2.1063189e-09 -4.1421069e-09 -389.65564 0 Loop time of 0.333373 on 1 procs for 545 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 = -389.655642372 -389.655642749 -389.655642749 Force two-norm initial, final = 0.020145 1.95716e-11 Force max component initial, final = 0.0148256 7.78029e-12 Final line search alpha, max atom move = 1 7.78029e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28911 | 0.28911 | 0.28911 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 3.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.03301 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 3230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3230 -389.65388 -389.65388 1.3956759 -13.058271 10.907951 6.3373477 -389.65388 0 3300 -389.65388 -389.65388 0.0036407462 0.0031986386 0.0055225424 0.0022010574 -389.65388 0 3400 -389.65388 -389.65388 3.7974916e-06 -6.6849807e-06 6.2477555e-05 -4.4400099e-05 -389.65388 0 3500 -389.65388 -389.65388 -2.7820089e-08 3.4124362e-07 -9.8213226e-07 5.5742837e-07 -389.65388 0 3594 -389.65388 -389.65388 -1.0142542e-08 -1.3568115e-08 -8.1120624e-09 -8.7474478e-09 -389.65388 0 Loop time of 0.213951 on 1 procs for 364 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 = -389.653883448 -389.653883994 -389.653883994 Force two-norm initial, final = 0.0215921 4.63886e-11 Force max component initial, final = 0.015501 1.61066e-11 Final line search alpha, max atom move = 1 1.61066e-11 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18598 | 0.18598 | 0.18598 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006572 | 0.006572 | 0.006572 | 0.0 | 3.07 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.13 Other | | 0.02108 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 3594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3594 -389.65169 -389.65169 1.9070299 -13.511792 11.130934 8.1019472 -389.65169 0 3600 -389.6517 -389.6517 0.021035831 0.21875815 -0.071024842 -0.08462582 -389.6517 0 3700 -389.6517 -389.6517 -0.19780219 -0.06045264 -0.37843066 -0.15452325 -389.6517 0 3800 -389.6517 -389.6517 -0.023264805 -0.0063838804 -0.059464475 -0.0039460604 -389.6517 0 3900 -389.6517 -389.6517 -0.0088763676 -0.0066258961 -0.016652985 -0.0033502216 -389.6517 0 3951 -389.6517 -389.6517 0.0050809052 0.0062895641 0.0043461654 0.0046069861 -389.6517 0 Loop time of 0.20937 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 = -389.651694996 -389.651695743 -389.651695743 Force two-norm initial, final = 0.0229591 1.40988e-05 Force max component initial, final = 0.0160394 7.4663e-06 Final line search alpha, max atom move = 1 7.4663e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18223 | 0.18223 | 0.18223 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063775 | 0.0063775 | 0.0063775 | 0.0 | 3.05 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.14 Other | | 0.02042 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 3951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3951 -389.64911 -389.64911 2.4294681 -13.81731 11.301415 9.8042985 -389.64911 0 4000 -389.64911 -389.64911 -0.041588291 -0.022169526 -0.053916603 -0.048678745 -389.64911 0 4100 -389.64911 -389.64911 -0.025030363 -0.046060243 0.0071598644 -0.036190709 -389.64911 0 4200 -389.64911 -389.64911 -0.00055268906 -0.00081075276 -0.00020979237 -0.00063752206 -389.64911 0 4300 -389.64911 -389.64911 -2.0529083e-05 -0.00012939515 3.7802606e-05 3.0005299e-05 -389.64911 0 4400 -389.64911 -389.64911 6.1059431e-07 4.0562645e-06 -2.5090458e-06 2.8456419e-07 -389.64911 0 4500 -389.64911 -389.64911 8.2685798e-10 2.6571806e-09 -3.202102e-10 1.4360358e-10 -389.64911 0 4600 -389.64911 -389.64911 -7.922192e-10 1.7664754e-09 -3.707494e-09 -4.3563902e-10 -389.64911 0 4615 -389.64911 -389.64911 1.2691646e-09 1.6618751e-09 9.3486413e-10 1.2107546e-09 -389.64911 0 Loop time of 0.385547 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649111161 -389.649112145 -389.649112145 Force two-norm initial, final = 0.0242593 2.832e-12 Force max component initial, final = 0.0164021 1.97281e-12 Final line search alpha, max atom move = 1 1.97281e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33508 | 0.33508 | 0.33508 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 3.10 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03793 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 4615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4615 -389.64617 -389.64617 2.923535 -14.011189 11.374378 11.407416 -389.64617 0 4700 -389.64617 -389.64617 0.2534853 0.035538158 0.21823547 0.50668228 -389.64617 0 4800 -389.64617 -389.64617 0.044900684 0.070290668 0.067434161 -0.0030227771 -389.64617 0 4900 -389.64617 -389.64617 0.06385458 0.12451529 0.075985963 -0.0089375162 -389.64617 0 5000 -389.64617 -389.64617 0.0055132582 0.072426312 -0.01753559 -0.038350947 -389.64617 0 5100 -389.64617 -389.64617 -2.5966621e-05 8.0507781e-05 -8.6327925e-05 -7.2079717e-05 -389.64617 0 5200 -389.64617 -389.64617 -5.2960935e-07 -7.4353747e-06 -1.1996068e-05 1.7842615e-05 -389.64617 0 5300 -389.64617 -389.64617 -1.1316724e-07 6.4028291e-07 -8.6254679e-07 -1.1723785e-07 -389.64617 0 5358 -389.64617 -389.64617 9.4862043e-08 7.2232245e-08 1.1394525e-07 9.8408631e-08 -389.64617 0 Loop time of 0.441871 on 1 procs for 743 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646166707 -389.646167942 -389.646167942 Force two-norm initial, final = 0.0254515 1.98388e-10 Force max component initial, final = 0.0166323 1.3526e-10 Final line search alpha, max atom move = 1 1.3526e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38354 | 0.38354 | 0.38354 | 0.0 | 86.80 Neigh | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.15 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 3.06 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.13 Other | | 0.04347 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 5358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5358 -389.6429 -389.6429 3.4572218 -13.98525 11.392944 12.963971 -389.6429 0 5400 -389.6429 -389.6429 0.16942976 0.5893156 0.20511751 -0.28614383 -389.6429 0 5500 -389.6429 -389.6429 0.12463334 0.060059487 0.18017504 0.13366551 -389.6429 0 5600 -389.6429 -389.6429 0.074671361 -0.077298953 0.060849669 0.24046337 -389.6429 0 5700 -389.6429 -389.6429 0.083359688 0.046789616 0.084389446 0.1189 -389.6429 0 5792 -389.6429 -389.6429 0.0015093863 0.0012225768 0.0016713743 0.0016342079 -389.6429 0 Loop time of 0.25801 on 1 procs for 434 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 = -389.642896941 -389.642898453 -389.642898453 Force two-norm initial, final = 0.026502 3.58393e-06 Force max component initial, final = 0.0166016 1.98403e-06 Final line search alpha, max atom move = 1 1.98403e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22398 | 0.22398 | 0.22398 | 0.0 | 86.81 Neigh | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.23 Comm | 0.0078809 | 0.0078809 | 0.0078809 | 0.0 | 3.05 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.13 Other | | 0.02518 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 5792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5792 -389.63934 -389.63934 3.6409272 -14.556633 11.257605 14.221809 -389.63934 0 5800 -389.63934 -389.63934 1.5650216 1.4917962 1.5034471 1.6998215 -389.63934 0 5900 -389.63934 -389.63934 0.0022840134 0.00095094448 0.0025105573 0.0033905385 -389.63934 0 6000 -389.63934 -389.63934 5.2033622e-05 0.00015475618 -0.00048985853 0.00049120322 -389.63934 0 6100 -389.63934 -389.63934 8.1256397e-05 4.1381767e-05 8.1002936e-05 0.00012138449 -389.63934 0 6200 -389.63934 -389.63934 5.5454083e-09 -2.2228574e-08 1.2084559e-08 2.678024e-08 -389.63934 0 6241 -389.63934 -389.63934 3.9333805e-09 1.8539328e-08 -4.2637756e-09 -2.4754105e-09 -389.63934 0 Loop time of 0.265871 on 1 procs for 449 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 = -389.639336984 -389.639338744 -389.639338744 Force two-norm initial, final = 0.0277555 4.03345e-11 Force max component initial, final = 0.0172799 2.20083e-11 Final line search alpha, max atom move = 1 2.20083e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22953 | 0.22953 | 0.22953 | 0.0 | 86.33 Neigh | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.67 Comm | 0.0082295 | 0.0082295 | 0.0082295 | 0.0 | 3.10 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.12 Other | | 0.02595 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6241 -389.63551 -389.63551 2.8506101 -17.069185 10.824884 14.796132 -389.63551 0 6300 -389.63552 -389.63552 -0.026058746 0.045240779 -0.058383149 -0.065033869 -389.63552 0 6400 -389.63552 -389.63552 -0.051301276 0.018890845 -0.095146699 -0.077647975 -389.63552 0 6500 -389.63552 -389.63552 -0.0035500655 -0.0068158811 0.0034470208 -0.0072813364 -389.63552 0 6600 -389.63552 -389.63552 -0.0020768447 -0.002119337 -0.0022530906 -0.0018581065 -389.63552 0 6700 -389.63552 -389.63552 -8.1514107e-06 -4.4847149e-06 -4.845848e-06 -1.5123669e-05 -389.63552 0 6794 -389.63552 -389.63552 3.1749251e-08 3.5342826e-08 4.5945468e-08 1.3959458e-08 -389.63552 0 Loop time of 0.338719 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 = -389.635514931 -389.635516824 -389.635516824 Force two-norm initial, final = 0.0298707 7.23101e-11 Force max component initial, final = 0.0202626 5.45409e-11 Final line search alpha, max atom move = 1 5.45409e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29378 | 0.29378 | 0.29378 | 0.0 | 86.73 Neigh | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.17 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 3.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.13 Other | | 0.03349 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 6794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6794 -389.63145 -389.63145 1.9603254 -19.672527 10.310982 15.242521 -389.63145 0 6800 -389.63145 -389.63145 0.071550345 -0.040569766 1.1038914 -0.8486706 -389.63145 0 6900 -389.63146 -389.63146 0.18412632 0.45166042 0.25744219 -0.15672364 -389.63146 0 7000 -389.63146 -389.63146 0.036350903 0.058162245 0.026453333 0.02443713 -389.63146 0 7100 -389.63146 -389.63146 0.062479296 0.081192777 0.10856191 -0.0023167983 -389.63146 0 7200 -389.63146 -389.63146 0.028353326 0.022958266 0.020094604 0.042007108 -389.63146 0 7300 -389.63146 -389.63146 1.0191449e-05 1.3348109e-05 6.3663705e-06 1.0859868e-05 -389.63146 0 7302 -389.63146 -389.63146 3.8723752e-07 3.4192952e-05 2.5686795e-05 -5.8718034e-05 -389.63146 0 Loop time of 0.306041 on 1 procs for 508 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 = -389.631453409 -389.631455416 -389.631455416 Force two-norm initial, final = 0.0320989 8.92209e-08 Force max component initial, final = 0.0233531 6.97026e-08 Final line search alpha, max atom move = 1 6.97026e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26631 | 0.26631 | 0.26631 | 0.0 | 87.02 Neigh | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.20 Comm | 0.0092504 | 0.0092504 | 0.0092504 | 0.0 | 3.02 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.12 Other | | 0.02939 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 7302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7302 -389.62718 -389.62718 1.0128 -22.22085 9.7123809 15.54687 -389.62718 0 7400 -389.62718 -389.62718 0.039860588 -0.090776949 0.024606816 0.1857519 -389.62718 0 7500 -389.62718 -389.62718 0.031501643 0.1006882 -0.11492421 0.10874093 -389.62718 0 7600 -389.62718 -389.62718 0.019835879 0.085743912 0.0022445365 -0.028480812 -389.62718 0 7700 -389.62718 -389.62718 0.002729748 0.0019386204 0.002748413 0.0035022104 -389.62718 0 7800 -389.62718 -389.62718 3.1269606e-05 2.2435453e-05 5.5712128e-05 1.5661237e-05 -389.62718 0 7870 -389.62718 -389.62718 -1.025868e-06 -9.8213959e-07 -1.341453e-06 -7.5401127e-07 -389.62718 0 Loop time of 0.335659 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.627175544 -389.627177638 -389.627177638 Force two-norm initial, final = 0.0343014 2.17607e-09 Force max component initial, final = 0.0263783 1.59242e-09 Final line search alpha, max atom move = 1 1.59242e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29201 | 0.29201 | 0.29201 | 0.0 | 87.00 Neigh | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.17 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 3.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.13 Other | | 0.03234 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 7870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7870 -389.6227 -389.6227 0.097189298 -24.673217 9.0917657 15.873019 -389.6227 0 7900 -389.62271 -389.62271 -0.61585864 -0.57444068 -0.37417608 -0.89895916 -389.62271 0 8000 -389.62271 -389.62271 0.03163154 -0.0078525224 0.068625685 0.034121459 -389.62271 0 8100 -389.62271 -389.62271 0.023752009 0.013968138 0.03102417 0.02626372 -389.62271 0 8200 -389.62271 -389.62271 0.019576651 0.011570317 0.039733251 0.0074263852 -389.62271 0 8235 -389.62271 -389.62271 -0.00011542183 0.0086024811 -0.0040505772 -0.0048981694 -389.62271 0 Loop time of 0.223281 on 1 procs for 365 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 = -389.622704687 -389.622706879 -389.622706879 Force two-norm initial, final = 0.0365546 1.28277e-05 Force max component initial, final = 0.0292896 1.02124e-05 Final line search alpha, max atom move = 1 1.02124e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19401 | 0.19401 | 0.19401 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068352 | 0.0068352 | 0.0068352 | 0.0 | 3.06 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.15 Other | | 0.02204 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 8235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8235 -389.61806 -389.61806 -0.89290928 -27.152508 8.3337652 16.140014 -389.61806 0 8300 -389.61807 -389.61807 -0.11073233 -0.12701154 -0.095138056 -0.11004739 -389.61807 0 8400 -389.61807 -389.61807 -0.00078165153 0.0015669124 -0.0017723554 -0.0021395116 -389.61807 0 8500 -389.61807 -389.61807 -2.6816781e-05 -2.1899356e-05 -4.4310252e-05 -1.4240733e-05 -389.61807 0 8600 -389.61807 -389.61807 2.1932859e-07 -9.583893e-08 -2.4667055e-07 1.0004953e-06 -389.61807 0 8700 -389.61807 -389.61807 -9.6569616e-09 1.7498482e-07 2.8918567e-08 -2.3287427e-07 -389.61807 0 8772 -389.61807 -389.61807 -2.0312998e-10 2.1374884e-10 7.3116972e-10 -1.5543085e-09 -389.61807 0 Loop time of 0.313072 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 = -389.6180645 -389.618066787 -389.618066787 Force two-norm initial, final = 0.0388627 3.3191e-12 Force max component initial, final = 0.0322328 1.84508e-12 Final line search alpha, max atom move = 1 1.84508e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27314 | 0.27314 | 0.27314 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094736 | 0.0094736 | 0.0094736 | 0.0 | 3.03 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.13 Other | | 0.02996 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 8772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8772 -389.61328 -389.61328 -2.0387187 -29.652238 7.39612 16.139962 -389.61328 0 8800 -389.61328 -389.61328 -0.0099247772 -0.031437592 0.075774291 -0.074111031 -389.61328 0 8900 -389.61328 -389.61328 -0.15100001 -0.15817518 -0.16122836 -0.13359648 -389.61328 0 9000 -389.61328 -389.61328 -0.026891217 -0.045381607 0.0043789873 -0.039671033 -389.61328 0 9100 -389.61328 -389.61328 0.03894413 0.05076033 0.025850068 0.040221993 -389.61328 0 9200 -389.61328 -389.61328 4.5599706e-05 3.7646699e-05 0.00030868193 -0.00020952951 -389.61328 0 9300 -389.61328 -389.61328 -2.7158546e-06 -4.3552181e-05 9.7807252e-05 -6.2402635e-05 -389.61328 0 9400 -389.61328 -389.61328 -6.4733512e-06 -7.403144e-06 -7.2090463e-06 -4.8078633e-06 -389.61328 0 9500 -389.61328 -389.61328 -3.8325554e-10 -2.6461449e-10 -6.7758144e-11 -8.1739399e-10 -389.61328 0 9510 -389.61328 -389.61328 4.7044369e-09 7.7835415e-09 3.6565549e-09 2.6732143e-09 -389.61328 0 Loop time of 0.438313 on 1 procs for 738 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 = -389.613279821 -389.613282145 -389.613282145 Force two-norm initial, final = 0.0410957 1.109e-11 Force max component initial, final = 0.0352002 9.2402e-12 Final line search alpha, max atom move = 1 9.2402e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38197 | 0.38197 | 0.38197 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 3.01 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.14 Other | | 0.04238 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 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 : 9510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9510 -389.60838 -389.60838 -3.1943224 -32.053864 6.3994367 16.071461 -389.60838 0 9600 -389.60838 -389.60838 -0.024631774 -0.017639945 -0.043962383 -0.012292995 -389.60838 0 9700 -389.60838 -389.60838 -0.0018628563 -0.0067668868 -0.00053866157 0.0017169796 -389.60838 0 9800 -389.60838 -389.60838 2.8365644e-05 -1.3754784e-05 -7.1219299e-05 0.00017007102 -389.60838 0 9827 -389.60838 -389.60838 4.572582e-07 1.5286352e-05 1.6282186e-06 -1.5542796e-05 -389.60838 0 Loop time of 0.188917 on 1 procs for 317 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 = -389.608375881 -389.608378237 -389.608378237 Force two-norm initial, final = 0.0432953 2.76002e-08 Force max component initial, final = 0.0380511 1.84503e-08 Final line search alpha, max atom move = 1 1.84503e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16403 | 0.16403 | 0.16403 | 0.0 | 86.83 Neigh | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.30 Comm | 0.0057182 | 0.0057182 | 0.0057182 | 0.0 | 3.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.12 Other | | 0.01833 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9827 -389.60338 -389.60338 -4.4748397 -34.362128 5.2562331 15.681376 -389.60338 0 9900 -389.60338 -389.60338 0.00097447825 0.76739075 -0.31357161 -0.45089571 -389.60338 0 10000 -389.60338 -389.60338 0.013050703 0.069491252 0.11616236 -0.1465015 -389.60338 0 10100 -389.60338 -389.60338 -0.0090363702 0.024575233 -0.035281828 -0.016402515 -389.60338 0 10200 -389.60338 -389.60338 0.00025795031 0.0027617599 -0.0034372721 0.0014493631 -389.60338 0 10300 -389.60338 -389.60338 8.2070339e-06 0.00026276752 -8.4326801e-05 -0.00015381962 -389.60338 0 10331 -389.60338 -389.60338 -0.00035920542 -0.00037156016 -0.00032935383 -0.00037670227 -389.60338 0 Loop time of 0.296939 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603378239 -389.603380563 -389.603380563 Force two-norm initial, final = 0.0453141 7.4052e-07 Force max component initial, final = 0.0407912 4.47168e-07 Final line search alpha, max atom move = 1 4.47168e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25818 | 0.25818 | 0.25818 | 0.0 | 86.95 Neigh | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.19 Comm | 0.0090733 | 0.0090733 | 0.0090733 | 0.0 | 3.06 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.11 Other | | 0.02869 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 10331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10331 -389.59831 -389.59831 -5.8428809 -36.708397 4.0730496 15.106704 -389.59831 0 10400 -389.59832 -389.59832 -0.47929386 -0.55973498 -0.34707366 -0.53107294 -389.59832 0 10500 -389.59832 -389.59832 -0.0071313729 -0.024158397 0.029930495 -0.027166217 -389.59832 0 10600 -389.59832 -389.59832 -0.0022744637 0.0071369498 -0.011868974 -0.0020913674 -389.59832 0 10700 -389.59832 -389.59832 0.00046890975 0.00050592467 0.00048174638 0.00041905821 -389.59832 0 10795 -389.59832 -389.59832 3.0786354e-05 3.4832482e-05 3.1641655e-05 2.5884925e-05 -389.59832 0 Loop time of 0.277536 on 1 procs for 464 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 = -389.598312825 -389.598315098 -389.598315098 Force two-norm initial, final = 0.0474033 6.39068e-08 Force max component initial, final = 0.0435762 4.1351e-08 Final line search alpha, max atom move = 1 4.1351e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24034 | 0.24034 | 0.24034 | 0.0 | 86.60 Neigh | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.42 Comm | 0.0083997 | 0.0083997 | 0.0083997 | 0.0 | 3.03 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.12 Other | | 0.02722 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 10795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10795 -389.5932 -389.5932 -7.1622904 -38.987891 2.9931938 14.507826 -389.5932 0 10800 -389.5932 -389.5932 -0.35182076 -2.3062072 -0.42215306 1.672898 -389.5932 0 10900 -389.5932 -389.5932 0.050490681 0.072128763 0.055794354 0.023548926 -389.5932 0 11000 -389.5932 -389.5932 -0.025681251 -0.0067468137 -0.034442024 -0.035854916 -389.5932 0 11100 -389.5932 -389.5932 -0.021220358 -0.015533042 -0.025958014 -0.022170017 -389.5932 0 11200 -389.5932 -389.5932 8.3989999e-06 1.2040326e-05 1.1903628e-05 1.2530453e-06 -389.5932 0 11269 -389.5932 -389.5932 -4.5789883e-06 -4.7359797e-06 -4.0219113e-06 -4.979074e-06 -389.5932 0 Loop time of 0.283314 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593201604 -389.593203848 -389.593203848 Force two-norm initial, final = 0.0495381 1.68177e-08 Force max component initial, final = 0.0462819 5.91037e-09 Final line search alpha, max atom move = 1 5.91037e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24563 | 0.24563 | 0.24563 | 0.0 | 86.70 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.40 Comm | 0.0086081 | 0.0086081 | 0.0086081 | 0.0 | 3.04 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.13 Other | | 0.0275 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 11269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11269 -389.58806 -389.58806 -7.4812777 -39.432718 1.9392681 15.049617 -389.58806 0 11300 -389.58806 -389.58806 -0.0058780312 0.2135658 0.17682049 -0.40802038 -389.58806 0 11400 -389.58806 -389.58806 0.018817429 0.068339523 0.021160611 -0.033047849 -389.58806 0 11500 -389.58806 -389.58806 -0.00026274862 -0.0002737686 -0.00023492098 -0.00027955627 -389.58806 0 11600 -389.58806 -389.58806 -2.337567e-05 -2.5728441e-05 -2.6548709e-06 -4.17437e-05 -389.58806 0 11700 -389.58806 -389.58806 -7.9339611e-09 1.6620065e-07 -8.0405135e-08 -1.095974e-07 -389.58806 0 11800 -389.58806 -389.58806 1.9801874e-08 1.9503491e-08 2.6706712e-08 1.3195419e-08 -389.58806 0 11900 -389.58806 -389.58806 -1.8169201e-09 -6.7343488e-09 8.8929782e-10 3.9429067e-10 -389.58806 0 11933 -389.58806 -389.58806 1.0709772e-09 1.6931591e-09 5.8407371e-10 9.3569871e-10 -389.58806 0 Loop time of 0.397227 on 1 procs for 664 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 = -389.588055785 -389.58805812 -389.58805812 Force two-norm initial, final = 0.0501856 2.88904e-12 Force max component initial, final = 0.0468096 2.00999e-12 Final line search alpha, max atom move = 1 2.00999e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34453 | 0.34453 | 0.34453 | 0.0 | 86.73 Neigh | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.32 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 3.09 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.03853 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 11933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11933 -389.58288 -389.58288 -7.5126562 -39.376689 0.89391006 15.94481 -389.58288 0 12000 -389.58288 -389.58288 -0.144275 -0.16855077 -0.11330096 -0.15097327 -389.58288 0 12100 -389.58288 -389.58288 -0.077342899 0.043808068 -0.1225366 -0.15330016 -389.58288 0 12112 -389.58288 -389.58288 -0.026442303 -0.034677191 0.0097043592 -0.054354079 -389.58288 0 Loop time of 0.107513 on 1 procs for 179 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 = -389.582877068 -389.58287953 -389.58287953 Force two-norm initial, final = 0.0504741 0.000117948 Force max component initial, final = 0.0467427 6.45194e-05 Final line search alpha, max atom move = 1 6.45194e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092716 | 0.092716 | 0.092716 | 0.0 | 86.24 Neigh | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 1.05 Comm | 0.003325 | 0.003325 | 0.003325 | 0.0 | 3.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.12 Other | | 0.01018 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 12112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12112 -389.57767 -389.57767 -7.5416822 -39.342298 -0.12658802 16.843839 -389.57767 0 12200 -389.57767 -389.57767 0.29208331 0.36207034 0.057030518 0.45714906 -389.57767 0 12300 -389.57767 -389.57767 0.030287372 0.0021260356 0.025104094 0.063631988 -389.57767 0 12400 -389.57767 -389.57767 0.023826602 0.022217394 0.042686799 0.006575613 -389.57767 0 12500 -389.57767 -389.57767 -0.0078223126 -0.033503089 -0.041364735 0.051400886 -389.57767 0 12600 -389.57767 -389.57767 0.0019495087 0.0023958567 0.0023209268 0.0011317425 -389.57767 0 12700 -389.57767 -389.57767 -1.4092914e-06 -9.0755349e-07 -1.2649969e-06 -2.0553237e-06 -389.57767 0 12800 -389.57767 -389.57767 -9.6217277e-09 -1.133325e-08 -1.7735093e-08 2.0316047e-10 -389.57767 0 12900 -389.57767 -389.57767 -6.4433561e-09 -5.196746e-09 -4.1020001e-09 -1.0031322e-08 -389.57767 0 12909 -389.57767 -389.57767 -2.9696764e-09 9.0798496e-10 -7.1028243e-09 -2.71419e-09 -389.57767 0 Loop time of 0.471838 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577667105 -389.577669665 -389.577669665 Force two-norm initial, final = 0.0508394 9.39444e-12 Force max component initial, final = 0.0467016 8.43133e-12 Final line search alpha, max atom move = 1 8.43133e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40996 | 0.40996 | 0.40996 | 0.0 | 86.88 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.31 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.05 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04535 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 12909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12909 -389.57243 -389.57243 -7.4917168 -39.2179 -1.1609584 17.903708 -389.57243 0 13000 -389.57243 -389.57243 0.4129397 0.67483832 0.14881529 0.41516549 -389.57243 0 13100 -389.57243 -389.57243 0.12122208 0.19794232 0.076385864 0.089338046 -389.57243 0 13200 -389.57243 -389.57243 0.19426507 0.14463691 0.37600219 0.062156104 -389.57243 0 13300 -389.57243 -389.57243 0.010761825 0.073309314 0.071192875 -0.11221671 -389.57243 0 13400 -389.57243 -389.57243 -0.00029987409 -0.00013380319 -6.1344456e-05 -0.00070447463 -389.57243 0 13500 -389.57243 -389.57243 -0.00059785669 -0.00057312246 -0.00061262111 -0.00060782651 -389.57243 0 13600 -389.57243 -389.57243 -2.8357382e-07 -6.2349558e-07 -8.1321802e-07 5.8599214e-07 -389.57243 0 13700 -389.57243 -389.57243 4.5629481e-08 2.0189533e-07 4.407966e-08 -1.0908655e-07 -389.57243 0 13741 -389.57243 -389.57243 -3.182921e-08 -2.8262541e-08 -3.5583227e-08 -3.1641861e-08 -389.57243 0 Loop time of 0.496927 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 = -389.572427288 -389.572430087 -389.572430087 Force two-norm initial, final = 0.0512364 6.60645e-11 Force max component initial, final = 0.0465535 4.22384e-11 Final line search alpha, max atom move = 1 4.22384e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43148 | 0.43148 | 0.43148 | 0.0 | 86.83 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.23 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 3.07 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.04827 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 13741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13741 -389.56716 -389.56716 -7.5258852 -39.121063 -2.2327634 18.77617 -389.56716 0 13800 -389.56716 -389.56716 -0.019301624 -0.043711085 0.030672829 -0.044866616 -389.56716 0 13900 -389.56716 -389.56716 -0.0025075652 -0.0060780208 0.002546428 -0.0039911028 -389.56716 0 14000 -389.56716 -389.56716 2.4205422e-05 -0.000202785 0.00036999401 -9.4592747e-05 -389.56716 0 14084 -389.56716 -389.56716 0.00016701109 0.00062423475 0.00025014176 -0.00037334324 -389.56716 0 Loop time of 0.215276 on 1 procs for 343 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 = -389.567159566 -389.567162524 -389.567162524 Force two-norm initial, final = 0.0516251 1.07687e-06 Force max component initial, final = 0.0464382 7.4102e-07 Final line search alpha, max atom move = 1 7.4102e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18575 | 0.18575 | 0.18575 | 0.0 | 86.28 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.56 Comm | 0.0066066 | 0.0066066 | 0.0066066 | 0.0 | 3.07 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.12 Other | | 0.02141 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 14084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14084 -389.56187 -389.56187 -7.5246084 -39.005943 -3.2987744 19.730892 -389.56187 0 14100 -389.56187 -389.56187 0.54865927 0.61306649 0.58733397 0.44557736 -389.56187 0 14200 -389.56187 -389.56187 -0.15388903 -0.14756703 -0.29089642 -0.023203658 -389.56187 0 14300 -389.56187 -389.56187 -0.26462139 -0.070279475 -0.20113077 -0.52245392 -389.56187 0 14400 -389.56187 -389.56187 -0.035521089 -0.098080993 -0.010945167 0.002462892 -389.56187 0 14500 -389.56187 -389.56187 -0.0043085638 -0.0061555905 -0.0032249144 -0.0035451863 -389.56187 0 14600 -389.56187 -389.56187 1.6478058e-05 3.8089044e-05 -2.0666199e-05 3.2011328e-05 -389.56187 0 14682 -389.56187 -389.56187 -1.4137582e-07 -7.56709e-09 -9.0775396e-08 -3.2578498e-07 -389.56187 0 Loop time of 0.351444 on 1 procs for 598 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 = -389.561865774 -389.561868912 -389.561868912 Force two-norm initial, final = 0.0520878 2.19858e-09 Force max component initial, final = 0.0463012 4.84227e-10 Final line search alpha, max atom move = 1 4.84227e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30559 | 0.30559 | 0.30559 | 0.0 | 86.95 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.34 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 3.02 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.12 Other | | 0.03353 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 14682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14682 -389.55655 -389.55655 -7.4800724 -38.913334 -4.3455174 20.818634 -389.55655 0 14700 -389.55655 -389.55655 0.50199528 0.39027617 0.46978316 0.6459265 -389.55655 0 14800 -389.55655 -389.55655 -0.003211256 -0.03553551 0.059074523 -0.033172781 -389.55655 0 14900 -389.55655 -389.55655 -0.00017877048 -0.00013738512 -0.0012030964 0.00080417009 -389.55655 0 15000 -389.55655 -389.55655 -3.3611691e-06 2.0222945e-05 -1.8996707e-05 -1.1309745e-05 -389.55655 0 15058 -389.55655 -389.55655 -7.8497668e-06 -1.9244935e-05 -1.3748983e-05 9.4446176e-06 -389.55655 0 Loop time of 0.229827 on 1 procs for 376 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 = -389.556547996 -389.556551361 -389.556551361 Force two-norm initial, final = 0.052698 3.1273e-08 Force max component initial, final = 0.046191 2.2845e-08 Final line search alpha, max atom move = 1 2.2845e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19926 | 0.19926 | 0.19926 | 0.0 | 86.70 Neigh | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.25 Comm | 0.0070398 | 0.0070398 | 0.0070398 | 0.0 | 3.06 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.13 Other | | 0.02259 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 15058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15058 -389.55121 -389.55121 -7.0598076 -37.845308 -5.3467513 22.012636 -389.55121 0 15100 -389.55121 -389.55121 -0.20734012 -0.29087534 -0.26646808 -0.064676955 -389.55121 0 15200 -389.55121 -389.55121 -0.01402641 -0.028978723 -0.010755503 -0.0023450048 -389.55121 0 15209 -389.55121 -389.55121 0.08019598 0.071285929 0.13206929 0.037232716 -389.55121 0 Loop time of 0.088768 on 1 procs for 151 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551209222 -389.551212802 -389.551212802 Force two-norm initial, final = 0.0524232 0.000184654 Force max component initial, final = 0.0449229 0.000156767 Final line search alpha, max atom move = 1 0.000156767 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07692 | 0.07692 | 0.07692 | 0.0 | 86.65 Neigh | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.64 Comm | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 3.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.10 Other | | 0.008379 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 15209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15209 -389.54586 -389.54586 -5.5432158 -34.140149 -6.046338 23.55684 -389.54586 0 15300 -389.54587 -389.54587 0.56107786 0.43074815 0.7528176 0.49966783 -389.54587 0 15400 -389.54587 -389.54587 -0.032854446 -0.042042784 -0.030989205 -0.02553135 -389.54587 0 15500 -389.54587 -389.54587 -0.00022233049 -0.00031374928 -0.00017771698 -0.00017552522 -389.54587 0 15600 -389.54587 -389.54587 1.1978392e-07 -8.9001478e-06 -2.839137e-06 1.2098637e-05 -389.54587 0 15700 -389.54587 -389.54587 2.875863e-07 4.8613981e-07 2.8442008e-07 9.2199015e-08 -389.54587 0 15739 -389.54587 -389.54587 1.8796438e-09 9.1731477e-10 3.9896061e-09 7.3201041e-10 -389.54587 0 Loop time of 0.317162 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545861743 -389.545865544 -389.545865544 Force two-norm initial, final = 0.0498422 5.20945e-12 Force max component initial, final = 0.0405245 4.73568e-12 Final line search alpha, max atom move = 1 4.73568e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27511 | 0.27511 | 0.27511 | 0.0 | 86.74 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.37 Comm | 0.0097146 | 0.0097146 | 0.0097146 | 0.0 | 3.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.13 Other | | 0.03066 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 15739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15739 -389.54052 -389.54052 -4.1255294 -30.105901 -7.0524056 24.781718 -389.54052 0 15800 -389.54053 -389.54053 -0.29748313 -0.68280922 -0.057605584 -0.15203459 -389.54053 0 15900 -389.54053 -389.54053 -0.12016642 -0.27912435 -0.18910722 0.10773232 -389.54053 0 16000 -389.54053 -389.54053 -0.18889963 -0.034149801 -0.20091553 -0.33163356 -389.54053 0 16100 -389.54053 -389.54053 0.075180848 0.0102387 0.08992193 0.12538191 -389.54053 0 16200 -389.54053 -389.54053 -7.3784026e-05 0.0038733888 -0.0027460282 -0.0013487127 -389.54053 0 16300 -389.54053 -389.54053 -7.6039994e-08 -1.1839614e-06 1.3255204e-07 8.2328939e-07 -389.54053 0 16400 -389.54053 -389.54053 -1.980321e-08 -1.4768067e-08 -3.9187052e-08 -5.4545098e-09 -389.54053 0 16471 -389.54053 -389.54053 -4.6671103e-09 -1.1958925e-08 -2.1702293e-09 1.2782354e-10 -389.54053 0 Loop time of 0.447742 on 1 procs for 732 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 = -389.540524411 -389.540528382 -389.540528382 Force two-norm initial, final = 0.0471431 1.6915e-11 Force max component initial, final = 0.0357357 1.41957e-11 Final line search alpha, max atom move = 1 1.41957e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38798 | 0.38798 | 0.38798 | 0.0 | 86.65 Neigh | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.40 Comm | 0.013621 | 0.013621 | 0.013621 | 0.0 | 3.04 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.13 Other | | 0.04362 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16471 -389.53522 -389.53522 -2.7412756 -25.899629 -7.9734898 25.649292 -389.53522 0 16500 -389.53522 -389.53522 -1.187582 -0.43431459 -1.4664652 -1.6619663 -389.53522 0 16600 -389.53522 -389.53522 -0.049896483 -0.074946825 -0.059752409 -0.014990215 -389.53522 0 16700 -389.53522 -389.53522 -0.014041916 -0.015777172 -0.015993764 -0.010354813 -389.53522 0 16701 -389.53522 -389.53522 0.0072488259 -0.015347034 0.0036530337 0.033440478 -389.53522 0 Loop time of 0.141558 on 1 procs for 230 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 = -389.535216103 -389.535220156 -389.535220156 Force two-norm initial, final = 0.0444165 4.64005e-05 Force max component initial, final = 0.0307427 3.96921e-05 Final line search alpha, max atom move = 1 3.96921e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12105 | 0.12105 | 0.12105 | 0.0 | 85.52 Neigh | 0.0024166 | 0.0024166 | 0.0024166 | 0.0 | 1.71 Comm | 0.0043674 | 0.0043674 | 0.0043674 | 0.0 | 3.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.12 Other | | 0.0135 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 16701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16701 -389.52996 -389.52996 -1.47084 -21.608561 -8.9324268 26.128468 -389.52996 0 16800 -389.52996 -389.52996 0.0044742212 -0.027889078 0.033179234 0.0081325081 -389.52996 0 16900 -389.52996 -389.52996 -0.0038492344 0.023806623 -0.065281898 0.029927572 -389.52996 0 17000 -389.52996 -389.52996 -0.0026247201 0.0069028286 -0.012457758 -0.002319231 -389.52996 0 17100 -389.52996 -389.52996 1.9300066e-05 -0.001635208 0.0021187469 -0.00042563867 -389.52996 0 17200 -389.52996 -389.52996 -7.5429997e-09 1.6051389e-07 1.0053863e-07 -2.8368151e-07 -389.52996 0 17300 -389.52996 -389.52996 -2.0940277e-08 -3.0732521e-08 -6.8490766e-09 -2.5239232e-08 -389.52996 0 17348 -389.52996 -389.52996 7.4584824e-09 7.5939953e-09 5.1608395e-09 9.6206124e-09 -389.52996 0 Loop time of 0.389009 on 1 procs for 647 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 = -389.5299553 -389.529959356 -389.529959356 Force two-norm initial, final = 0.0417629 1.75423e-11 Force max component initial, final = 0.0310143 1.14192e-11 Final line search alpha, max atom move = 1 1.14192e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33702 | 0.33702 | 0.33702 | 0.0 | 86.64 Neigh | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.46 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 3.04 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.12 Other | | 0.03781 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 17348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17348 -389.52476 -389.52476 -0.11849191 -17.108669 -9.8527883 26.605982 -389.52476 0 17400 -389.52476 -389.52476 -0.447929 -0.62830817 0.48531026 -1.2007891 -389.52476 0 17500 -389.52476 -389.52476 -0.00064084617 -0.0023311732 -0.014547652 0.014956287 -389.52476 0 17600 -389.52476 -389.52476 0.0014687589 0.00053680138 0.0015827875 0.0022866877 -389.52476 0 17700 -389.52476 -389.52476 -9.60978e-06 -8.6881914e-06 3.1501137e-06 -2.3291262e-05 -389.52476 0 17800 -389.52476 -389.52476 -2.1039411e-10 3.575784e-09 -2.7051414e-09 -1.5018249e-09 -389.52476 0 17882 -389.52476 -389.52476 1.7699051e-08 1.882651e-08 9.5623691e-09 2.4708272e-08 -389.52476 0 Loop time of 0.319364 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524760681 -389.524764762 -389.524764762 Force two-norm initial, final = 0.0394869 3.90961e-11 Force max component initial, final = 0.0315811 2.93275e-11 Final line search alpha, max atom move = 1 2.93275e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27695 | 0.27695 | 0.27695 | 0.0 | 86.72 Neigh | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.37 Comm | 0.0097089 | 0.0097089 | 0.0097089 | 0.0 | 3.04 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.13 Other | | 0.03101 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 17882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17882 -389.51965 -389.51965 1.1261859 -12.596666 -10.971831 26.947055 -389.51965 0 17900 -389.51965 -389.51965 -0.33452986 0.22360642 -0.62946408 -0.59773191 -389.51965 0 18000 -389.51966 -389.51966 0.0045199668 0.0029702989 0.0020450827 0.0085445189 -389.51966 0 18100 -389.51966 -389.51966 0.00078409161 0.0006147345 0.00090033045 0.00083720987 -389.51966 0 18138 -389.51966 -389.51966 0.0045936737 0.002767604 0.0063401306 0.0046732867 -389.51966 0 Loop time of 0.148358 on 1 procs for 256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51965098 -389.51965507 -389.51965507 Force two-norm initial, final = 0.0378055 9.92301e-06 Force max component initial, final = 0.031986 7.52587e-06 Final line search alpha, max atom move = 1 7.52587e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12893 | 0.12893 | 0.12893 | 0.0 | 86.90 Neigh | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.40 Comm | 0.0045354 | 0.0045354 | 0.0045354 | 0.0 | 3.06 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.14 Other | | 0.01403 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 18138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18138 -389.51465 -389.51465 2.799255 -7.6173075 -11.528371 27.543443 -389.51465 0 18200 -389.51465 -389.51465 0.10346837 -0.069025572 0.20917118 0.1702595 -389.51465 0 18300 -389.51465 -389.51465 2.1986112e-05 -0.0016037762 0.0069134767 -0.0052437421 -389.51465 0 18302 -389.51465 -389.51465 -0.067758043 -0.054855151 -0.077079343 -0.071339634 -389.51465 0 Loop time of 0.100268 on 1 procs for 164 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.514645737 -389.51464995 -389.51464995 Force two-norm initial, final = 0.0367658 0.000140779 Force max component initial, final = 0.032694 9.14956e-05 Final line search alpha, max atom move = 1 9.14956e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085331 | 0.085331 | 0.085331 | 0.0 | 85.10 Neigh | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 2.22 Comm | 0.0031216 | 0.0031216 | 0.0031216 | 0.0 | 3.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.13 Other | | 0.009434 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 18302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18302 -389.50977 -389.50977 5.1123604 -2.0043746 -11.278974 28.62043 -389.50977 0 18400 -389.50977 -389.50977 0.34838661 0.67667141 0.21139413 0.15709429 -389.50977 0 18500 -389.50977 -389.50977 0.21680377 0.43422318 0.45658815 -0.24040001 -389.50977 0 18600 -389.50977 -389.50977 0.18394383 0.21656628 0.21614673 0.11911848 -389.50977 0 18700 -389.50977 -389.50977 0.15547195 0.12860578 0.18038716 0.15742291 -389.50977 0 18800 -389.50977 -389.50977 0.0020226127 0.005165021 -0.00015044805 0.0010532652 -389.50977 0 18900 -389.50977 -389.50977 -5.610988e-07 -2.2666687e-06 6.1706604e-06 -5.5872882e-06 -389.50977 0 19000 -389.50977 -389.50977 -2.1135988e-07 -1.466385e-07 -2.4910032e-07 -2.3834082e-07 -389.50977 0 19010 -389.50977 -389.50977 1.5235883e-09 1.5551519e-07 8.2277949e-07 -9.7372392e-07 -389.50977 0 Loop time of 0.429134 on 1 procs for 708 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 = -389.509768969 -389.509773535 -389.509773535 Force two-norm initial, final = 0.0368089 1.57788e-09 Force max component initial, final = 0.0339725 1.15578e-09 Final line search alpha, max atom move = 1 1.15578e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37122 | 0.37122 | 0.37122 | 0.0 | 86.50 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 0.55 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.13 Other | | 0.04163 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 19010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19010 -389.50505 -389.50505 8.2476643 4.4241688 -10.01957 30.338394 -389.50505 0 19100 -389.50506 -389.50506 -1.2530739 -1.0828818 -0.62690057 -2.0494392 -389.50506 0 19200 -389.50506 -389.50506 -0.089523007 0.14201898 -0.29817794 -0.11241006 -389.50506 0 19300 -389.50506 -389.50506 -0.02831089 0.020494288 -0.041448656 -0.063978303 -389.50506 0 19400 -389.50506 -389.50506 0.0030783351 0.0035459397 0.0028165752 0.0028724904 -389.50506 0 19500 -389.50506 -389.50506 -1.3235885e-05 -1.8135484e-05 -1.8902841e-05 -2.6693319e-06 -389.50506 0 19600 -389.50506 -389.50506 -3.3473583e-08 -1.7264966e-08 1.7471222e-07 -2.5786801e-07 -389.50506 0 19646 -389.50506 -389.50506 1.2268618e-07 1.1951649e-07 8.511321e-08 1.6342886e-07 -389.50506 0 Loop time of 0.37336 on 1 procs for 636 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505051023 -389.5050562 -389.5050562 Force two-norm initial, final = 0.0385387 3.22223e-10 Force max component initial, final = 0.0360121 1.93988e-10 Final line search alpha, max atom move = 1 1.93988e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32405 | 0.32405 | 0.32405 | 0.0 | 86.79 Neigh | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.51 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 3.03 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.04 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.13 Other | | 0.03549 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19646 -389.50052 -389.50052 11.212297 10.882991 -9.0361596 31.790059 -389.50052 0 19700 -389.50053 -389.50053 0.31111347 0.12067481 0.60659448 0.20607111 -389.50053 0 19800 -389.50053 -389.50053 0.0010547194 0.010646988 -0.010920949 0.0034381191 -389.50053 0 19900 -389.50053 -389.50053 0.022565342 0.014602005 0.029962478 0.023131542 -389.50053 0 19970 -389.50053 -389.50053 -0.012687783 -0.036690885 -0.0033327709 0.0019603064 -389.50053 0 Loop time of 0.207539 on 1 procs for 324 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 = -389.500523999 -389.500529803 -389.500529803 Force two-norm initial, final = 0.041576 4.46254e-05 Force max component initial, final = 0.0377356 4.35531e-05 Final line search alpha, max atom move = 1 4.35531e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17712 | 0.17712 | 0.17712 | 0.0 | 85.34 Neigh | 0.0035675 | 0.0035675 | 0.0035675 | 0.0 | 1.72 Comm | 0.0065207 | 0.0065207 | 0.0065207 | 0.0 | 3.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.12 Other | | 0.02001 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 19970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19970 -389.49622 -389.49622 14.272002 17.559504 -7.98918 33.245683 -389.49622 0 20000 -389.49623 -389.49623 -0.14271482 -0.063597735 -0.19637972 -0.16816702 -389.49623 0 20100 -389.49623 -389.49623 -0.029839265 -0.027668086 -0.048695928 -0.01315378 -389.49623 0 20200 -389.49623 -389.49623 -0.00070747952 -0.00067455361 -0.00068791033 -0.00075997463 -389.49623 0 20300 -389.49623 -389.49623 -3.2658679e-05 -5.7583154e-05 4.589408e-05 -8.6286962e-05 -389.49623 0 20338 -389.49623 -389.49623 -1.5448647e-07 -7.7856912e-07 -8.8324018e-07 1.1983499e-06 -389.49623 0 Loop time of 0.224332 on 1 procs for 368 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 = -389.49622 -389.496226524 -389.496226524 Force two-norm initial, final = 0.0459138 5.80421e-08 Force max component initial, final = 0.0394641 1.56322e-08 Final line search alpha, max atom move = 1 1.56322e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19395 | 0.19395 | 0.19395 | 0.0 | 86.46 Neigh | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.54 Comm | 0.0068109 | 0.0068109 | 0.0068109 | 0.0 | 3.04 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.11 Other | | 0.02205 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20338 -389.49217 -389.49217 17.530328 24.612399 -6.7550952 34.733681 -389.49217 0 20400 -389.49218 -389.49218 -0.603026 0.068684302 -1.1238737 -0.75388858 -389.49218 0 20500 -389.49218 -389.49218 -0.061541693 -0.059428811 -0.082624175 -0.042572091 -389.49218 0 20600 -389.49218 -389.49218 -0.014988397 0.018924844 -0.032046158 -0.031843877 -389.49218 0 20700 -389.49218 -389.49218 -0.00057979427 0.017424672 -0.010022782 -0.0091412727 -389.49218 0 20800 -389.49218 -389.49218 -7.2420082e-06 0.00018283176 -9.3685703e-05 -0.00011087208 -389.49218 0 20900 -389.49218 -389.49218 2.9233047e-08 1.1097e-08 2.3281232e-08 5.3320909e-08 -389.49218 0 20952 -389.49218 -389.49218 2.7859147e-09 1.6965292e-09 1.9151921e-09 4.7460228e-09 -389.49218 0 Loop time of 0.363285 on 1 procs for 614 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492171638 -389.492179006 -389.492179006 Force two-norm initial, final = 0.0514603 5.31985e-11 Force max component initial, final = 0.0412312 9.85013e-12 Final line search alpha, max atom move = 1 9.85013e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31517 | 0.31517 | 0.31517 | 0.0 | 86.75 Neigh | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.40 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 3.05 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.15 Other | | 0.03493 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20952 -389.48841 -389.48841 21.529822 32.751359 -5.0840833 36.92219 -389.48841 0 21000 -389.48842 -389.48842 -0.92246059 0.57215311 -0.87764102 -2.4618939 -389.48842 0 21100 -389.48842 -389.48842 -0.050949471 0.00037272551 -0.061446089 -0.09177505 -389.48842 0 21200 -389.48842 -389.48842 -0.072653733 -0.043606807 -0.1390857 -0.035268691 -389.48842 0 21300 -389.48842 -389.48842 -0.026926844 0.0058103112 -0.05185857 -0.034732274 -389.48842 0 21400 -389.48842 -389.48842 -0.0018527031 -0.011471042 0.014096516 -0.008183584 -389.48842 0 21500 -389.48842 -389.48842 -0.00011107198 -0.00041262249 -0.00017096636 0.00025037291 -389.48842 0 21600 -389.48842 -389.48842 8.5812043e-05 0.00012902298 0.0001015346 2.6878549e-05 -389.48842 0 21629 -389.48842 -389.48842 -1.1070527e-05 -8.7845233e-06 -3.4632843e-05 1.0205785e-05 -389.48842 0 Loop time of 0.403845 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 = -389.48840889 -389.488417601 -389.488417601 Force two-norm initial, final = 0.0592135 4.46955e-08 Force max component initial, final = 0.0438301 4.11152e-08 Final line search alpha, max atom move = 1 4.11152e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35026 | 0.35026 | 0.35026 | 0.0 | 86.73 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.29 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 3.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.13 Other | | 0.03946 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 21629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21629 -389.48495 -389.48495 25.945589 41.579876 -3.1916668 39.448559 -389.48495 0 21700 -389.48496 -389.48496 0.0039929271 0.32210229 -0.10411774 -0.20600577 -389.48496 0 21800 -389.48496 -389.48496 0.014856652 0.01170134 0.077902714 -0.045034098 -389.48496 0 21900 -389.48496 -389.48496 0.0031730511 0.0029702064 0.0041835693 0.0023653777 -389.48496 0 22000 -389.48496 -389.48496 1.8555481e-05 3.6246053e-05 0.0001492624 -0.00012984201 -389.48496 0 22100 -389.48496 -389.48496 2.5228274e-07 -1.8948745e-07 7.4409771e-07 2.0223797e-07 -389.48496 0 22200 -389.48496 -389.48496 9.9384718e-09 -1.0671463e-09 1.6880102e-11 3.0865681e-08 -389.48496 0 22221 -389.48496 -389.48496 -1.0173754e-08 -1.6933656e-08 -1.2030626e-08 -1.556979e-09 -389.48496 0 Loop time of 0.35146 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 = -389.484954351 -389.484964804 -389.484964804 Force two-norm initial, final = 0.0684851 2.53533e-11 Force max component initial, final = 0.0493607 2.01021e-11 Final line search alpha, max atom move = 1 2.01021e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30455 | 0.30455 | 0.30455 | 0.0 | 86.65 Neigh | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.33 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 3.21 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.03392 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 22221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22221 -389.48183 -389.48183 30.34329 50.459631 -1.3162956 41.886533 -389.48183 0 22300 -389.48184 -389.48184 -0.14350292 -0.9894954 0.46828664 0.090700003 -389.48184 0 22400 -389.48184 -389.48184 -0.44630777 -0.6420743 -0.35584626 -0.34100276 -389.48184 0 22500 -389.48184 -389.48184 0.034350223 -0.22779106 0.12754052 0.20330121 -389.48184 0 22600 -389.48184 -389.48184 0.0081997878 -0.032872799 0.032413381 0.025058782 -389.48184 0 22648 -389.48184 -389.48184 -0.0019465968 -0.0034313171 0.0084948635 -0.010903337 -389.48184 0 Loop time of 0.254154 on 1 procs for 427 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 = -389.481827206 -389.481839574 -389.481839574 Force two-norm initial, final = 0.0782281 2.08572e-05 Force max component initial, final = 0.0599041 1.29443e-05 Final line search alpha, max atom move = 1 1.29443e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21922 | 0.21922 | 0.21922 | 0.0 | 86.25 Neigh | 0.0023572 | 0.0023572 | 0.0023572 | 0.0 | 0.93 Comm | 0.0077908 | 0.0077908 | 0.0077908 | 0.0 | 3.07 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.12 Other | | 0.02441 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 22648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22648 -389.47905 -389.47905 34.810407 59.487054 0.61238963 44.331777 -389.47905 0 22700 -389.47906 -389.47906 -1.6167279 -0.61932694 -2.3382306 -1.8926263 -389.47906 0 22800 -389.47906 -389.47906 0.022040824 -0.1004532 0.25744513 -0.090869458 -389.47906 0 22900 -389.47906 -389.47906 0.00688605 -0.10580061 0.15304321 -0.026584452 -389.47906 0 23000 -389.47906 -389.47906 0.043454022 0.059712686 0.022857121 0.04779226 -389.47906 0 23011 -389.47906 -389.47906 -0.00062790861 -0.0051119747 -0.0035602257 0.0067884746 -389.47906 0 Loop time of 0.213083 on 1 procs for 363 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479047599 -389.479062113 -389.479062113 Force two-norm initial, final = 0.0884588 3.61801e-05 Force max component initial, final = 0.0706239 8.05955e-06 Final line search alpha, max atom move = 1 8.05955e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1832 | 0.1832 | 0.1832 | 0.0 | 85.98 Neigh | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 1.10 Comm | 0.0065174 | 0.0065174 | 0.0065174 | 0.0 | 3.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.13 Other | | 0.02068 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 23011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23011 -389.47661 -389.47661 24.992667 36.165001 -0.2883641 39.101364 -389.47661 0 23100 -389.47662 -389.47662 0.27032396 0.30145565 0.70057271 -0.19105649 -389.47662 0 23200 -389.47662 -389.47662 0.043131321 -0.0071638596 0.13276808 0.0037897422 -389.47662 0 23300 -389.47662 -389.47662 0.058329739 0.067769522 0.047505573 0.059714122 -389.47662 0 23400 -389.47662 -389.47662 5.189478e-06 -0.00012300177 -0.0003144805 0.00045305071 -389.47662 0 23500 -389.47662 -389.47662 -1.0027958e-06 3.8362615e-07 -8.2944146e-07 -2.5625722e-06 -389.47662 0 23567 -389.47662 -389.47662 -7.460469e-07 2.2675538e-06 1.9269758e-06 -6.4326703e-06 -389.47662 0 Loop time of 0.34003 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47661477 -389.476623874 -389.476623874 Force two-norm initial, final = 0.0635503 8.43747e-09 Force max component initial, final = 0.0464238 7.63733e-09 Final line search alpha, max atom move = 1 7.63733e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29323 | 0.29323 | 0.29323 | 0.0 | 86.24 Neigh | 0.0025647 | 0.0025647 | 0.0025647 | 0.0 | 0.75 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 3.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.12 Other | | 0.03325 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 23567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23567 -389.47423 -389.47423 -0.62805338 -22.732294 -4.5061495 25.354284 -389.47423 0 23600 -389.47423 -389.47423 0.48798304 0.45631791 0.53115239 0.47647882 -389.47423 0 23700 -389.47423 -389.47423 0.0014074734 0.087088465 0.01416135 -0.097027394 -389.47423 0 23800 -389.47423 -389.47423 -0.002001048 -0.0017067928 0.010331035 -0.014627386 -389.47423 0 23900 -389.47423 -389.47423 0.017152155 0.022254278 0.015710184 0.013492003 -389.47423 0 23971 -389.47423 -389.47423 -1.0539034e-05 -0.00028472049 9.1692329e-05 0.00016141106 -389.47423 0 Loop time of 0.242165 on 1 procs for 404 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 = -389.474227747 -389.474231129 -389.474231129 Force two-norm initial, final = 0.0408891 4.42908e-07 Force max component initial, final = 0.0301033 3.3806e-07 Final line search alpha, max atom move = 1 3.3806e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20948 | 0.20948 | 0.20948 | 0.0 | 86.50 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.53 Comm | 0.0073793 | 0.0073793 | 0.0073793 | 0.0 | 3.05 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.12 Other | | 0.02365 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 23971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23971 -389.4718 -389.4718 1.4942143 -18.821398 -3.3112352 26.615276 -389.4718 0 24000 -389.4718 -389.4718 0.73208066 0.59647734 1.3883572 0.21140745 -389.4718 0 24100 -389.4718 -389.4718 -0.032450912 -0.054920532 -0.061329524 0.018897319 -389.4718 0 24160 -389.4718 -389.4718 -0.00013487736 -0.00015727784 -0.00017418482 -7.3169421e-05 -389.4718 0 Loop time of 0.113232 on 1 procs for 189 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 = -389.471799863 -389.471803428 -389.471803428 Force two-norm initial, final = 0.0390239 1.01481e-06 Force max component initial, final = 0.0316005 2.58946e-07 Final line search alpha, max atom move = 1 2.58946e-07 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097905 | 0.097905 | 0.097905 | 0.0 | 86.46 Neigh | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.54 Comm | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 3.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.13 Other | | 0.01106 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24160 -389.46934 -389.46934 3.6022501 -14.912726 -2.1250977 27.844574 -389.46934 0 24200 -389.46934 -389.46934 -0.074069752 0.087891576 -0.022967967 -0.28713286 -389.46934 0 24300 -389.46934 -389.46934 -0.38859098 -0.39778297 -0.55861582 -0.20937414 -389.46934 0 24400 -389.46934 -389.46934 -0.21260942 -0.088803177 -0.33321581 -0.21580927 -389.46934 0 24500 -389.46934 -389.46934 -0.05148217 -0.22480057 -0.073442102 0.14379616 -389.46934 0 24600 -389.46934 -389.46934 -0.0005570914 -0.00080272352 -0.00058747995 -0.00028107071 -389.46934 0 24700 -389.46934 -389.46934 -5.3533784e-06 1.5266652e-05 -1.0447494e-05 -2.0879292e-05 -389.46934 0 24733 -389.46934 -389.46934 3.1301331e-05 2.4698308e-05 3.8484302e-05 3.0721383e-05 -389.46934 0 Loop time of 0.334507 on 1 procs for 573 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 = -389.469337307 -389.469341096 -389.469341096 Force two-norm initial, final = 0.0377284 7.80868e-08 Force max component initial, final = 0.0330601 4.56934e-08 Final line search alpha, max atom move = 1 4.56934e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28997 | 0.28997 | 0.28997 | 0.0 | 86.69 Neigh | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.36 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 3.07 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03253 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 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 : 24733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24733 -389.46684 -389.46684 5.700678 -11.005696 -0.94395093 29.051681 -389.46684 0 24800 -389.46684 -389.46684 -0.087964981 -0.21439045 0.18524562 -0.23475011 -389.46684 0 24900 -389.46684 -389.46684 -0.12632861 -0.079605414 -0.22481561 -0.074564796 -389.46684 0 25000 -389.46684 -389.46684 -0.11240614 -0.033921319 -0.22575674 -0.077540351 -389.46684 0 25100 -389.46684 -389.46684 -0.00025458709 0.010973973 -0.03834087 0.026603136 -389.46684 0 25200 -389.46684 -389.46684 -0.028012223 -0.018790636 -0.020877021 -0.044369011 -389.46684 0 25300 -389.46684 -389.46684 -1.5140786e-05 0.00014421302 -0.00011051873 -7.911665e-05 -389.46684 0 25368 -389.46684 -389.46684 1.2454136e-05 9.5118429e-05 3.5410283e-05 -9.3166304e-05 -389.46684 0 Loop time of 0.387791 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 = -389.466840828 -389.466844884 -389.466844884 Force two-norm initial, final = 0.037066 1.64102e-07 Force max component initial, final = 0.0344935 1.12938e-07 Final line search alpha, max atom move = 1 1.12938e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3354 | 0.3354 | 0.3354 | 0.0 | 86.49 Neigh | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.31 Comm | 0.012092 | 0.012092 | 0.012092 | 0.0 | 3.12 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.13 Other | | 0.03848 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 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 : 25368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25368 -389.46431 -389.46431 7.7936626 -7.099519 0.23443214 30.246075 -389.46431 0 25400 -389.46432 -389.46432 -0.72209835 1.7414993 -2.1839922 -1.7238021 -389.46432 0 25500 -389.46432 -389.46432 -0.0074282433 -0.12363477 0.088128234 0.013221808 -389.46432 0 25543 -389.46432 -389.46432 -0.0067143798 -0.0022485351 -0.0086976806 -0.0091969237 -389.46432 0 Loop time of 0.104756 on 1 procs for 175 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 = -389.464311605 -389.464315976 -389.464315976 Force two-norm initial, final = 0.0370769 1.57817e-05 Force max component initial, final = 0.0359119 1.09195e-05 Final line search alpha, max atom move = 1 1.09195e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089463 | 0.089463 | 0.089463 | 0.0 | 85.40 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 1.67 Comm | 0.0032277 | 0.0032277 | 0.0032277 | 0.0 | 3.08 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.05 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.14 Other | | 0.01012 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25543 -389.46175 -389.46175 9.8789785 -3.1955786 1.4043738 31.42814 -389.46175 0 25600 -389.46176 -389.46176 -0.35069652 -0.073253388 -0.36243771 -0.61639847 -389.46176 0 25700 -389.46176 -389.46176 -0.34587153 -0.62575968 -0.1497683 -0.26208661 -389.46176 0 25800 -389.46176 -389.46176 -0.14496638 -0.17904306 -0.2777771 0.021921021 -389.46176 0 25900 -389.46176 -389.46176 -0.0090491356 -0.016654436 -0.00028228648 -0.010210684 -389.46176 0 26000 -389.46176 -389.46176 -0.00038352586 -0.00043328749 -0.0018479467 0.0011306566 -389.46176 0 26091 -389.46176 -389.46176 6.1987165e-07 -8.582829e-06 4.0770456e-06 6.3653984e-06 -389.46176 0 Loop time of 0.330113 on 1 procs for 548 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 = -389.461751249 -389.461755988 -389.461755988 Force two-norm initial, final = 0.0377587 4.14613e-08 Force max component initial, final = 0.0373158 1.01909e-08 Final line search alpha, max atom move = 1 1.01909e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28609 | 0.28609 | 0.28609 | 0.0 | 86.66 Neigh | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.55 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.03166 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26091 -389.45916 -389.45916 6.5270341 0.37311138 -1.706117 20.914108 -389.45916 0 26100 -389.45917 -389.45917 1.0112495 -4.4303735 -0.16077783 7.6248999 -389.45917 0 26200 -389.45917 -389.45917 -0.22713825 -0.70111904 0.084409835 -0.064705527 -389.45917 0 26300 -389.45917 -389.45917 -0.20635159 -0.3049323 -0.085692627 -0.22842983 -389.45917 0 26400 -389.45917 -389.45917 -0.19795325 -0.47385254 0.12033297 -0.24034019 -389.45917 0 26500 -389.45917 -389.45917 -0.023510033 0.076164049 -0.076861154 -0.069832995 -389.45917 0 26600 -389.45917 -389.45917 0.00048970831 -0.003152523 0.0020630399 0.0025586081 -389.45917 0 26700 -389.45917 -389.45917 -0.0013283189 -0.0010479824 -0.0014009973 -0.0015359771 -389.45917 0 26800 -389.45917 -389.45917 -1.1817992e-05 -2.6024059e-05 5.2204274e-06 -1.4650345e-05 -389.45917 0 26900 -389.45917 -389.45917 -1.183726e-07 -1.4096285e-07 -1.1033595e-07 -1.0381902e-07 -389.45917 0 27000 -389.45917 -389.45917 4.8524481e-08 5.5354479e-08 6.8668344e-08 2.155062e-08 -389.45917 0 27018 -389.45917 -389.45917 -1.7457332e-08 -1.8581538e-08 -1.5910601e-08 -1.7879858e-08 -389.45917 0 Loop time of 0.569667 on 1 procs for 927 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 = -389.459163443 -389.459166985 -389.459166985 Force two-norm initial, final = 0.0250801 4.06226e-11 Force max component initial, final = 0.0248324 2.20632e-11 Final line search alpha, max atom move = 1 2.20632e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49358 | 0.49358 | 0.49358 | 0.0 | 86.64 Neigh | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.43 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 3.06 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.13 Other | | 0.05533 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27018 -389.45656 -389.45656 0.8181921 3.8352842 -6.6815217 5.3008138 -389.45656 0 27100 -389.45656 -389.45656 0.09448482 0.1500172 -0.15854272 0.29197999 -389.45656 0 27200 -389.45656 -389.45656 0.089726217 0.22007219 -0.0016543893 0.05076085 -389.45656 0 27300 -389.45656 -389.45656 0.0099592079 0.053697843 -0.010932702 -0.012887517 -389.45656 0 27400 -389.45656 -389.45656 0.043960718 0.044483928 0.046238497 0.041159729 -389.45656 0 27500 -389.45656 -389.45656 -0.00014195047 -0.00014897064 -0.00011707405 -0.00015980671 -389.45656 0 27600 -389.45656 -389.45656 -2.2650957e-05 -6.4085039e-05 5.7314584e-05 -6.1182417e-05 -389.45656 0 27700 -389.45656 -389.45656 -1.0376867e-06 -1.4472957e-05 1.2828851e-05 -1.4689543e-06 -389.45656 0 27800 -389.45656 -389.45656 -2.9535727e-07 -4.8042645e-07 -2.0626537e-07 -1.9937998e-07 -389.45656 0 27898 -389.45656 -389.45656 -1.059092e-09 8.5698831e-10 -9.9533401e-10 -3.0389303e-09 -389.45656 0 Loop time of 0.549329 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 = -389.456555465 -389.456555846 -389.456555846 Force two-norm initial, final = 0.0111621 4.88287e-12 Force max component initial, final = 0.00793343 3.60831e-12 Final line search alpha, max atom move = 1 3.60831e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47861 | 0.47861 | 0.47861 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 3.00 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.13 Other | | 0.05339 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27898 -389.45393 -389.45393 2.7187715 7.8169392 -5.6722751 6.0116503 -389.45393 0 27900 -389.45393 -389.45393 -0.37552717 -0.49770486 -0.16348412 -0.46539254 -389.45393 0 28000 -389.45393 -389.45393 0.14648024 0.15237313 0.11426243 0.17280517 -389.45393 0 28100 -389.45393 -389.45393 -0.0084660945 -0.0050497627 -0.003001229 -0.017347292 -389.45393 0 28200 -389.45393 -389.45393 -0.0023885378 -0.00083936201 0.0014289695 -0.0077552208 -389.45393 0 28300 -389.45393 -389.45393 -7.9481753e-05 0.00059509526 5.3716042e-05 -0.00088725656 -389.45393 0 28400 -389.45393 -389.45393 5.5474244e-08 1.5636519e-08 1.0301347e-07 4.7772741e-08 -389.45393 0 28500 -389.45393 -389.45393 9.9299429e-09 4.6208851e-08 -2.3227471e-08 6.8084489e-09 -389.45393 0 28547 -389.45393 -389.45393 7.4273937e-09 1.1585816e-08 -1.5061292e-09 1.2202494e-08 -389.45393 0 Loop time of 0.388889 on 1 procs for 649 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 = -389.453929504 -389.453930044 -389.453930044 Force two-norm initial, final = 0.0135917 2.29314e-11 Force max component initial, final = 0.00928162 1.44889e-11 Final line search alpha, max atom move = 1 1.44889e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33979 | 0.33979 | 0.33979 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 2.97 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.13 Other | | 0.03694 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28547 -389.45129 -389.45129 5.2274766 11.831906 -4.1813884 8.0319124 -389.45129 0 28600 -389.45129 -389.45129 -0.11857882 0.025826435 -0.1014217 -0.28014119 -389.45129 0 28700 -389.45129 -389.45129 0.028328163 -0.060041981 0.041543533 0.10348294 -389.45129 0 28800 -389.45129 -389.45129 0.038334665 0.11642654 -0.063650541 0.062227993 -389.45129 0 28900 -389.45129 -389.45129 0.018049237 -0.026024116 0.1398975 -0.059725673 -389.45129 0 29000 -389.45129 -389.45129 -0.00014309403 -5.2369187e-06 -0.00027885814 -0.00014518703 -389.45129 0 29100 -389.45129 -389.45129 -2.3740339e-05 -2.3777847e-05 -1.8922763e-05 -2.8520406e-05 -389.45129 0 29200 -389.45129 -389.45129 -2.8564431e-07 -3.7966238e-07 -3.4787016e-07 -1.2940039e-07 -389.45129 0 29294 -389.45129 -389.45129 4.9540287e-09 8.3999315e-09 3.2065012e-09 3.2556535e-09 -389.45129 0 Loop time of 0.445178 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 = -389.451290052 -389.45129097 -389.45129097 Force two-norm initial, final = 0.0178068 2.75419e-11 Force max component initial, final = 0.014049 9.97388e-12 Final line search alpha, max atom move = 1 9.97388e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38875 | 0.38875 | 0.38875 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 3.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.04245 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29294 -389.44864 -389.44864 7.7345348 15.841582 -2.6894194 10.051442 -389.44864 0 29300 -389.44864 -389.44864 -0.13682506 0.13540146 -0.51481631 -0.031060332 -389.44864 0 29400 -389.44864 -389.44864 0.22564266 0.5359042 -0.325222 0.46624579 -389.44864 0 29500 -389.44864 -389.44864 0.051399129 -0.16986914 0.24530351 0.078763022 -389.44864 0 29600 -389.44864 -389.44864 0.06851278 0.13400953 0.017114415 0.054414394 -389.44864 0 29700 -389.44864 -389.44864 6.5662306e-05 -0.00055968703 0.00017870962 0.00057796433 -389.44864 0 29709 -389.44864 -389.44864 0.00031262653 0.00047617859 -5.4269217e-05 0.00051597021 -389.44864 0 Loop time of 0.245393 on 1 procs for 415 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 = -389.448639252 -389.448640666 -389.448640666 Force two-norm initial, final = 0.0226494 1.32743e-06 Force max component initial, final = 0.0188102 6.12659e-07 Final line search alpha, max atom move = 1 6.12659e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21448 | 0.21448 | 0.21448 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073488 | 0.0073488 | 0.0073488 | 0.0 | 2.99 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.11 Other | | 0.0232 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29709 -389.44598 -389.44598 10.24757 19.848219 -1.1912287 12.085719 -389.44598 0 29800 -389.44598 -389.44598 -0.0025981722 0.00026132621 -0.011414628 0.0033587854 -389.44598 0 29900 -389.44598 -389.44598 -0.00040935974 -0.00049781906 -0.00075961796 2.9357814e-05 -389.44598 0 30000 -389.44598 -389.44598 2.3950372e-06 2.0388381e-06 -1.7993943e-05 2.3140217e-05 -389.44598 0 30049 -389.44598 -389.44598 2.9827168e-05 2.5554168e-05 4.9661507e-05 1.4265828e-05 -389.44598 0 Loop time of 0.203834 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445979854 -389.445981893 -389.445981893 Force two-norm initial, final = 0.0278031 7.14619e-08 Force max component initial, final = 0.0235679 5.89704e-08 Final line search alpha, max atom move = 1 5.89704e-08 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17776 | 0.17776 | 0.17776 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060844 | 0.0060844 | 0.0060844 | 0.0 | 2.98 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.12 Other | | 0.01969 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30049 -389.44337 -389.44337 -9.8789771 -27.416084 -4.0987425 1.8778948 -389.44337 0 30074 -389.44337 -389.44337 0.029244019 0.063229676 -0.0067865637 0.031288946 -389.44337 0 Loop time of 0.0163329 on 1 procs for 25 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 = -389.443371861 -389.443372425 -389.443372425 Force two-norm initial, final = 0.0330057 0.000115584 Force max component initial, final = 0.0325546 7.50821e-05 Final line search alpha, max atom move = 1 7.50821e-05 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013682 | 0.013682 | 0.013682 | 0.0 | 83.77 Neigh | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 3.70 Comm | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.15 Other | | 0.001505 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30074 -389.4411 -389.4411 -24.759432 -63.122474 -5.74833 -5.4074916 -389.4411 0 30100 -389.4411 -389.4411 -0.295816 -0.063118815 -0.31612928 -0.50819991 -389.4411 0 30200 -389.4411 -389.4411 0.0056517148 -0.0091014218 0.085795957 -0.059739391 -389.4411 0 30300 -389.4411 -389.4411 -0.0095802315 0.042824569 -0.034773777 -0.036791486 -389.4411 0 30400 -389.4411 -389.4411 0.011179758 0.015945791 0.01046803 0.007125453 -389.4411 0 30500 -389.4411 -389.4411 -0.0021235172 -0.0016048261 -0.0037869222 -0.00097880318 -389.4411 0 30536 -389.4411 -389.4411 -4.0848417e-05 -0.00014194466 -4.4037751e-06 2.3803186e-05 -389.4411 0 Loop time of 0.281101 on 1 procs for 462 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 = -389.441097007 -389.441100812 -389.441100812 Force two-norm initial, final = 0.0756278 2.29573e-07 Force max component initial, final = 0.0749525 1.68553e-07 Final line search alpha, max atom move = 1 1.68553e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24484 | 0.24484 | 0.24484 | 0.0 | 87.10 Neigh | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.21 Comm | 0.0083647 | 0.0083647 | 0.0083647 | 0.0 | 2.98 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.12 Other | | 0.02687 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30536 -389.43919 -389.43919 -19.854178 -54.12114 -3.4547628 -1.9866313 -389.43919 0 30600 -389.43919 -389.43919 -0.49955103 -0.048567701 -0.65490976 -0.79517562 -389.43919 0 30700 -389.43919 -389.43919 -0.024277579 -0.014705879 -0.0051250717 -0.053001786 -389.43919 0 30800 -389.43919 -389.43919 -0.0031845574 -0.0076527757 0.002812364 -0.0047132605 -389.43919 0 30900 -389.43919 -389.43919 -7.2956873e-06 0.00011124316 7.6767167e-05 -0.00020989739 -389.43919 0 31000 -389.43919 -389.43919 1.2198878e-06 1.2493987e-06 1.2835099e-06 1.1267547e-06 -389.43919 0 31100 -389.43919 -389.43919 5.9291557e-10 -5.6486512e-09 -1.3168975e-09 8.7442955e-09 -389.43919 0 31120 -389.43919 -389.43919 1.0246221e-09 1.4329384e-08 1.2692101e-09 -1.2524728e-08 -389.43919 0 Loop time of 0.354093 on 1 procs for 584 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43919151 -389.439194096 -389.439194096 Force two-norm initial, final = 0.0645035 2.34741e-11 Force max component initial, final = 0.0642621 1.7015e-11 Final line search alpha, max atom move = 1 1.7015e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30852 | 0.30852 | 0.30852 | 0.0 | 87.13 Neigh | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.17 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 2.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03381 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31120 -389.43763 -389.43763 -14.957726 -45.144696 -1.1998651 1.4713826 -389.43763 0 31200 -389.43764 -389.43764 -0.0080715957 0.0056048321 -0.024676319 -0.0051433005 -389.43764 0 31300 -389.43764 -389.43764 -0.0003607091 -0.00040573589 -0.00033431262 -0.00034207878 -389.43764 0 31400 -389.43764 -389.43764 -6.7660446e-05 -9.8827161e-05 -3.3490507e-05 -7.0663671e-05 -389.43764 0 31500 -389.43764 -389.43764 -1.437711e-07 -3.4751157e-08 -4.1869916e-08 -3.5469223e-07 -389.43764 0 31536 -389.43764 -389.43764 1.4034977e-06 2.5399201e-06 1.9459619e-06 -2.7538892e-07 -389.43764 0 Loop time of 0.253722 on 1 procs for 416 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 = -389.437634641 -389.437636346 -389.437636346 Force two-norm initial, final = 0.0536926 3.95424e-09 Force max component initial, final = 0.0536023 3.01586e-09 Final line search alpha, max atom move = 1 3.01586e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.221 | 0.221 | 0.221 | 0.0 | 87.10 Neigh | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.23 Comm | 0.0075529 | 0.0075529 | 0.0075529 | 0.0 | 2.98 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.12 Other | | 0.02418 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31536 -389.43641 -389.43641 -10.524641 -36.926936 0.96679918 4.3862153 -389.43641 0 31600 -389.43641 -389.43641 -0.011190199 -0.034641003 -0.00027437416 0.0013447803 -389.43641 0 31700 -389.43641 -389.43641 0.0054502391 -0.0042523717 0.00043047795 0.020172611 -389.43641 0 31800 -389.43641 -389.43641 0.0021671326 -0.0024158978 -0.0076242005 0.016541496 -389.43641 0 31900 -389.43641 -389.43641 -0.057675645 -0.069860771 -0.10051371 -0.0026524544 -389.43641 0 32000 -389.43641 -389.43641 -0.00058769714 -0.00073451898 -0.00041596421 -0.00061260824 -389.43641 0 32038 -389.43641 -389.43641 0.00043470423 0.00040563485 0.00046876818 0.00042970966 -389.43641 0 Loop time of 0.302649 on 1 procs for 502 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 = -389.436410736 -389.436411975 -389.436411975 Force two-norm initial, final = 0.0441956 8.96706e-07 Force max component initial, final = 0.0438442 5.56565e-07 Final line search alpha, max atom move = 1 5.56565e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26398 | 0.26398 | 0.26398 | 0.0 | 87.22 Neigh | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.19 Comm | 0.0089939 | 0.0089939 | 0.0089939 | 0.0 | 2.97 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.13 Other | | 0.02863 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32038 -389.4355 -389.4355 -6.9445523 -29.944055 2.602387 6.5080111 -389.4355 0 32100 -389.4355 -389.4355 0.086162045 0.08917595 0.18849069 -0.019180502 -389.4355 0 32200 -389.4355 -389.4355 0.097580504 -0.016477965 0.081365434 0.22785404 -389.4355 0 32300 -389.4355 -389.4355 0.049712419 0.0638852 0.037048689 0.048203369 -389.4355 0 32400 -389.4355 -389.4355 0.0012305201 0.0011950447 0.0013014008 0.0011951149 -389.4355 0 32500 -389.4355 -389.4355 7.759899e-05 0.00053066956 9.1612545e-08 -0.0002979642 -389.4355 0 32600 -389.4355 -389.4355 2.3857396e-08 -6.3607363e-08 1.5480708e-07 -1.9627525e-08 -389.4355 0 32700 -389.4355 -389.4355 1.1656314e-08 1.073349e-08 1.2059876e-08 1.2175575e-08 -389.4355 0 32800 -389.4355 -389.4355 7.845384e-08 2.5951505e-08 1.1970838e-07 8.9701637e-08 -389.4355 0 32843 -389.4355 -389.4355 4.5634266e-09 6.7158694e-09 -2.8720302e-09 9.8464407e-09 -389.4355 0 Loop time of 0.486881 on 1 procs for 805 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435497534 -389.435498571 -389.435498571 Force two-norm initial, final = 0.0365379 1.51482e-11 Force max component initial, final = 0.0355528 1.16905e-11 Final line search alpha, max atom move = 1 1.16905e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42516 | 0.42516 | 0.42516 | 0.0 | 87.32 Neigh | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 2.97 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.13 Other | | 0.04594 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32843 -389.43487 -389.43487 -3.4930678 -23.190354 4.0053125 8.7058386 -389.43487 0 32900 -389.43487 -389.43487 -0.081167267 -0.042652257 -0.10458534 -0.096264204 -389.43487 0 33000 -389.43487 -389.43487 -0.033341928 -0.051888931 -0.04101833 -0.0071185238 -389.43487 0 33100 -389.43487 -389.43487 0.014483868 0.016865021 0.019080743 0.0075058404 -389.43487 0 33200 -389.43487 -389.43487 7.7422653e-05 0.0028487485 0.0021627715 -0.004779252 -389.43487 0 33213 -389.43487 -389.43487 -0.00047513534 0.0025254695 0.0014828765 -0.0054337521 -389.43487 0 Loop time of 0.219817 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434866375 -389.434867383 -389.434867383 Force two-norm initial, final = 0.029817 7.35199e-06 Force max component initial, final = 0.027534 6.45137e-06 Final line search alpha, max atom move = 1 6.45137e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19183 | 0.19183 | 0.19183 | 0.0 | 87.27 Neigh | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.26 Comm | 0.0065882 | 0.0065882 | 0.0065882 | 0.0 | 3.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.13 Other | | 0.0205 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14363 ave 14363 max 14363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14363 Ave neighs/atom = 123.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33213 -389.43449 -389.43449 -0.1167043 -16.67883 5.3885781 10.940139 -389.43449 0 33300 -389.43449 -389.43449 -0.012517485 0.017197021 0.028825552 -0.083575028 -389.43449 0 33400 -389.43449 -389.43449 0.0092971406 0.058807466 0.0061167607 -0.037032805 -389.43449 0 33500 -389.43449 -389.43449 -0.01115276 -0.052957701 -0.01927845 0.038777872 -389.43449 0 33600 -389.43449 -389.43449 -0.001369755 -0.0012319572 -0.0016904382 -0.0011868697 -389.43449 0 33700 -389.43449 -389.43449 -4.7035893e-05 -0.00019128511 -5.3394639e-05 0.00010357207 -389.43449 0 33800 -389.43449 -389.43449 1.5472557e-07 -3.9584355e-08 -3.8089764e-08 5.4185082e-07 -389.43449 0 33880 -389.43449 -389.43449 6.4450357e-09 1.057303e-08 5.5761263e-09 3.1859504e-09 -389.43449 0 Loop time of 0.398763 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 = -389.434488276 -389.434489441 -389.434489441 Force two-norm initial, final = 0.0245686 3.30122e-11 Force max component initial, final = 0.0198028 1.25537e-11 Final line search alpha, max atom move = 1 1.25537e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34871 | 0.34871 | 0.34871 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 2.96 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.13 Other | | 0.03761 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 33880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33880 -389.43434 -389.43434 3.1954742 -10.40455 6.7628234 13.228149 -389.43434 0 33900 -389.43434 -389.43434 -0.22028418 -0.51413754 -0.61059005 0.46387506 -389.43434 0 34000 -389.43434 -389.43434 -0.25316036 -0.39800026 -0.13292011 -0.2285607 -389.43434 0 34100 -389.43434 -389.43434 -0.21258809 -0.49669199 0.046063714 -0.187136 -389.43434 0 34200 -389.43434 -389.43434 -0.060271941 -0.13415292 -0.045445088 -0.0012178185 -389.43434 0 34300 -389.43434 -389.43434 -6.7030616e-05 0.00025553542 -0.0002104827 -0.00024614457 -389.43434 0 34400 -389.43434 -389.43434 -0.00014459754 -0.00019072425 -8.7890793e-05 -0.00015517756 -389.43434 0 34500 -389.43434 -389.43434 -8.2816622e-07 -9.6168821e-07 -6.712115e-07 -8.5159894e-07 -389.43434 0 34600 -389.43434 -389.43434 -8.0965556e-08 -9.4886244e-08 -9.7981572e-08 -5.0028853e-08 -389.43434 0 34700 -389.43434 -389.43434 -1.1140062e-08 -1.2065177e-08 -1.4261164e-08 -7.0938454e-09 -389.43434 0 34769 -389.43434 -389.43434 -3.3700329e-09 -3.9141887e-09 -3.5953417e-09 -2.6005682e-09 -389.43434 0 Loop time of 0.532792 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434335375 -389.434336901 -389.434336901 Force two-norm initial, final = 0.0216027 8.57788e-12 Force max component initial, final = 0.0157059 4.64746e-12 Final line search alpha, max atom move = 1 4.64746e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46546 | 0.46546 | 0.46546 | 0.0 | 87.36 Neigh | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 2.95 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.13 Other | | 0.0502 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 34769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34769 -389.43438 -389.43438 6.3720506 -4.4000126 8.0459585 15.470206 -389.43438 0 34800 -389.43438 -389.43438 0.10647567 0.50531499 0.40243078 -0.58831877 -389.43438 0 34900 -389.43438 -389.43438 -0.011543997 0.074515176 -0.11233349 0.0031863193 -389.43438 0 35000 -389.43438 -389.43438 -0.001683805 0.0035408169 -0.11518251 0.10659028 -389.43438 0 35100 -389.43438 -389.43438 0.040631042 0.067338816 0.05306711 0.0014872008 -389.43438 0 35200 -389.43438 -389.43438 -6.8662402e-05 -0.00011888759 -4.5066515e-05 -4.2033103e-05 -389.43438 0 35300 -389.43438 -389.43438 -6.5839265e-07 -1.6412988e-06 1.5413562e-05 -1.5747441e-05 -389.43438 0 35400 -389.43438 -389.43438 2.5382722e-08 6.6154539e-09 1.7381109e-08 5.2151602e-08 -389.43438 0 35434 -389.43438 -389.43438 5.008616e-07 7.1714246e-07 4.0593106e-07 3.7951129e-07 -389.43438 0 Loop time of 0.402319 on 1 procs for 665 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 = -389.434380967 -389.434383044 -389.434383044 Force two-norm initial, final = 0.0214663 1.07821e-09 Force max component initial, final = 0.018368 8.51497e-10 Final line search alpha, max atom move = 1 8.51497e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35048 | 0.35048 | 0.35048 | 0.0 | 87.11 Neigh | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.30 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 3.00 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.12 Other | | 0.03796 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35434 -389.4346 -389.4346 9.5647596 1.4927162 9.4718194 17.729743 -389.4346 0 35500 -389.4346 -389.4346 -0.20295473 0.75688754 -0.65144633 -0.7143054 -389.4346 0 35600 -389.4346 -389.4346 0.24825893 0.19135785 0.26862112 0.28479781 -389.4346 0 35700 -389.4346 -389.4346 0.028999327 0.059066019 -0.042606732 0.070538696 -389.4346 0 35800 -389.4346 -389.4346 0.00095626364 0.00099521457 0.0010087319 0.00086484448 -389.4346 0 35900 -389.4346 -389.4346 3.0099103e-07 -1.2968099e-07 -3.2169688e-08 1.0648238e-06 -389.4346 0 36000 -389.4346 -389.4346 -1.0304704e-08 -1.8696302e-08 -4.2057351e-09 -8.0120741e-09 -389.4346 0 36053 -389.4346 -389.4346 3.2355036e-09 3.0588923e-09 3.349029e-09 3.2985895e-09 -389.4346 0 Loop time of 0.372308 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434598816 -389.43460165 -389.43460165 Force two-norm initial, final = 0.024095 8.8255e-12 Force max component initial, final = 0.0210511 3.97648e-12 Final line search alpha, max atom move = 1 3.97648e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3238 | 0.3238 | 0.3238 | 0.0 | 86.97 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.47 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.13 Other | | 0.03504 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36053 -389.43496 -389.43496 12.133757 6.7438353 10.137958 19.519477 -389.43496 0 36100 -389.43497 -389.43497 0.61530933 0.41741339 0.90870391 0.51981068 -389.43497 0 36200 -389.43497 -389.43497 0.33555766 0.043232818 0.62432709 0.33911308 -389.43497 0 36300 -389.43497 -389.43497 0.078110717 -0.1231589 0.15408894 0.20340212 -389.43497 0 36400 -389.43497 -389.43497 0.084610493 0.34850341 -0.10960155 0.014929622 -389.43497 0 36500 -389.43497 -389.43497 8.706905e-05 1.6306364e-05 -0.00066061171 0.0009055125 -389.43497 0 36600 -389.43497 -389.43497 0.00030221763 -4.3190972e-05 0.00050202785 0.000447816 -389.43497 0 36637 -389.43497 -389.43497 -4.107748e-06 -1.9163698e-06 4.4280772e-05 -5.4687646e-05 -389.43497 0 Loop time of 0.355295 on 1 procs for 584 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 = -389.434964442 -389.43496803 -389.43496803 Force two-norm initial, final = 0.0275119 9.54467e-08 Force max component initial, final = 0.0231765 6.49335e-08 Final line search alpha, max atom move = 1 6.49335e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30973 | 0.30973 | 0.30973 | 0.0 | 87.18 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.20 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 2.96 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.13 Other | | 0.03378 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 36637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36637 -389.43546 -389.43546 14.01736 11.353252 10.034577 20.664251 -389.43546 0 36700 -389.43546 -389.43546 0.12837448 0.14705813 0.16951402 0.068551294 -389.43546 0 36800 -389.43546 -389.43546 -0.06550088 -0.042621448 -0.043744513 -0.11013668 -389.43546 0 36900 -389.43546 -389.43546 0.06002525 0.040886923 0.075689559 0.063499268 -389.43546 0 37000 -389.43546 -389.43546 0.0064020007 0.0046415611 0.0054197319 0.009144709 -389.43546 0 37100 -389.43546 -389.43546 3.7766363e-05 0.00020095735 -2.9487094e-05 -5.8171169e-05 -389.43546 0 37200 -389.43546 -389.43546 8.5312771e-08 3.6612159e-07 -5.6012445e-07 4.4994117e-07 -389.43546 0 37300 -389.43546 -389.43546 3.0289161e-07 3.3852456e-07 2.8038532e-07 2.8976494e-07 -389.43546 0 37357 -389.43546 -389.43546 -3.7885034e-08 -7.1126063e-08 -1.2381775e-08 -3.0147263e-08 -389.43546 0 Loop time of 0.435702 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 = -389.43545814 -389.435462314 -389.435462314 Force two-norm initial, final = 0.0306393 9.44356e-11 Force max component initial, final = 0.0245364 8.44556e-11 Final line search alpha, max atom move = 1 8.44556e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38012 | 0.38012 | 0.38012 | 0.0 | 87.24 Neigh | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.27 Comm | 0.012879 | 0.012879 | 0.012879 | 0.0 | 2.96 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.04086 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37357 -389.43606 -389.43606 15.410227 15.489114 9.3348662 21.4067 -389.43606 0 37400 -389.43607 -389.43607 -0.39268714 -0.37218129 0.010867899 -0.81674801 -389.43607 0 37500 -389.43607 -389.43607 0.030321285 0.1813154 -0.031358161 -0.05899338 -389.43607 0 37600 -389.43607 -389.43607 0.086996717 0.097628365 0.067843932 0.095517855 -389.43607 0 37700 -389.43607 -389.43607 0.046725328 0.047257237 0.05515967 0.037759078 -389.43607 0 37800 -389.43607 -389.43607 0.0004145427 -0.0010688927 0.00085290886 0.001459612 -389.43607 0 37897 -389.43607 -389.43607 -1.2263723e-06 -1.0058489e-05 1.4957576e-05 -8.5782037e-06 -389.43607 0 Loop time of 0.328056 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 = -389.436062817 -389.436067466 -389.436067466 Force two-norm initial, final = 0.0334945 3.51066e-08 Force max component initial, final = 0.0254186 1.77614e-08 Final line search alpha, max atom move = 1 1.77614e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28441 | 0.28441 | 0.28441 | 0.0 | 86.70 Neigh | 0.002373 | 0.002373 | 0.002373 | 0.0 | 0.72 Comm | 0.0097768 | 0.0097768 | 0.0097768 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.12 Other | | 0.03103 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 37897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37897 -389.43676 -389.43676 17.254226 19.730795 8.767218 23.264663 -389.43676 0 37900 -389.43676 -389.43676 5.0921883 5.1006733 5.404665 4.7712267 -389.43676 0 38000 -389.43677 -389.43677 -0.49663659 -1.3460373 -0.2250034 0.081130926 -389.43677 0 38100 -389.43677 -389.43677 -0.15595682 -0.45908463 -0.4331809 0.42439506 -389.43677 0 38200 -389.43677 -389.43677 -0.54460052 -0.55146841 -0.43892834 -0.64340481 -389.43677 0 38300 -389.43677 -389.43677 0.14616789 0.17450121 0.10224842 0.16175405 -389.43677 0 38400 -389.43677 -389.43677 0.0084583175 0.01219483 0.0075078243 0.0056722985 -389.43677 0 38500 -389.43677 -389.43677 0.0017417191 0.0086820813 -0.0089806701 0.0055237461 -389.43677 0 38503 -389.43677 -389.43677 -0.0038242574 -0.0134142 0.0015606205 0.00038080742 -389.43677 0 Loop time of 0.369104 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43676443 -389.436770087 -389.436770087 Force two-norm initial, final = 0.0379205 1.68669e-05 Force max component initial, final = 0.0276255 1.59289e-05 Final line search alpha, max atom move = 1 1.59289e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31983 | 0.31983 | 0.31983 | 0.0 | 86.65 Neigh | 0.0024269 | 0.0024269 | 0.0024269 | 0.0 | 0.66 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 3.01 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03516 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38503 -389.43755 -389.43755 19.281191 23.938222 8.266132 25.639219 -389.43755 0 38600 -389.43756 -389.43756 -0.88273791 -0.54273122 -1.5452487 -0.56023378 -389.43756 0 38700 -389.43756 -389.43756 -0.079897248 -0.048293572 -0.087766467 -0.10363171 -389.43756 0 38800 -389.43756 -389.43756 -0.077236962 0.12799416 -0.14099082 -0.21871422 -389.43756 0 38900 -389.43756 -389.43756 0.00068844351 0.0015022865 -0.031813366 0.03237641 -389.43756 0 39000 -389.43756 -389.43756 -8.6332593e-06 -0.00038380978 0.00016443433 0.00019347567 -389.43756 0 39100 -389.43756 -389.43756 1.2854948e-06 -7.0828366e-06 9.3687096e-07 1.000245e-05 -389.43756 0 39200 -389.43756 -389.43756 -7.1840812e-08 -7.5180131e-08 -1.2798477e-07 -1.2357541e-08 -389.43756 0 39291 -389.43756 -389.43756 7.1032186e-09 5.91087e-09 7.9137026e-09 7.485083e-09 -389.43756 0 Loop time of 0.470518 on 1 procs for 788 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 = -389.437551605 -389.437558672 -389.437558672 Force two-norm initial, final = 0.0430421 1.82904e-11 Force max component initial, final = 0.0304461 9.39783e-12 Final line search alpha, max atom move = 1 9.39783e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41086 | 0.41086 | 0.41086 | 0.0 | 87.32 Neigh | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.13 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 2.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.12 Other | | 0.04437 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 39291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39291 -389.43841 -389.43841 21.258232 28.089302 7.6316145 28.05378 -389.43841 0 39300 -389.43842 -389.43842 -0.59535688 -11.92428 14.162185 -4.0239753 -389.43842 0 39400 -389.43842 -389.43842 2.3288726 0.80481961 3.225494 2.9563041 -389.43842 0 39500 -389.43842 -389.43842 0.20901092 -0.014003065 0.35322489 0.28781094 -389.43842 0 39600 -389.43842 -389.43842 0.062649653 0.030665385 0.2388151 -0.081531527 -389.43842 0 39700 -389.43842 -389.43842 0.00031768365 0.00025967786 -2.490729e-05 0.00071828037 -389.43842 0 39768 -389.43842 -389.43842 0.00053097343 0.0011157047 -0.00027684799 0.00075406353 -389.43842 0 Loop time of 0.286019 on 1 procs for 477 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 = -389.438414705 -389.438423227 -389.438423227 Force two-norm initial, final = 0.0482636 1.77185e-06 Force max component initial, final = 0.0333567 1.32495e-06 Final line search alpha, max atom move = 1 1.32495e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24849 | 0.24849 | 0.24849 | 0.0 | 86.88 Neigh | 0.0017366 | 0.0017366 | 0.0017366 | 0.0 | 0.61 Comm | 0.0085633 | 0.0085633 | 0.0085633 | 0.0 | 2.99 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.14 Other | | 0.02675 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39768 -389.43934 -389.43934 23.07834 32.148989 6.9266613 30.159368 -389.43934 0 39800 -389.43935 -389.43935 1.3540258 1.4124615 1.3652435 1.2843724 -389.43935 0 39900 -389.43935 -389.43935 -0.43047586 -0.51795689 -0.40204244 -0.37142825 -389.43935 0 40000 -389.43935 -389.43935 0.0001147547 0.0080173117 -0.004073393 -0.0035996545 -389.43935 0 40100 -389.43935 -389.43935 4.6611654e-06 9.2502126e-06 -6.3522169e-06 1.1085501e-05 -389.43935 0 40200 -389.43935 -389.43935 -9.6947657e-08 -5.5257281e-08 -1.6037942e-07 -7.5206269e-08 -389.43935 0 40300 -389.43935 -389.43935 -2.1055156e-08 -2.2458789e-08 -2.3093311e-08 -1.7613368e-08 -389.43935 0 40318 -389.43935 -389.43935 -1.2523725e-08 -4.5952365e-09 -2.8705614e-08 -4.2703244e-09 -389.43935 0 Loop time of 0.351202 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 = -389.43934364 -389.439353616 -389.439353616 Force two-norm initial, final = 0.053254 3.49578e-11 Force max component initial, final = 0.0381791 3.4092e-11 Final line search alpha, max atom move = 1 3.4092e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3054 | 0.3054 | 0.3054 | 0.0 | 86.96 Neigh | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.49 Comm | 0.010474 | 0.010474 | 0.010474 | 0.0 | 2.98 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.13 Other | | 0.03305 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40318 -389.44033 -389.44033 24.740763 35.50728 6.2556542 32.459355 -389.44033 0 40400 -389.44034 -389.44034 -0.5427393 -0.74742356 -1.2381031 0.35730872 -389.44034 0 40500 -389.44034 -389.44034 -0.4337471 -0.61106888 -0.16207643 -0.528096 -389.44034 0 40600 -389.44034 -389.44034 -0.1166333 -0.20264071 0.1125285 -0.25978769 -389.44034 0 40700 -389.44034 -389.44034 0.14884335 0.16003672 0.11625274 0.17024058 -389.44034 0 40800 -389.44034 -389.44034 3.8866173e-05 0.011175477 -0.0072558456 -0.0038030333 -389.44034 0 40900 -389.44034 -389.44034 0.00026258219 0.00022940199 0.00029697849 0.00026136608 -389.44034 0 41000 -389.44034 -389.44034 1.6130204e-06 6.1364033e-06 -7.3010778e-06 6.0037357e-06 -389.44034 0 41100 -389.44034 -389.44034 -2.4940564e-09 -1.4757773e-08 -1.179861e-08 1.9074214e-08 -389.44034 0 41200 -389.44034 -389.44034 9.2778748e-10 -1.3453786e-09 2.8821607e-09 1.2465803e-09 -389.44034 0 41259 -389.44034 -389.44034 -2.0113184e-09 -3.0024796e-09 -8.9573225e-09 5.9258469e-09 -389.44034 0 Loop time of 0.580281 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 = -389.440329229 -389.440341006 -389.440341006 Force two-norm initial, final = 0.05789 1.51724e-11 Force max component initial, final = 0.0421691 1.06386e-11 Final line search alpha, max atom move = 1 1.06386e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50441 | 0.50441 | 0.50441 | 0.0 | 86.92 Neigh | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.31 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 2.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.12 Other | | 0.05591 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41259 -389.44137 -389.44137 25.328854 36.402675 5.3796195 34.204268 -389.44137 0 41300 -389.44138 -389.44138 -7.2541353 -8.0938824 -6.8103511 -6.8581724 -389.44138 0 41400 -389.44138 -389.44138 -0.10922839 -0.11701321 -0.093367908 -0.11730404 -389.44138 0 41500 -389.44138 -389.44138 -0.0094973623 -0.0072136584 -0.018225376 -0.0030530525 -389.44138 0 41595 -389.44138 -389.44138 0.00016845705 0.00022182069 0.00022212593 6.1424539e-05 -389.44138 0 Loop time of 0.213073 on 1 procs for 336 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441370339 -389.441383584 -389.441383584 Force two-norm initial, final = 0.059951 6.05925e-07 Force max component initial, final = 0.0432345 2.63833e-07 Final line search alpha, max atom move = 1 2.63833e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18238 | 0.18238 | 0.18238 | 0.0 | 85.59 Neigh | 0.0035753 | 0.0035753 | 0.0035753 | 0.0 | 1.68 Comm | 0.0064666 | 0.0064666 | 0.0064666 | 0.0 | 3.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.13 Other | | 0.02032 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41595 -389.44247 -389.44247 25.698982 36.654738 4.5037202 35.938487 -389.44247 0 41600 -389.44248 -389.44248 26.233832 31.164466 11.688999 35.848031 -389.44248 0 41700 -389.44249 -389.44249 0.1928696 0.24712348 0.025194997 0.30629033 -389.44249 0 41800 -389.44249 -389.44249 -0.083067446 -0.096206934 -0.10022014 -0.052775262 -389.44249 0 41833 -389.44249 -389.44249 0.00054901722 -6.7156713e-05 -0.0025436744 0.0042578828 -389.44249 0 Loop time of 0.143854 on 1 procs for 238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442473098 -389.442487873 -389.442487873 Force two-norm initial, final = 0.0614963 9.33625e-06 Force max component initial, final = 0.043536 5.05721e-06 Final line search alpha, max atom move = 1 5.05721e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1248 | 0.1248 | 0.1248 | 0.0 | 86.75 Neigh | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.80 Comm | 0.0043368 | 0.0043368 | 0.0043368 | 0.0 | 3.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.13 Other | | 0.01334 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41833 -389.44364 -389.44364 26.060535 36.934882 3.6135107 37.633212 -389.44364 0 41900 -389.44366 -389.44366 -1.913067 -0.56032904 -2.1749075 -3.0039644 -389.44366 0 42000 -389.44366 -389.44366 -0.47036549 -0.98641974 -0.23650003 -0.1881767 -389.44366 0 42100 -389.44366 -389.44366 -0.620814 -0.062402299 -1.0771879 -0.72285175 -389.44366 0 42200 -389.44366 -389.44366 -0.030722563 0.21377101 -0.25261079 -0.053327909 -389.44366 0 42300 -389.44366 -389.44366 -0.11910276 -0.036290855 -0.13862335 -0.18239408 -389.44366 0 42400 -389.44366 -389.44366 -0.044755167 -0.063016907 -0.034733091 -0.036515504 -389.44366 0 42500 -389.44366 -389.44366 -0.011999962 -0.017181664 -0.0038071991 -0.015011024 -389.44366 0 42529 -389.44366 -389.44366 0.0083634355 0.0058146311 0.0092595698 0.010016106 -389.44366 0 Loop time of 0.423189 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443644521 -389.443660934 -389.443660934 Force two-norm initial, final = 0.0630771 1.92166e-05 Force max component initial, final = 0.0447005 1.1897e-05 Final line search alpha, max atom move = 1 1.1897e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36775 | 0.36775 | 0.36775 | 0.0 | 86.90 Neigh | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 0.56 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 3.01 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.0397 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 42529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42529 -389.44489 -389.44489 26.534447 37.271574 2.8033073 39.528461 -389.44489 0 42600 -389.44491 -389.44491 -7.7552102 -5.9547371 -7.2796699 -10.031224 -389.44491 0 42700 -389.44491 -389.44491 0.14819025 0.33890224 0.14347272 -0.037804217 -389.44491 0 42800 -389.44491 -389.44491 0.10970484 0.044347245 0.17396156 0.1108057 -389.44491 0 42900 -389.44491 -389.44491 -0.00079925811 0.0085337439 0.0069910076 -0.017922526 -389.44491 0 42998 -389.44491 -389.44491 0.0016445831 0.0016964023 0.0018239964 0.0014133506 -389.44491 0 Loop time of 0.28217 on 1 procs for 469 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 = -389.444892352 -389.444910807 -389.444910807 Force two-norm initial, final = 0.0649298 3.60492e-06 Force max component initial, final = 0.0469541 2.16684e-06 Final line search alpha, max atom move = 1 2.16684e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24478 | 0.24478 | 0.24478 | 0.0 | 86.75 Neigh | 0.0023565 | 0.0023565 | 0.0023565 | 0.0 | 0.84 Comm | 0.0083418 | 0.0083418 | 0.0083418 | 0.0 | 2.96 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.12 Other | | 0.02629 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 42998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42998 -389.44622 -389.44622 26.487718 36.580134 2.0242931 40.858728 -389.44622 0 43000 -389.44623 -389.44623 -2.2684753 -2.4094933 -1.8538178 -2.5421148 -389.44623 0 43100 -389.44624 -389.44624 1.6253351 0.64087798 1.8011764 2.4339508 -389.44624 0 43200 -389.44624 -389.44624 1.1359501 2.3708409 0.74595531 0.29105421 -389.44624 0 43300 -389.44624 -389.44624 0.9270377 1.1995637 1.5157951 0.065754327 -389.44624 0 43400 -389.44624 -389.44624 0.38458282 0.31258283 0.56529943 0.27586621 -389.44624 0 43500 -389.44624 -389.44624 0.30962385 0.15971187 0.44684671 0.32231296 -389.44624 0 43600 -389.44624 -389.44624 0.25577348 0.27843427 0.32443688 0.16444929 -389.44624 0 43700 -389.44624 -389.44624 0.22532183 0.22628991 0.23113545 0.21854013 -389.44624 0 43795 -389.44624 -389.44624 -0.04677254 -0.085282382 -0.023415964 -0.031619275 -389.44624 0 Loop time of 0.482668 on 1 procs for 797 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 = -389.446224125 -389.446244005 -389.446244005 Force two-norm initial, final = 0.0654987 0.00011787 Force max component initial, final = 0.0485371 0.000101313 Final line search alpha, max atom move = 1 0.000101313 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42 | 0.42 | 0.42 | 0.0 | 87.02 Neigh | 0.0024219 | 0.0024219 | 0.0024219 | 0.0 | 0.50 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 2.96 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.05 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.04517 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 43795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43795 -389.44763 -389.44763 25.57604 34.146775 1.3273059 41.25404 -389.44763 0 43800 -389.44764 -389.44764 28.629433 31.144267 11.630952 43.113082 -389.44764 0 43900 -389.44765 -389.44765 0.9788154 1.143725 1.4146492 0.37807194 -389.44765 0 44000 -389.44765 -389.44765 -0.065014914 -0.069170726 -0.075279955 -0.050594061 -389.44765 0 44100 -389.44765 -389.44765 -0.032582694 -0.036462571 0.045654619 -0.10694013 -389.44765 0 44200 -389.44765 -389.44765 0.0077371226 0.015627632 0.0076544889 -7.0753325e-05 -389.44765 0 44213 -389.44765 -389.44765 0.049763338 0.055984486 0.052452529 0.040853 -389.44765 0 Loop time of 0.252975 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447633065 -389.447653181 -389.447653181 Force two-norm initial, final = 0.0639289 0.000104369 Force max component initial, final = 0.0490096 6.65119e-05 Final line search alpha, max atom move = 1 6.65119e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21614 | 0.21614 | 0.21614 | 0.0 | 85.44 Neigh | 0.0053837 | 0.0053837 | 0.0053837 | 0.0 | 2.13 Comm | 0.0077255 | 0.0077255 | 0.0077255 | 0.0 | 3.05 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.12 Other | | 0.02335 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44213 -389.44911 -389.44911 24.893943 31.913918 0.84756651 41.920345 -389.44911 0 44300 -389.44913 -389.44913 -0.12313233 0.089341172 -0.29247095 -0.16626722 -389.44913 0 44400 -389.44913 -389.44913 0.056222901 -0.024170994 0.35138508 -0.15854538 -389.44913 0 44500 -389.44913 -389.44913 0.1679066 0.1518742 -0.0089101138 0.36075573 -389.44913 0 44600 -389.44913 -389.44913 -0.00033227885 -0.0027493834 -0.00045800192 0.0022105488 -389.44913 0 44700 -389.44913 -389.44913 -0.00013306813 0.0014149659 -0.0041786736 0.0023645033 -389.44913 0 44800 -389.44913 -389.44913 -1.4527138e-06 -1.670442e-06 -1.012842e-06 -1.6748575e-06 -389.44913 0 44900 -389.44913 -389.44913 -3.0398824e-06 -3.6783499e-06 -2.9248737e-06 -2.5164236e-06 -389.44913 0 45000 -389.44913 -389.44913 1.0855539e-08 1.2681806e-08 1.1556007e-08 8.3288029e-09 -389.44913 0 45100 -389.44913 -389.44913 1.2629114e-09 5.9489447e-10 5.7217047e-09 -2.5278649e-09 -389.44913 0 45143 -389.44913 -389.44913 -9.1144481e-10 -7.2578375e-11 3.1754025e-10 -2.9792963e-09 -389.44913 0 Loop time of 0.571308 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 = -389.4491055 -389.449126212 -389.449126212 Force two-norm initial, final = 0.0628756 4.75374e-12 Force max component initial, final = 0.0498041 3.53953e-12 Final line search alpha, max atom move = 1 3.53953e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49444 | 0.49444 | 0.49444 | 0.0 | 86.55 Neigh | 0.0047405 | 0.0047405 | 0.0047405 | 0.0 | 0.83 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.99 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.13 Other | | 0.05415 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 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 : 45143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45143 -389.45063 -389.45063 24.192051 29.522011 0.36241357 42.691728 -389.45063 0 45200 -389.45065 -389.45065 -3.6105435 -4.1216717 -7.8673876 1.1574288 -389.45065 0 45300 -389.45065 -389.45065 -0.29208679 -0.31862479 -0.26774537 -0.28989022 -389.45065 0 45400 -389.45065 -389.45065 0.00047790057 0.0014156296 -0.0025205985 0.0025386707 -389.45065 0 45413 -389.45065 -389.45065 -0.018849351 0.0020975377 -0.054832839 -0.00381275 -389.45065 0 Loop time of 0.169823 on 1 procs for 270 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 = -389.450630549 -389.45065224 -389.45065224 Force two-norm initial, final = 0.0619349 6.59388e-05 Force max component initial, final = 0.0507237 6.51553e-05 Final line search alpha, max atom move = 1 6.51553e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14224 | 0.14224 | 0.14224 | 0.0 | 83.76 Neigh | 0.0066295 | 0.0066295 | 0.0066295 | 0.0 | 3.90 Comm | 0.0052948 | 0.0052948 | 0.0052948 | 0.0 | 3.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.12 Other | | 0.0154 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14339 ave 14339 max 14339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14339 Ave neighs/atom = 123.612 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45413 -389.4522 -389.4522 23.664912 27.245798 0.0060333956 43.742904 -389.4522 0 45500 -389.45222 -389.45222 1.0633972 1.1121342 0.77264804 1.3054093 -389.45222 0 45600 -389.45222 -389.45222 0.033902398 0.4781737 -0.41905022 0.042583713 -389.45222 0 45700 -389.45222 -389.45222 -0.025219492 -0.048953327 -0.004970965 -0.021734183 -389.45222 0 45800 -389.45222 -389.45222 -0.0011720706 -0.001996665 -0.00057406929 -0.00094547741 -389.45222 0 45900 -389.45222 -389.45222 4.3772817e-06 -0.00019479289 0.00021958588 -1.1661149e-05 -389.45222 0 46000 -389.45222 -389.45222 -2.8746042e-07 6.3414719e-09 -1.0364569e-06 1.6773419e-07 -389.45222 0 46081 -389.45222 -389.45222 -2.9848875e-08 -3.0942746e-08 -3.7585983e-08 -2.1017896e-08 -389.45222 0 Loop time of 0.411289 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452198584 -389.452221662 -389.452221662 Force two-norm initial, final = 0.0614908 1.441e-10 Force max component initial, final = 0.0519758 4.46646e-11 Final line search alpha, max atom move = 1 4.46646e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35401 | 0.35401 | 0.35401 | 0.0 | 86.07 Neigh | 0.0056138 | 0.0056138 | 0.0056138 | 0.0 | 1.36 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 3.05 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03849 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 46081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46081 -389.4538 -389.4538 23.377921 25.086153 -0.055666812 45.103275 -389.4538 0 46100 -389.45382 -389.45382 0.6383968 0.68443125 0.29263214 0.93812699 -389.45382 0 46200 -389.45383 -389.45383 0.94033586 1.1381727 0.15078288 1.532052 -389.45383 0 46300 -389.45383 -389.45383 -0.12146116 -0.10854113 -0.22752505 -0.028317295 -389.45383 0 46400 -389.45383 -389.45383 0.076981685 0.1051533 -0.05227062 0.17806237 -389.45383 0 46500 -389.45383 -389.45383 0.00012531739 0.00015445426 0.00013923212 8.2265791e-05 -389.45383 0 46600 -389.45383 -389.45383 4.742377e-05 6.3038735e-05 4.3625908e-05 3.5606666e-05 -389.45383 0 46618 -389.45383 -389.45383 1.1756563e-05 2.0522093e-05 1.9790266e-05 -5.0426693e-06 -389.45383 0 Loop time of 0.330869 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453801451 -389.453826641 -389.453826641 Force two-norm initial, final = 0.0615846 4.11633e-08 Force max component initial, final = 0.0535957 2.43878e-08 Final line search alpha, max atom move = 1 2.43878e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28372 | 0.28372 | 0.28372 | 0.0 | 85.75 Neigh | 0.0054481 | 0.0054481 | 0.0054481 | 0.0 | 1.65 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 3.08 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.12 Other | | 0.031 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 46618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46618 -389.45543 -389.45543 23.366005 23.15036 0.12137421 46.826281 -389.45543 0 46700 -389.45546 -389.45546 -0.5157605 0.78093647 -1.3054501 -1.0227679 -389.45546 0 46800 -389.45546 -389.45546 -0.22395956 -1.1664774 0.4013892 0.093209508 -389.45546 0 46900 -389.45546 -389.45546 -0.00070839499 -0.003862846 -0.009500411 0.011238072 -389.45546 0 47000 -389.45546 -389.45546 0.0056433189 0.0061868442 0.0047752419 0.0059678705 -389.45546 0 47100 -389.45546 -389.45546 -0.0010961014 -0.0044121613 0.0024257881 -0.0013019311 -389.45546 0 47200 -389.45546 -389.45546 3.7877859e-05 4.1672804e-05 2.7623673e-05 4.4337101e-05 -389.45546 0 47300 -389.45546 -389.45546 -1.4868945e-05 -1.0550474e-05 -3.60381e-06 -3.0452553e-05 -389.45546 0 47400 -389.45546 -389.45546 1.9725285e-09 9.8489195e-07 -1.1372262e-06 1.5825181e-07 -389.45546 0 47500 -389.45546 -389.45546 1.8105955e-08 3.1470983e-08 2.7263509e-09 2.0120532e-08 -389.45546 0 47537 -389.45546 -389.45546 7.5754641e-10 8.4348808e-10 -3.0026549e-09 4.4318061e-09 -389.45546 0 Loop time of 0.564295 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 = -389.455434261 -389.455462465 -389.455462465 Force two-norm initial, final = 0.062337 7.10158e-12 Force max component initial, final = 0.055647 5.26643e-12 Final line search alpha, max atom move = 1 5.26643e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48847 | 0.48847 | 0.48847 | 0.0 | 86.56 Neigh | 0.0043056 | 0.0043056 | 0.0043056 | 0.0 | 0.76 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 2.99 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.14 Other | | 0.05371 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 47537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47537 -389.4571 -389.4571 23.555293 21.31242 0.46835903 48.885101 -389.4571 0 47600 -389.45712 -389.45712 2.8127728 4.609007 3.1239896 0.70532192 -389.45712 0 47700 -389.45712 -389.45712 0.80230279 0.21980814 2.5172386 -0.33013837 -389.45712 0 47800 -389.45712 -389.45712 -0.51728658 -0.95657339 0.098501291 -0.69378764 -389.45712 0 47900 -389.45712 -389.45712 0.12967639 0.044418054 0.21391777 0.13069333 -389.45712 0 48000 -389.45712 -389.45712 0.0096873263 0.021052809 0.015062891 -0.0070537211 -389.45712 0 48033 -389.45712 -389.45712 -0.001154157 -0.0018988287 -0.0012845966 -0.0002790456 -389.45712 0 Loop time of 0.30421 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457095441 -389.457123233 -389.457123233 Force two-norm initial, final = 0.0636498 7.22319e-06 Force max component initial, final = 0.058098 2.25681e-06 Final line search alpha, max atom move = 1 2.25681e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26095 | 0.26095 | 0.26095 | 0.0 | 85.78 Neigh | 0.0048532 | 0.0048532 | 0.0048532 | 0.0 | 1.60 Comm | 0.0091748 | 0.0091748 | 0.0091748 | 0.0 | 3.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.15 Other | | 0.02869 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 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 : 48033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48033 -389.45876 -389.45876 27.490211 19.664873 3.706734 59.099027 -389.45876 0 48100 -389.45879 -389.45879 -0.020296201 -0.16220434 0.0050425623 0.096273173 -389.45879 0 48200 -389.45879 -389.45879 -0.047511074 -0.05703589 -0.04386477 -0.041632563 -389.45879 0 48300 -389.45879 -389.45879 -0.00023376221 -0.025478675 0.0049348343 0.019842554 -389.45879 0 48307 -389.45879 -389.45879 0.0072034251 -0.018575009 0.035653761 0.0045315234 -389.45879 0 Loop time of 0.170106 on 1 procs for 274 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 = -389.458764458 -389.458785774 -389.458785774 Force two-norm initial, final = 0.0744867 4.99616e-05 Force max component initial, final = 0.070241 4.23788e-05 Final line search alpha, max atom move = 1 4.23788e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14526 | 0.14526 | 0.14526 | 0.0 | 85.40 Neigh | 0.0036168 | 0.0036168 | 0.0036168 | 0.0 | 2.13 Comm | 0.005151 | 0.005151 | 0.005151 | 0.0 | 3.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.12 Other | | 0.01581 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48307 -389.46042 -389.46042 27.804302 18.332856 3.9308372 61.149214 -389.46042 0 48400 -389.46044 -389.46044 1.2289199 0.96791925 0.60266802 2.1161725 -389.46044 0 48500 -389.46044 -389.46044 0.0052694933 -0.32962077 0.042726828 0.30270243 -389.46044 0 48600 -389.46044 -389.46044 -0.26396843 -0.33298779 -0.21531633 -0.24360117 -389.46044 0 48700 -389.46044 -389.46044 0.0029324485 0.01662588 -0.0037472974 -0.0040812369 -389.46044 0 48800 -389.46044 -389.46044 -0.0002906976 -0.0012151089 -0.0025427404 0.0028857565 -389.46044 0 48900 -389.46044 -389.46044 -1.6808319e-05 -6.3512343e-06 -2.9556094e-05 -1.4517627e-05 -389.46044 0 49000 -389.46044 -389.46044 4.8124643e-07 4.6291712e-07 4.8714806e-07 4.9367411e-07 -389.46044 0 49100 -389.46044 -389.46044 5.1550107e-09 -4.7889763e-09 7.318868e-09 1.293514e-08 -389.46044 0 49121 -389.46044 -389.46044 3.8448554e-09 3.3904014e-09 -2.4662114e-09 1.0610376e-08 -389.46044 0 Loop time of 0.498298 on 1 procs for 814 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 = -389.460417866 -389.460440912 -389.460440912 Force two-norm initial, final = 0.0763586 1.67883e-11 Force max component initial, final = 0.0726809 1.2611e-11 Final line search alpha, max atom move = 1 1.2611e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43027 | 0.43027 | 0.43027 | 0.0 | 86.35 Neigh | 0.0048513 | 0.0048513 | 0.0048513 | 0.0 | 0.97 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 3.03 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.12 Other | | 0.04735 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 49121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49121 -389.46206 -389.46206 28.383685 17.248781 4.2053224 63.69695 -389.46206 0 49200 -389.46208 -389.46208 -0.10820648 -0.093635145 -0.035202161 -0.19578212 -389.46208 0 49300 -389.46208 -389.46208 0.12583966 -0.24053491 0.51271191 0.10534196 -389.46208 0 49400 -389.46208 -389.46208 0.0068807319 0.0093583559 0.004780001 0.0065038388 -389.46208 0 49455 -389.46208 -389.46208 -0.00070723369 -0.00072322209 -0.00068563186 -0.00071284711 -389.46208 0 Loop time of 0.206804 on 1 procs for 334 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 = -389.462055504 -389.462080867 -389.462080867 Force two-norm initial, final = 0.0789504 1.4834e-06 Force max component initial, final = 0.0757126 8.59689e-07 Final line search alpha, max atom move = 1 8.59689e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17528 | 0.17528 | 0.17528 | 0.0 | 84.76 Neigh | 0.0054348 | 0.0054348 | 0.0054348 | 0.0 | 2.63 Comm | 0.0064328 | 0.0064328 | 0.0064328 | 0.0 | 3.11 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.11 Other | | 0.01938 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49455 -389.46367 -389.46367 29.078313 16.162867 4.6477157 66.424357 -389.46367 0 49500 -389.4637 -389.4637 -1.9081426 -1.7448595 -2.0828255 -1.8967427 -389.4637 0 49600 -389.4637 -389.4637 -0.0073704614 -0.073151891 -0.0036921215 0.054732628 -389.4637 0 49700 -389.4637 -389.4637 -0.00026911954 -0.00081448207 -0.00033445514 0.0003415786 -389.4637 0 49755 -389.4637 -389.4637 0.00019121737 -0.00047473944 0.00049075862 0.00055763293 -389.4637 0 Loop time of 0.211784 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 = -389.463671019 -389.463699067 -389.463699067 Force two-norm initial, final = 0.0818162 1.20587e-06 Force max component initial, final = 0.0789584 6.62834e-07 Final line search alpha, max atom move = 1 6.62834e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18279 | 0.18279 | 0.18279 | 0.0 | 86.31 Neigh | 0.0054307 | 0.0054307 | 0.0054307 | 0.0 | 2.56 Comm | 0.0058215 | 0.0058215 | 0.0058215 | 0.0 | 2.75 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.12 Other | | 0.01744 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49755 -389.46526 -389.46526 29.932725 15.148837 5.2338844 69.415453 -389.46526 0 49800 -389.46529 -389.46529 0.36074996 0.19899507 0.59278962 0.29046517 -389.46529 0 49900 -389.46529 -389.46529 -0.058524055 -0.31350993 0.32790212 -0.18996436 -389.46529 0 50000 -389.46529 -389.46529 -0.10552765 -0.094894846 -0.11572022 -0.10596789 -389.46529 0 50100 -389.46529 -389.46529 -0.00016570746 -0.0070718476 0.0032607163 0.0033140089 -389.46529 0 50108 -389.46529 -389.46529 0.00011873226 0.00078640629 -0.0025375496 0.0021073401 -389.46529 0 Loop time of 0.217407 on 1 procs for 353 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 = -389.465259468 -389.465290711 -389.465290711 Force two-norm initial, final = 0.0850715 5.19133e-06 Force max component initial, final = 0.0825181 3.01679e-06 Final line search alpha, max atom move = 1 3.01679e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18254 | 0.18254 | 0.18254 | 0.0 | 83.96 Neigh | 0.0076156 | 0.0076156 | 0.0076156 | 0.0 | 3.50 Comm | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 3.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.12 Other | | 0.02008 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 50108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50108 -389.46682 -389.46682 30.949053 14.213016 5.9695067 72.664636 -389.46682 0 50200 -389.46685 -389.46685 -0.15187827 0.18620985 -0.24050895 -0.4013357 -389.46685 0 50300 -389.46685 -389.46685 0.35707987 0.24123267 0.44439288 0.38561407 -389.46685 0 50400 -389.46685 -389.46685 0.0050009796 0.041665523 -0.11678695 0.090124368 -389.46685 0 50500 -389.46685 -389.46685 0.12913194 0.13477512 0.1271158 0.1255049 -389.46685 0 50600 -389.46685 -389.46685 0.0080730871 0.0088141672 0.0075004935 0.0079046007 -389.46685 0 50613 -389.46685 -389.46685 0.00065722579 0.0016497593 -0.00019650047 0.00051841855 -389.46685 0 Loop time of 0.311674 on 1 procs for 505 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 = -389.466817956 -389.466852953 -389.466852953 Force two-norm initial, final = 0.0887076 2.2822e-06 Force max component initial, final = 0.0863852 1.96139e-06 Final line search alpha, max atom move = 1 1.96139e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26351 | 0.26351 | 0.26351 | 0.0 | 84.55 Neigh | 0.0087631 | 0.0087631 | 0.0087631 | 0.0 | 2.81 Comm | 0.0097613 | 0.0097613 | 0.0097613 | 0.0 | 3.13 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.02919 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 50613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50613 -389.46835 -389.46835 32.109891 13.297672 6.8673875 76.164613 -389.46835 0 50700 -389.46838 -389.46838 1.2657282 0.9494034 2.5072191 0.34056217 -389.46838 0 50800 -389.46839 -389.46839 -0.28394449 -0.0016341158 -0.64797471 -0.20222464 -389.46839 0 50837 -389.46839 -389.46839 0.015430372 0.012879101 0.021404113 0.012007901 -389.46839 0 Loop time of 0.142351 on 1 procs for 224 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 = -389.468345663 -389.46838515 -389.46838515 Force two-norm initial, final = 0.0927014 6.68426e-05 Force max component initial, final = 0.0905513 2.54496e-05 Final line search alpha, max atom move = 1 2.54496e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11799 | 0.11799 | 0.11799 | 0.0 | 82.89 Neigh | 0.0055451 | 0.0055451 | 0.0055451 | 0.0 | 3.90 Comm | 0.0045047 | 0.0045047 | 0.0045047 | 0.0 | 3.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.12 Other | | 0.0141 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50837 -389.46984 -389.46984 33.799853 13.160463 8.0406955 80.1984 -389.46984 0 50900 -389.46989 -389.46989 -0.5700498 -0.54340453 -0.28797613 -0.87876875 -389.46989 0 51000 -389.46989 -389.46989 0.032514801 0.038182148 0.1708065 -0.11144424 -389.46989 0 51100 -389.46989 -389.46989 0.00029113677 -0.0041064984 0.0017129454 0.0032669633 -389.46989 0 51200 -389.46989 -389.46989 8.4143989e-05 8.5945876e-05 8.7913129e-05 7.8572963e-05 -389.46989 0 51300 -389.46989 -389.46989 -1.3050545e-07 -6.052576e-08 -1.7229401e-07 -1.5869657e-07 -389.46989 0 51400 -389.46989 -389.46989 -5.7104858e-08 -7.1699079e-08 -5.7306632e-08 -4.2308864e-08 -389.46989 0 51472 -389.46989 -389.46989 4.3841658e-09 2.5278124e-09 5.9734091e-09 4.6512759e-09 -389.46989 0 Loop time of 0.400526 on 1 procs for 635 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 = -389.469844202 -389.46988919 -389.46988919 Force two-norm initial, final = 0.0975412 1.08983e-11 Force max component initial, final = 0.095353 7.10291e-12 Final line search alpha, max atom move = 1 7.10291e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34072 | 0.34072 | 0.34072 | 0.0 | 85.07 Neigh | 0.0084965 | 0.0084965 | 0.0084965 | 0.0 | 2.12 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 3.13 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.13 Other | | 0.03815 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 51472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51472 -389.47131 -389.47131 36.4018 14.624673 9.542556 85.038171 -389.47131 0 51500 -389.47135 -389.47135 -1.6066184 1.1806928 -2.2632359 -3.7373122 -389.47135 0 51600 -389.47136 -389.47136 1.6620852 2.510359 1.7378147 0.73808183 -389.47136 0 51700 -389.47137 -389.47137 0.31736849 0.89655242 0.38285632 -0.32730327 -389.47137 0 51800 -389.47137 -389.47137 0.042428428 0.25079608 0.062441477 -0.18595227 -389.47137 0 51900 -389.47137 -389.47137 -0.00042060687 0.010648863 -0.0031400591 -0.0087706241 -389.47137 0 52000 -389.47137 -389.47137 0.0019697086 0.0020344431 0.002249524 0.0016251587 -389.47137 0 52040 -389.47137 -389.47137 1.3273087e-05 0.00030316572 4.6486243e-05 -0.0003098327 -389.47137 0 Loop time of 0.384986 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471312593 -389.471365281 -389.471365281 Force two-norm initial, final = 0.103695 5.30021e-07 Force max component initial, final = 0.101114 3.68387e-07 Final line search alpha, max atom move = 1 3.68387e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33277 | 0.33277 | 0.33277 | 0.0 | 86.44 Neigh | 0.0069833 | 0.0069833 | 0.0069833 | 0.0 | 1.81 Comm | 0.010933 | 0.010933 | 0.010933 | 0.0 | 2.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.11 Other | | 0.03377 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 52040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52040 -389.47269 -389.47269 4.7188445 -3.074489 4.4240039 12.807019 -389.47269 0 52100 -389.47269 -389.47269 -0.34210614 -0.3680467 0.10110346 -0.75937519 -389.47269 0 52200 -389.47269 -389.47269 -0.076666506 -0.091390517 -0.12958313 -0.0090258741 -389.47269 0 52300 -389.47269 -389.47269 -0.13139283 -0.23349867 0.0078802732 -0.16856009 -389.47269 0 52400 -389.47269 -389.47269 -0.0090065506 -0.0099842464 -0.0084976075 -0.0085377979 -389.47269 0 52500 -389.47269 -389.47269 -0.00053486448 0.0020686963 -0.00075353859 -0.0029197512 -389.47269 0 52600 -389.47269 -389.47269 -6.4280545e-07 -1.0757515e-05 -1.7128543e-05 2.5957641e-05 -389.47269 0 52700 -389.47269 -389.47269 -9.705334e-09 -1.8213043e-07 1.3574453e-07 1.7269904e-08 -389.47269 0 52771 -389.47269 -389.47269 -7.5941097e-10 -8.189807e-10 -1.341025e-09 -1.1822722e-10 -389.47269 0 Loop time of 0.439241 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472689257 -389.472689967 -389.472689967 Force two-norm initial, final = 0.0166086 8.59051e-12 Force max component initial, final = 0.0152293 2.37753e-12 Final line search alpha, max atom move = 1 2.37753e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38215 | 0.38215 | 0.38215 | 0.0 | 87.00 Neigh | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.14 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 3.02 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.13 Other | | 0.04256 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52771 -389.47365 -389.47365 -2.9668896 -7.0711635 3.3256736 -5.1551788 -389.47365 0 52800 -389.47365 -389.47365 -0.46813578 -0.51424713 -0.88932219 -0.00083800649 -389.47365 0 52900 -389.47365 -389.47365 -0.00097324107 -0.0022612528 -0.00061920186 -3.9268571e-05 -389.47365 0 52915 -389.47365 -389.47365 0.00024223191 -0.005659488 2.8395263e-05 0.0063577885 -389.47365 0 Loop time of 0.0944979 on 1 procs for 144 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 = -389.473652088 -389.473652418 -389.473652418 Force two-norm initial, final = 0.0112411 1.03674e-05 Force max component initial, final = 0.00840862 7.56031e-06 Final line search alpha, max atom move = 1 7.56031e-06 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08189 | 0.08189 | 0.08189 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028954 | 0.0028954 | 0.0028954 | 0.0 | 3.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.12 Other | | 0.009565 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 52915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52915 -389.47423 -389.47423 -1.7026578 -6.0546253 3.9486972 -3.0020453 -389.47423 0 53000 -389.47423 -389.47423 -0.047683211 -0.029200131 -0.074652205 -0.039197297 -389.47423 0 53088 -389.47423 -389.47423 -0.015759797 -0.01315343 -0.018864092 -0.015261868 -389.47423 0 Loop time of 0.118028 on 1 procs for 173 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474225986 -389.474226127 -389.474226127 Force two-norm initial, final = 0.00935251 3.34697e-05 Force max component initial, final = 0.00719978 2.24318e-05 Final line search alpha, max atom move = 1 2.24318e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10222 | 0.10222 | 0.10222 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 3.05 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.12 Other | | 0.01205 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 53088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53088 -389.47439 -389.47439 -0.48212075 -5.1825631 4.5866037 -0.85040289 -389.47439 0 53100 -389.47439 -389.47439 -0.11248504 -0.18709467 -0.01999703 -0.13036343 -389.47439 0 53200 -389.47439 -389.47439 0.00060011034 0.0012449709 0.00023725294 0.00031810716 -389.47439 0 53300 -389.47439 -389.47439 0.0026417512 0.0024684614 0.0037310446 0.0017257476 -389.47439 0 53400 -389.47439 -389.47439 5.4883118e-06 1.6298799e-05 -1.1728938e-05 1.1895075e-05 -389.47439 0 53500 -389.47439 -389.47439 2.6027688e-08 -4.3982214e-07 5.9720669e-07 -7.9301494e-08 -389.47439 0 53600 -389.47439 -389.47439 -1.6015352e-08 -1.897624e-08 -1.3694997e-08 -1.5374819e-08 -389.47439 0 53659 -389.47439 -389.47439 6.5749314e-09 4.1330323e-09 9.8110805e-09 5.7806814e-09 -389.47439 0 Loop time of 0.348247 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474387871 -389.47438792 -389.47438792 Force two-norm initial, final = 0.00829549 1.78418e-11 Force max component initial, final = 0.00616277 1.16666e-11 Final line search alpha, max atom move = 1 1.16666e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3035 | 0.3035 | 0.3035 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 3.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.13 Other | | 0.03375 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 53659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53659 -389.47414 -389.47414 0.63616344 -3.2092102 3.8446978 1.2730027 -389.47414 0 53700 -389.47414 -389.47414 0.0013039832 -0.030641094 0.02592293 0.0086301143 -389.47414 0 53768 -389.47414 -389.47414 0.00041981694 0.00036439444 0.00026429313 0.00063076323 -389.47414 0 Loop time of 0.064512 on 1 procs for 109 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 = -389.474142691 -389.474142728 -389.474142728 Force two-norm initial, final = 0.00615437 9.39389e-07 Force max component initial, final = 0.00457186 7.50062e-07 Final line search alpha, max atom move = 1 7.50062e-07 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056394 | 0.056394 | 0.056394 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 2.96 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.11 Other | | 0.006121 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 53768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53768 -389.47343 -389.47343 1.6994335 -2.9268026 4.4637372 3.561366 -389.47343 0 53800 -389.47343 -389.47343 0.0013264419 0.00079326718 0.01781562 -0.014629561 -389.47343 0 53900 -389.47343 -389.47343 6.6305536e-05 -0.00011666613 -0.00044323182 0.00075881457 -389.47343 0 54000 -389.47343 -389.47343 6.6766694e-07 1.6173802e-06 1.2509889e-06 -8.6536829e-07 -389.47343 0 54100 -389.47343 -389.47343 -3.1041916e-08 -6.0713087e-08 -2.591589e-09 -2.9821071e-08 -389.47343 0 54153 -389.47343 -389.47343 -2.6325661e-08 -2.6571595e-08 -2.2675167e-08 -2.9730222e-08 -389.47343 0 Loop time of 0.227924 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473427469 -389.473427611 -389.473427611 Force two-norm initial, final = 0.00768848 6.18135e-11 Force max component initial, final = 0.00530799 3.53532e-11 Final line search alpha, max atom move = 1 3.53532e-11 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19898 | 0.19898 | 0.19898 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006794 | 0.006794 | 0.006794 | 0.0 | 2.98 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.02181 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 54153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54153 -389.47227 -389.47227 2.470815 -3.0644954 4.9949317 5.4820086 -389.47227 0 54200 -389.47227 -389.47227 0.19912204 0.33448592 0.20791018 0.054970024 -389.47227 0 54300 -389.47227 -389.47227 0.091901645 -0.011628347 0.14204112 0.14529216 -389.47227 0 54400 -389.47227 -389.47227 0.027801679 0.0058948661 0.023934301 0.05357587 -389.47227 0 54500 -389.47227 -389.47227 0.011074229 0.024842262 0.011525645 -0.0031452185 -389.47227 0 54541 -389.47227 -389.47227 -0.0016143987 -0.0017095167 -0.0058738118 0.0027401326 -389.47227 0 Loop time of 0.231205 on 1 procs for 388 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 = -389.472270985 -389.472271287 -389.472271287 Force two-norm initial, final = 0.00964718 8.03388e-06 Force max component initial, final = 0.00651887 6.98476e-06 Final line search alpha, max atom move = 1 6.98476e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20172 | 0.20172 | 0.20172 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069611 | 0.0069611 | 0.0069611 | 0.0 | 3.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.13 Other | | 0.02216 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 54541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54541 -389.47071 -389.47071 -5.3865022 -7.9077242 3.7488089 -12.000591 -389.47071 0 54600 -389.47071 -389.47071 0.23462657 -0.27710721 0.21167796 0.76930897 -389.47071 0 54700 -389.47071 -389.47071 0.059871089 0.025214072 0.10034478 0.054054414 -389.47071 0 54800 -389.47071 -389.47071 0.083851982 0.061490573 0.1175871 0.072478272 -389.47071 0 54900 -389.47071 -389.47071 0.001127335 0.011102749 -0.001149381 -0.0065713627 -389.47071 0 55000 -389.47071 -389.47071 -0.00058475464 -0.00030803806 -0.00093724845 -0.00050897741 -389.47071 0 55100 -389.47071 -389.47071 5.3645827e-05 3.7242358e-05 6.5780234e-05 5.7914888e-05 -389.47071 0 55200 -389.47071 -389.47071 1.6470591e-07 -5.2934758e-05 4.7347886e-05 6.0809892e-06 -389.47071 0 55226 -389.47071 -389.47071 7.3814381e-06 8.2612909e-06 -1.5762416e-06 1.5459265e-05 -389.47071 0 Loop time of 0.405952 on 1 procs for 685 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 = -389.470711848 -389.470713621 -389.470713621 Force two-norm initial, final = 0.0179133 2.12044e-08 Force max component initial, final = 0.0142704 1.83833e-08 Final line search alpha, max atom move = 1 1.83833e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35318 | 0.35318 | 0.35318 | 0.0 | 87.00 Neigh | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.29 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 3.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.13 Other | | 0.03846 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 55226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55226 -389.46886 -389.46886 -16.983718 -14.571201 1.8548648 -38.234818 -389.46886 0 55300 -389.46888 -389.46888 -0.10671383 0.048750757 1.0901743 -1.4590666 -389.46888 0 55400 -389.46888 -389.46888 -0.0013578607 -0.0057139463 0.013314777 -0.011674412 -389.46888 0 55500 -389.46888 -389.46888 3.8094813e-05 -0.00018849274 0.00014072865 0.00016204854 -389.46888 0 55600 -389.46888 -389.46888 -1.1665582e-05 -1.168495e-05 -1.255471e-05 -1.0757088e-05 -389.46888 0 55700 -389.46888 -389.46888 -9.1881944e-08 -1.6715984e-07 -7.9709229e-08 -2.8776758e-08 -389.46888 0 55800 -389.46888 -389.46888 -3.8166918e-09 5.0152566e-09 -1.6645851e-08 1.805191e-10 -389.46888 0 55818 -389.46888 -389.46888 -2.7544301e-09 -1.3008629e-08 6.6698059e-09 -1.9244673e-09 -389.46888 0 Loop time of 0.356482 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46886276 -389.468876585 -389.468876585 Force two-norm initial, final = 0.0492798 1.8073e-11 Force max component initial, final = 0.0454662 1.54686e-11 Final line search alpha, max atom move = 1 1.54686e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30977 | 0.30977 | 0.30977 | 0.0 | 86.90 Neigh | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.35 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.13 Other | | 0.03414 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 55818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55818 -389.4668 -389.4668 -15.46678 -13.86705 2.6047511 -35.13804 -389.4668 0 55900 -389.46681 -389.46681 0.33633463 0.90312026 -1.0358268 1.1417105 -389.46681 0 56000 -389.46681 -389.46681 -0.083178148 -0.083106152 -0.092631868 -0.073796424 -389.46681 0 56100 -389.46681 -389.46681 0.003465612 0.003055873 0.0040531722 0.0032877908 -389.46681 0 56200 -389.46681 -389.46681 -9.4830251e-09 -1.4179024e-06 1.5586739e-06 -1.6922054e-07 -389.46681 0 56300 -389.46681 -389.46681 -2.9375711e-07 -1.3617041e-07 -3.5424071e-07 -3.9086021e-07 -389.46681 0 56347 -389.46681 -389.46681 -5.6622367e-10 1.5020498e-10 -6.6042456e-10 -1.1884514e-09 -389.46681 0 Loop time of 0.318566 on 1 procs for 529 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 = -389.466795808 -389.466807861 -389.466807861 Force two-norm initial, final = 0.0455997 2.65699e-12 Force max component initial, final = 0.0417825 1.4132e-12 Final line search alpha, max atom move = 1 1.4132e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27583 | 0.27583 | 0.27583 | 0.0 | 86.58 Neigh | 0.0024712 | 0.0024712 | 0.0024712 | 0.0 | 0.78 Comm | 0.009692 | 0.009692 | 0.009692 | 0.0 | 3.04 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.12 Other | | 0.03011 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 56347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56347 -389.46452 -389.46452 -13.992503 -13.035496 3.2418869 -32.1839 -389.46452 0 56400 -389.46453 -389.46453 0.38164457 0.39497674 0.42491838 0.32503859 -389.46453 0 56500 -389.46453 -389.46453 0.003251792 -0.0035188873 0.014974772 -0.0017005089 -389.46453 0 56600 -389.46453 -389.46453 2.4437343e-05 7.9301843e-05 1.5089472e-05 -2.1079286e-05 -389.46453 0 56700 -389.46453 -389.46453 -2.6805932e-07 1.7565229e-06 -4.0418754e-07 -2.1565133e-06 -389.46453 0 56800 -389.46453 -389.46453 1.1606269e-06 1.1643697e-06 9.5819314e-07 1.3593178e-06 -389.46453 0 56886 -389.46453 -389.46453 3.8992698e-09 1.7319738e-09 6.2895029e-09 3.6763328e-09 -389.46453 0 Loop time of 0.323043 on 1 procs for 539 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 = -389.464520819 -389.464531355 -389.464531355 Force two-norm initial, final = 0.0420499 1.094e-11 Force max component initial, final = 0.0382688 7.4783e-12 Final line search alpha, max atom move = 1 7.4783e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27958 | 0.27958 | 0.27958 | 0.0 | 86.55 Neigh | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.80 Comm | 0.009846 | 0.009846 | 0.009846 | 0.0 | 3.05 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.12 Other | | 0.03056 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 56886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56886 -389.46206 -389.46206 -13.10341 -13.223699 3.6416061 -29.728137 -389.46206 0 56900 -389.46207 -389.46207 -12.457447 -10.178816 -13.270338 -13.923186 -389.46207 0 57000 -389.46207 -389.46207 -0.11921921 -0.11195299 -0.1290814 -0.11662324 -389.46207 0 57100 -389.46207 -389.46207 -0.1989621 0.024247272 -0.30174406 -0.31938952 -389.46207 0 57200 -389.46207 -389.46207 -0.10298908 -0.095577963 -0.094370677 -0.1190186 -389.46207 0 57300 -389.46207 -389.46207 -0.033277163 0.030883064 -0.006299771 -0.12441478 -389.46207 0 57400 -389.46207 -389.46207 -0.0070849822 -0.017011212 -0.0054000201 0.001156285 -389.46207 0 57500 -389.46207 -389.46207 -0.0004233599 -0.00022322395 -0.0016556696 0.00060881386 -389.46207 0 57600 -389.46207 -389.46207 0.00031154741 0.0057482372 -0.0081481976 0.0033346027 -389.46207 0 57700 -389.46207 -389.46207 3.0830763e-08 1.9038858e-06 -4.107135e-06 2.2957414e-06 -389.46207 0 57707 -389.46207 -389.46207 3.494976e-08 2.7015393e-06 -1.9060951e-06 -6.9059491e-07 -389.46207 0 Loop time of 0.487023 on 1 procs for 821 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462061326 -389.462070716 -389.462070716 Force two-norm initial, final = 0.0395136 4.34319e-09 Force max component initial, final = 0.0353479 3.2122e-09 Final line search alpha, max atom move = 1 3.2122e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4242 | 0.4242 | 0.4242 | 0.0 | 87.10 Neigh | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.25 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.02 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Other | | 0.04611 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 57707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57707 -389.45943 -389.45943 -13.103942 -15.092326 3.7402311 -27.95973 -389.45943 0 57800 -389.45944 -389.45944 -0.72391292 -0.4897935 -0.55133884 -1.1306064 -389.45944 0 57900 -389.45944 -389.45944 -0.096061147 -0.2870198 -0.11611794 0.1149543 -389.45944 0 58000 -389.45944 -389.45944 -0.16672253 -0.27118765 -0.16668083 -0.062299122 -389.45944 0 58100 -389.45944 -389.45944 -0.00035886298 0.0015920255 -0.0013999633 -0.0012686511 -389.45944 0 58200 -389.45944 -389.45944 3.9912875e-05 7.0151955e-05 8.6020855e-05 -3.6434185e-05 -389.45944 0 58300 -389.45944 -389.45944 9.7008374e-06 8.1207924e-06 1.0877937e-05 1.0103783e-05 -389.45944 0 58400 -389.45944 -389.45944 8.3404339e-08 4.1026858e-07 -8.8984604e-07 7.2979048e-07 -389.45944 0 58500 -389.45944 -389.45944 -3.2234278e-09 -9.8816327e-09 6.0015404e-09 -5.7901911e-09 -389.45944 0 58600 -389.45944 -389.45944 -6.7074478e-09 -8.3530919e-09 -5.3508773e-09 -6.4183741e-09 -389.45944 0 58613 -389.45944 -389.45944 4.0585229e-09 3.0158504e-10 8.6290308e-09 3.2449527e-09 -389.45944 0 Loop time of 0.560972 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459434742 -389.459443362 -389.459443362 Force two-norm initial, final = 0.0386097 1.11988e-11 Force max component initial, final = 0.0332445 1.02596e-11 Final line search alpha, max atom move = 1 1.02596e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 86.82 Neigh | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.27 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 3.03 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.13 Other | | 0.05457 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 58613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58613 -389.45666 -389.45666 -13.169964 -16.925643 3.7430609 -26.32731 -389.45666 0 58700 -389.45666 -389.45666 0.0040483174 0.010581094 -0.012732849 0.014296708 -389.45666 0 58800 -389.45666 -389.45666 0.033206674 0.01720401 0.0335172 0.048898811 -389.45666 0 58900 -389.45666 -389.45666 0.0033611513 0.010906223 -0.0018242692 0.0010015004 -389.45666 0 59000 -389.45666 -389.45666 -7.0590667e-05 0.00027116868 -0.00034403864 -0.00013890203 -389.45666 0 59100 -389.45666 -389.45666 -3.5964557e-09 -3.6793642e-08 -5.5019279e-08 8.1023554e-08 -389.45666 0 59200 -389.45666 -389.45666 -2.6155215e-08 -3.6073537e-08 3.6221192e-08 -7.8613299e-08 -389.45666 0 59300 -389.45666 -389.45666 1.7534379e-09 1.9392159e-09 1.1371954e-09 2.1839023e-09 -389.45666 0 59313 -389.45666 -389.45666 -4.9007808e-10 1.0378915e-09 -1.2174999e-09 -1.2906259e-09 -389.45666 0 Loop time of 0.433753 on 1 procs for 700 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 = -389.456656122 -389.45666408 -389.45666408 Force two-norm initial, final = 0.0380315 3.65856e-12 Force max component initial, final = 0.0313029 1.53455e-12 Final line search alpha, max atom move = 1 1.53455e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37769 | 0.37769 | 0.37769 | 0.0 | 87.07 Neigh | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.14 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 2.98 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.13 Other | | 0.04181 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 59313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59313 -389.45374 -389.45374 -13.318046 -18.763087 3.6495348 -24.840585 -389.45374 0 59400 -389.45375 -389.45375 0.57652424 0.7076933 0.13963235 0.88224706 -389.45375 0 59489 -389.45375 -389.45375 -0.041665701 -0.03840041 -0.06264062 -0.023956074 -389.45375 0 Loop time of 0.113523 on 1 procs for 176 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 = -389.453741129 -389.453748524 -389.453748524 Force two-norm initial, final = 0.0377982 0.000100285 Force max component initial, final = 0.0295346 7.44744e-05 Final line search alpha, max atom move = 1 7.44744e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098134 | 0.098134 | 0.098134 | 0.0 | 86.44 Neigh | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.54 Comm | 0.0034306 | 0.0034306 | 0.0034306 | 0.0 | 3.02 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.14 Other | | 0.01118 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 59489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59489 -389.45071 -389.45071 -13.573362 -20.613587 3.4043434 -23.510844 -389.45071 0 59500 -389.45071 -389.45071 0.22389835 -1.5949499 1.7531377 0.51350731 -389.45071 0 59600 -389.45071 -389.45071 -0.30922797 -0.4963786 -0.25901839 -0.17228692 -389.45071 0 59700 -389.45071 -389.45071 -0.24307163 -0.40063436 -0.081287961 -0.24729256 -389.45071 0 59800 -389.45071 -389.45071 -0.19108034 -0.30750283 -0.23920875 -0.026529442 -389.45071 0 59900 -389.45071 -389.45071 -0.045444933 -0.049516868 -0.043663143 -0.04315479 -389.45071 0 60000 -389.45071 -389.45071 0.0010056168 0.0011094013 0.0009314002 0.00097604891 -389.45071 0 60100 -389.45071 -389.45071 -1.5972634e-05 -1.7863942e-05 -1.6955636e-05 -1.3098323e-05 -389.45071 0 60117 -389.45071 -389.45071 6.7947156e-07 1.4719392e-06 2.6235857e-06 -2.0571102e-06 -389.45071 0 Loop time of 0.374018 on 1 procs for 628 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 = -389.450706133 -389.450713004 -389.450713004 Force two-norm initial, final = 0.0379018 1.73605e-08 Force max component initial, final = 0.027953 3.79105e-09 Final line search alpha, max atom move = 1 3.79105e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32623 | 0.32623 | 0.32623 | 0.0 | 87.22 Neigh | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.17 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.13 Other | | 0.03551 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 60117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60117 -389.44757 -389.44757 -13.807238 -22.355935 3.1987276 -22.264506 -389.44757 0 60200 -389.44757 -389.44757 -0.30115904 -0.33830836 -0.34001439 -0.22515437 -389.44757 0 60300 -389.44757 -389.44757 -0.0078884822 -0.021391527 0.010685864 -0.012959784 -389.44757 0 60400 -389.44757 -389.44757 -0.015701581 -0.024821097 -0.015422352 -0.0068612939 -389.44757 0 60500 -389.44757 -389.44757 -0.0015783213 -0.00068600003 -0.0029525792 -0.0010963847 -389.44757 0 60599 -389.44757 -389.44757 3.6318458e-06 3.3734388e-06 3.5519772e-06 3.9701214e-06 -389.44757 0 Loop time of 0.289479 on 1 procs for 482 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 = -389.447567927 -389.447574437 -389.447574437 Force two-norm initial, final = 0.0381882 2.14752e-08 Force max component initial, final = 0.0265794 4.81678e-09 Final line search alpha, max atom move = 1 4.81678e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25164 | 0.25164 | 0.25164 | 0.0 | 86.93 Neigh | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.45 Comm | 0.0090537 | 0.0090537 | 0.0090537 | 0.0 | 3.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.12 Other | | 0.02709 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 60599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60599 -389.44434 -389.44434 -14.147634 -24.111307 2.8490931 -21.180689 -389.44434 0 60600 -389.44434 -389.44434 6.0403828 0.33122929 16.478977 1.310942 -389.44434 0 60700 -389.44435 -389.44435 -0.17870392 -0.0050896955 -0.012466481 -0.51855559 -389.44435 0 60741 -389.44435 -389.44435 0.0002916407 0.0017481485 0.00042757362 -0.0013008001 -389.44435 0 Loop time of 0.0879569 on 1 procs for 142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444344149 -389.44435032 -389.44435032 Force two-norm initial, final = 0.038764 1.59668e-05 Force max component initial, final = 0.0286658 3.58148e-06 Final line search alpha, max atom move = 1 3.58148e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076337 | 0.076337 | 0.076337 | 0.0 | 86.79 Neigh | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.70 Comm | 0.0026035 | 0.0026035 | 0.0026035 | 0.0 | 2.96 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.12 Other | | 0.008265 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 60741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60741 -389.44105 -389.44105 -14.562117 -25.854915 2.3709641 -20.2024 -389.44105 0 60800 -389.44106 -389.44106 -0.74810298 -0.45488988 -0.98774419 -0.80167487 -389.44106 0 60900 -389.44106 -389.44106 -0.3305369 -0.44646228 -0.12715603 -0.41799239 -389.44106 0 61000 -389.44106 -389.44106 -0.099716608 -0.1966854 0.021278811 -0.12374324 -389.44106 0 61100 -389.44106 -389.44106 0.17670482 0.2728498 0.27955066 -0.022285991 -389.44106 0 61122 -389.44106 -389.44106 -0.00068321082 0.017227642 -0.01154299 -0.0077342845 -389.44106 0 Loop time of 0.234827 on 1 procs for 381 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 = -389.441052897 -389.44105879 -389.44105879 Force two-norm initial, final = 0.039544 3.62114e-05 Force max component initial, final = 0.0307381 2.04815e-05 Final line search alpha, max atom move = 1 2.04815e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20442 | 0.20442 | 0.20442 | 0.0 | 87.05 Neigh | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.26 Comm | 0.0069039 | 0.0069039 | 0.0069039 | 0.0 | 2.94 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.13 Other | | 0.0225 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 61122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61122 -389.43771 -389.43771 -15.393399 -27.967863 1.6778484 -19.890181 -389.43771 0 61200 -389.43772 -389.43772 -0.011785909 0.011057441 0.0029953972 -0.049410565 -389.43772 0 61300 -389.43772 -389.43772 0.00049481888 -0.00033534927 -0.01368466 0.015504466 -389.43772 0 61400 -389.43772 -389.43772 3.2759066e-06 -1.4380065e-05 3.5945843e-06 2.0613201e-05 -389.43772 0 61463 -389.43772 -389.43772 1.6499479e-05 2.0377117e-05 4.3133829e-06 2.4807937e-05 -389.43772 0 Loop time of 0.20357 on 1 procs for 341 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437712841 -389.437718671 -389.437718671 Force two-norm initial, final = 0.041255 4.34976e-08 Force max component initial, final = 0.0332495 2.94926e-08 Final line search alpha, max atom move = 1 2.94926e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17838 | 0.17838 | 0.17838 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059872 | 0.0059872 | 0.0059872 | 0.0 | 2.94 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.13 Other | | 0.0189 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 61463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61463 -389.43434 -389.43434 -16.530801 -30.380936 0.90931472 -20.120782 -389.43434 0 61500 -389.43435 -389.43435 -1.0958333 -1.5586974 -3.9884972 2.2596948 -389.43435 0 61600 -389.43435 -389.43435 -0.027848808 -0.031655645 -0.025134189 -0.026756589 -389.43435 0 61700 -389.43435 -389.43435 -4.7249745e-06 1.8923785e-06 -3.3403903e-05 1.7336601e-05 -389.43435 0 61708 -389.43435 -389.43435 -0.0014745727 -0.0016404676 -0.0013836981 -0.0013995524 -389.43435 0 Loop time of 0.146034 on 1 procs for 245 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 = -389.434340343 -389.434346251 -389.434346251 Force two-norm initial, final = 0.0437151 3.04749e-06 Force max component initial, final = 0.0361175 1.95024e-06 Final line search alpha, max atom move = 1 1.95024e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1279 | 0.1279 | 0.1279 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004256 | 0.004256 | 0.004256 | 0.0 | 2.91 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.12 Other | | 0.01366 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 61708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61708 -389.43095 -389.43095 -17.786008 -32.841879 0.043419552 -20.559564 -389.43095 0 61800 -389.43096 -389.43096 -0.41050615 -0.72038421 -0.20890078 -0.30223346 -389.43096 0 61900 -389.43096 -389.43096 -0.29623443 -0.30090681 -0.27380857 -0.31398791 -389.43096 0 62000 -389.43096 -389.43096 -0.23345099 -0.20234359 -0.36211901 -0.13589036 -389.43096 0 62100 -389.43096 -389.43096 0.0065413475 0.10770054 -0.051718102 -0.036358392 -389.43096 0 62200 -389.43096 -389.43096 -0.0016957857 -0.0027139591 -0.0010718259 -0.0013015722 -389.43096 0 62242 -389.43096 -389.43096 3.6176945e-05 2.8776316e-05 9.0838023e-05 -1.1083504e-05 -389.43096 0 Loop time of 0.319085 on 1 procs for 534 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 = -389.430950826 -389.430956947 -389.430956947 Force two-norm initial, final = 0.0464276 1.24319e-07 Force max component initial, final = 0.0390422 1.07983e-07 Final line search alpha, max atom move = 1 1.07983e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27893 | 0.27893 | 0.27893 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094199 | 0.0094199 | 0.0094199 | 0.0 | 2.95 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.13 Other | | 0.03024 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 62242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62242 -389.42756 -389.42756 -19.096094 -35.292276 -0.90511169 -21.090895 -389.42756 0 62300 -389.42757 -389.42757 0.33665212 0.94923431 -0.6205724 0.68129446 -389.42757 0 62400 -389.42757 -389.42757 0.072379407 0.17793208 -0.029230281 0.068436421 -389.42757 0 62500 -389.42757 -389.42757 0.057438711 0.13610769 -0.017855468 0.054063916 -389.42757 0 62600 -389.42757 -389.42757 0.0016097504 0.0025674901 0.00018254024 0.0020792209 -389.42757 0 62700 -389.42757 -389.42757 -0.00013346711 -0.00011871098 -0.00015743271 -0.00012425765 -389.42757 0 62786 -389.42757 -389.42757 -6.008389e-08 -4.958285e-08 -7.622238e-08 -5.4446441e-08 -389.42757 0 Loop time of 0.325136 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427559957 -389.427566368 -389.427566368 Force two-norm initial, final = 0.0492454 3.67954e-10 Force max component initial, final = 0.0419542 9.06062e-11 Final line search alpha, max atom move = 1 9.06062e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28387 | 0.28387 | 0.28387 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096867 | 0.0096867 | 0.0096867 | 0.0 | 2.98 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.13 Other | | 0.03108 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 62786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62786 -389.42418 -389.42418 -20.442595 -37.659014 -1.9517502 -21.71702 -389.42418 0 62800 -389.42419 -389.42419 0.20950958 1.8117574 -1.1870432 0.0038144822 -389.42419 0 62900 -389.42419 -389.42419 0.77202237 1.2709389 0.48122197 0.56390624 -389.42419 0 63000 -389.42419 -389.42419 0.38223874 0.18665225 0.34423434 0.61582961 -389.42419 0 63100 -389.42419 -389.42419 0.18870572 -0.10909354 0.23969017 0.43552054 -389.42419 0 63200 -389.42419 -389.42419 0.0012369018 0.0016188777 0.0015707869 0.00052104068 -389.42419 0 63300 -389.42419 -389.42419 3.9544471e-05 0.0012626054 -0.00041462292 -0.00072934911 -389.42419 0 63400 -389.42419 -389.42419 5.7970384e-07 8.9516409e-06 -4.9340597e-06 -2.2784697e-06 -389.42419 0 63500 -389.42419 -389.42419 -1.6012847e-08 -2.0889592e-08 -8.8189302e-09 -1.833002e-08 -389.42419 0 63544 -389.42419 -389.42419 4.9557592e-08 5.6631677e-08 6.1449002e-08 3.0592098e-08 -389.42419 0 Loop time of 0.461953 on 1 procs for 758 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 = -389.424183851 -389.424190632 -389.424190632 Force two-norm initial, final = 0.052088 1.06585e-10 Force max component initial, final = 0.0447666 7.30429e-11 Final line search alpha, max atom move = 1 7.30429e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40434 | 0.40434 | 0.40434 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 2.94 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.13 Other | | 0.04328 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 63544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63544 -389.42083 -389.42083 -21.016231 -38.511542 -3.0554203 -21.48173 -389.42083 0 63600 -389.42084 -389.42084 0.020636233 0.75436862 -0.77958818 0.087128256 -389.42084 0 63700 -389.42084 -389.42084 -0.15206502 -0.16102476 -0.1518513 -0.14331901 -389.42084 0 63800 -389.42084 -389.42084 -0.019770112 0.0783607 -0.10958949 -0.028081545 -389.42084 0 63900 -389.42084 -389.42084 0.00030663819 0.002681564 -0.011562487 0.0098008374 -389.42084 0 63939 -389.42084 -389.42084 0.00014091071 -0.0014757957 -1.0525762e-05 0.0019090536 -389.42084 0 Loop time of 0.239985 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420834039 -389.420840772 -389.420840772 Force two-norm initial, final = 0.0529027 3.71007e-06 Force max component initial, final = 0.0457788 2.26926e-06 Final line search alpha, max atom move = 1 2.26926e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20998 | 0.20998 | 0.20998 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070505 | 0.0070505 | 0.0070505 | 0.0 | 2.94 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.13 Other | | 0.02258 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 63939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63939 -389.41751 -389.41751 -21.030379 -38.34814 -4.1494831 -20.593515 -389.41751 0 64000 -389.41752 -389.41752 -0.40051706 -0.42536246 -0.46338577 -0.31280295 -389.41752 0 64100 -389.41752 -389.41752 0.00096578219 -0.072523908 0.013986167 0.061435088 -389.41752 0 64200 -389.41752 -389.41752 -9.7017734e-05 0.00039409513 -0.00042304977 -0.00026209856 -389.41752 0 64243 -389.41752 -389.41752 -0.0001569775 -9.3864773e-05 -0.00043477039 5.770267e-05 -389.41752 0 Loop time of 0.182465 on 1 procs for 304 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 = -389.417509631 -389.417516007 -389.417516007 Force two-norm initial, final = 0.0523264 5.35106e-07 Force max component initial, final = 0.0455833 5.16774e-07 Final line search alpha, max atom move = 1 5.16774e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15912 | 0.15912 | 0.15912 | 0.0 | 87.21 Neigh | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.33 Comm | 0.0054262 | 0.0054262 | 0.0054262 | 0.0 | 2.97 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.11 Other | | 0.01706 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 64243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64243 -389.41421 -389.41421 -21.171503 -38.234091 -5.3263486 -19.954069 -389.41421 0 64300 -389.41421 -389.41421 0.5994369 0.73595169 0.23784969 0.82450931 -389.41421 0 64400 -389.41421 -389.41421 0.15915572 0.41466512 0.3661481 -0.30334605 -389.41421 0 64500 -389.41421 -389.41421 0.046415072 0.02368935 0.10500633 0.010549534 -389.41421 0 64600 -389.41421 -389.41421 0.044078221 0.03722849 0.046785447 0.048220725 -389.41421 0 64700 -389.41421 -389.41421 0.0002202614 0.00016849405 0.00034417268 0.00014811748 -389.41421 0 64716 -389.41421 -389.41421 -3.375938e-06 0.00013947438 4.527164e-05 -0.00019487384 -389.41421 0 Loop time of 0.290483 on 1 procs for 473 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 = -389.414208213 -389.414214349 -389.414214349 Force two-norm initial, final = 0.0520017 2.96607e-07 Force max component initial, final = 0.0454465 2.3163e-07 Final line search alpha, max atom move = 1 2.3163e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2535 | 0.2535 | 0.2535 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086572 | 0.0086572 | 0.0086572 | 0.0 | 2.98 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.13 Other | | 0.02785 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 64716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64716 -389.41093 -389.41093 -21.345522 -38.113729 -6.5266715 -19.396165 -389.41093 0 64800 -389.41093 -389.41093 -1.0693447 -1.1926737 -1.1466129 -0.86874744 -389.41093 0 64900 -389.41093 -389.41093 -0.093453756 -0.055007289 -0.079214121 -0.14613986 -389.41093 0 65000 -389.41093 -389.41093 -0.18280079 -0.19494198 0.023075422 -0.37653581 -389.41093 0 65100 -389.41093 -389.41093 -0.001122447 0.0082226765 -0.010838566 -0.00075145196 -389.41093 0 65200 -389.41093 -389.41093 0.0020102035 0.0035233684 -0.0004241329 0.0029313748 -389.41093 0 65300 -389.41093 -389.41093 -2.0157041e-06 2.7499818e-06 -1.2201438e-05 3.4043437e-06 -389.41093 0 65400 -389.41093 -389.41093 -1.5288427e-06 -1.6392647e-06 2.7956817e-07 -3.2268317e-06 -389.41093 0 65419 -389.41093 -389.41093 3.0260589e-07 9.1754757e-07 7.4497535e-07 -7.5470525e-07 -389.41093 0 Loop time of 0.446351 on 1 procs for 703 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 = -389.410928228 -389.410934159 -389.410934159 Force two-norm initial, final = 0.0517659 1.67529e-09 Force max component initial, final = 0.0453022 1.09061e-09 Final line search alpha, max atom move = 1 1.09061e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38896 | 0.38896 | 0.38896 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 2.98 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04343 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 65419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65419 -389.40767 -389.40767 -21.677195 -37.976601 -7.8486381 -19.206347 -389.40767 0 65500 -389.40767 -389.40767 -0.042141147 0.22437798 -0.21879048 -0.13201093 -389.40767 0 65600 -389.40767 -389.40767 -0.02047994 0.3144311 -0.19599457 -0.17987635 -389.40767 0 65700 -389.40767 -389.40767 -0.0037889256 0.00081708141 0.0013330516 -0.01351691 -389.40767 0 65800 -389.40767 -389.40767 0.01300258 0.024182941 0.0025704344 0.012254365 -389.40767 0 65819 -389.40767 -389.40767 -0.00031752652 -0.00062159569 0.00041021395 -0.00074119782 -389.40767 0 Loop time of 0.241621 on 1 procs for 400 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407668419 -389.407674275 -389.407674275 Force two-norm initial, final = 0.0517846 1.92726e-06 Force max component initial, final = 0.0451379 8.80948e-07 Final line search alpha, max atom move = 1 8.80948e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20991 | 0.20991 | 0.20991 | 0.0 | 86.88 Neigh | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.51 Comm | 0.0073817 | 0.0073817 | 0.0073817 | 0.0 | 3.06 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.13 Other | | 0.02272 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 65819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65819 -389.40443 -389.40443 -22.005425 -37.84583 -9.1493046 -19.021139 -389.40443 0 65900 -389.40443 -389.40443 0.42238793 0.28711083 -0.22726159 1.2073146 -389.40443 0 66000 -389.40443 -389.40443 0.29806627 0.38511283 0.24406705 0.26501893 -389.40443 0 66100 -389.40443 -389.40443 0.315687 0.32685811 0.4654395 0.15476339 -389.40443 0 66200 -389.40443 -389.40443 0.003469625 -0.005768579 0.0070873156 0.0090901384 -389.40443 0 66244 -389.40443 -389.40443 0.015426884 0.016784302 0.013623726 0.015872623 -389.40443 0 Loop time of 0.264198 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40442782 -389.40443357 -389.40443357 Force two-norm initial, final = 0.051854 3.19873e-05 Force max component initial, final = 0.0449813 1.9949e-05 Final line search alpha, max atom move = 1 1.9949e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23004 | 0.23004 | 0.23004 | 0.0 | 87.07 Neigh | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.23 Comm | 0.0078814 | 0.0078814 | 0.0078814 | 0.0 | 2.98 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.13 Other | | 0.02526 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 66244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66244 -389.40121 -389.40121 -21.072633 -35.268775 -10.073673 -17.87545 -389.40121 0 66300 -389.40121 -389.40121 -0.11064277 -0.2501418 -0.094137631 0.012351117 -389.40121 0 66400 -389.40121 -389.40121 -0.15846347 -0.12774181 -0.28565963 -0.061988953 -389.40121 0 66500 -389.40121 -389.40121 -0.18448588 -0.17868976 -0.36421177 -0.010556114 -389.40121 0 66600 -389.40121 -389.40121 -0.0095125616 -0.04457918 0.023229935 -0.0071884395 -389.40121 0 66700 -389.40121 -389.40121 -4.5702722e-05 0.00021742639 -0.00010919635 -0.0002453382 -389.40121 0 66800 -389.40121 -389.40121 -3.2748519e-06 -9.1124638e-08 -1.3390412e-05 3.6569806e-06 -389.40121 0 66900 -389.40121 -389.40121 6.2142912e-08 6.1327307e-08 6.2078831e-08 6.3022598e-08 -389.40121 0 67000 -389.40121 -389.40121 1.3656193e-08 1.4513153e-08 1.3868497e-08 1.2586927e-08 -389.40121 0 67030 -389.40121 -389.40121 -2.7990278e-09 -1.0366433e-08 -1.8362728e-09 3.805622e-09 -389.40121 0 Loop time of 0.47179 on 1 procs for 786 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 = -389.401209169 -389.401214361 -389.401214361 Force two-norm initial, final = 0.0488417 1.59125e-11 Force max component initial, final = 0.0419172 1.23207e-11 Final line search alpha, max atom move = 1 1.23207e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41317 | 0.41317 | 0.41317 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 2.93 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.13 Other | | 0.04406 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 67030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67030 -389.39802 -389.39802 -19.475698 -31.227204 -10.865657 -16.334234 -389.39802 0 67100 -389.39803 -389.39803 -0.19252834 0.34321962 -0.66941797 -0.25138668 -389.39803 0 67200 -389.39803 -389.39803 0.032147761 0.025404049 0.020291725 0.050747508 -389.39803 0 67238 -389.39803 -389.39803 0.0023619067 0.0029612855 0.0070070873 -0.0028826528 -389.39803 0 Loop time of 0.122745 on 1 procs for 208 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 = -389.398023691 -389.398028202 -389.398028202 Force two-norm initial, final = 0.0441778 9.73218e-06 Force max component initial, final = 0.0371128 8.32748e-06 Final line search alpha, max atom move = 1 8.32748e-06 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10678 | 0.10678 | 0.10678 | 0.0 | 86.99 Neigh | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.47 Comm | 0.0036752 | 0.0036752 | 0.0036752 | 0.0 | 2.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.13 Other | | 0.01152 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 67238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67238 -389.39489 -389.39489 -17.812385 -27.104902 -11.600175 -14.732078 -389.39489 0 67300 -389.39489 -389.39489 0.70628343 0.25882168 0.67952353 1.1805051 -389.39489 0 67400 -389.39489 -389.39489 0.16080962 0.11031573 0.31209352 0.060019596 -389.39489 0 67500 -389.39489 -389.39489 0.04094704 0.031929867 0.014118743 0.07679251 -389.39489 0 67600 -389.39489 -389.39489 0.013020191 0.025473457 0.027316536 -0.013729421 -389.39489 0 67662 -389.39489 -389.39489 -0.012793306 -0.0018316308 -0.0049083501 -0.031639937 -389.39489 0 Loop time of 0.255656 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394885062 -389.394888958 -389.394888958 Force two-norm initial, final = 0.0395235 3.81626e-05 Force max component initial, final = 0.0322127 3.76016e-05 Final line search alpha, max atom move = 1 3.76016e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22244 | 0.22244 | 0.22244 | 0.0 | 87.01 Neigh | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.50 Comm | 0.0075698 | 0.0075698 | 0.0075698 | 0.0 | 2.96 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.13 Other | | 0.02399 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 67662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67662 -389.39181 -389.39181 -16.102703 -22.848168 -12.332544 -13.127398 -389.39181 0 67700 -389.39181 -389.39181 -0.074669102 -0.3085344 0.085229844 -0.00070275075 -389.39181 0 67785 -389.39181 -389.39181 0.051537874 0.07001865 0.00017821868 0.084416753 -389.39181 0 Loop time of 0.0739391 on 1 procs for 123 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 = -389.39180736 -389.391810714 -389.391810714 Force two-norm initial, final = 0.0349393 0.000130658 Force max component initial, final = 0.0271532 0.000100321 Final line search alpha, max atom move = 1 0.000100321 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064082 | 0.064082 | 0.064082 | 0.0 | 86.67 Neigh | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.79 Comm | 0.0022597 | 0.0022597 | 0.0022597 | 0.0 | 3.06 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.11 Other | | 0.006917 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 67785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67785 -389.38881 -389.38881 -14.243776 -18.356124 -12.982334 -11.392871 -389.38881 0 67800 -389.38881 -389.38881 0.30282485 0.22690611 0.37157039 0.30999805 -389.38881 0 67900 -389.38881 -389.38881 -0.022062778 -0.037332921 0.0040832284 -0.032938641 -389.38881 0 68000 -389.38881 -389.38881 -0.0050531259 -0.0044906212 -0.0066807651 -0.0039879912 -389.38881 0 68100 -389.38881 -389.38881 -0.0014022763 0.00032939042 -0.0036514542 -0.00088476515 -389.38881 0 68155 -389.38881 -389.38881 -0.0015389398 6.5450763e-05 -0.003886761 -0.00079550912 -389.38881 0 Loop time of 0.227735 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388805173 -389.388808064 -389.388808064 Force two-norm initial, final = 0.0303339 4.7319e-06 Force max component initial, final = 0.0218144 4.61895e-06 Final line search alpha, max atom move = 1 4.61895e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19866 | 0.19866 | 0.19866 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067439 | 0.0067439 | 0.0067439 | 0.0 | 2.96 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.12 Other | | 0.02197 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68155 -389.38589 -389.38589 -12.617889 -13.975778 -13.826624 -10.051264 -389.38589 0 68200 -389.3859 -389.3859 -0.11663991 -0.23796009 0.022225262 -0.13418489 -389.3859 0 68300 -389.3859 -389.3859 -0.015778426 -0.016104887 -0.0073286104 -0.023901782 -389.3859 0 68348 -389.3859 -389.3859 -0.014566627 0.0044603565 -0.060178378 0.012018139 -389.3859 0 Loop time of 0.114596 on 1 procs for 193 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 = -389.385893415 -389.385895964 -389.385895964 Force two-norm initial, final = 0.0266393 7.55634e-05 Force max component initial, final = 0.0166085 7.15139e-05 Final line search alpha, max atom move = 1 7.15139e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1002 | 0.1002 | 0.1002 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033431 | 0.0033431 | 0.0033431 | 0.0 | 2.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.13 Other | | 0.01087 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68348 -389.38309 -389.38309 -10.63791 -9.2088146 -14.354442 -8.3504729 -389.38309 0 68400 -389.38309 -389.38309 -0.69588579 -0.91465452 -0.47523567 -0.69776718 -389.38309 0 68500 -389.38309 -389.38309 0.037147817 0.046636144 0.035586013 0.029221293 -389.38309 0 68600 -389.38309 -389.38309 0.00033380532 0.00210655 -0.001578859 0.00047372496 -389.38309 0 68700 -389.38309 -389.38309 5.5097992e-06 9.7943003e-06 -5.664725e-06 1.2399822e-05 -389.38309 0 68800 -389.38309 -389.38309 7.3416057e-09 2.1306613e-07 6.1945618e-08 -2.5298694e-07 -389.38309 0 68854 -389.38309 -389.38309 -3.3145449e-08 8.6533817e-09 -1.8268216e-08 -8.9821512e-08 -389.38309 0 Loop time of 0.312562 on 1 procs for 506 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 = -389.383087322 -389.383089563 -389.383089563 Force two-norm initial, final = 0.0229895 1.09989e-10 Force max component initial, final = 0.0170582 1.06739e-10 Final line search alpha, max atom move = 1 1.06739e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.27258 | 0.27258 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092998 | 0.0092998 | 0.0092998 | 0.0 | 2.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.13 Other | | 0.03019 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68854 -389.38041 -389.38041 -8.0664839 -3.9028592 -14.084087 -6.2125052 -389.38041 0 68900 -389.38041 -389.38041 -0.3346323 0.026094307 -0.83775125 -0.19223994 -389.38041 0 69000 -389.38041 -389.38041 -0.012133556 -0.020307749 -0.0023340263 -0.013758894 -389.38041 0 69100 -389.38041 -389.38041 -0.0024284114 -0.0053857108 0.0013529003 -0.0032524237 -389.38041 0 69200 -389.38041 -389.38041 -0.00035331601 1.0631399e-05 -0.0008403895 -0.00023018991 -389.38041 0 69300 -389.38041 -389.38041 1.8137468e-07 1.4783974e-07 2.6753444e-07 1.2874986e-07 -389.38041 0 69324 -389.38041 -389.38041 -8.2962593e-09 -2.1039877e-08 -3.5642183e-08 3.1793282e-08 -389.38041 0 Loop time of 0.27956 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 = -389.380405363 -389.380407317 -389.380407317 Force two-norm initial, final = 0.0193258 7.33058e-10 Force max component initial, final = 0.0167368 1.75093e-10 Final line search alpha, max atom move = 1 1.75093e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24448 | 0.24448 | 0.24448 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 2.98 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.13 Other | | 0.02632 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69324 -389.37787 -389.37787 -4.7199513 2.1892967 -12.882258 -3.4668921 -389.37787 0 69400 -389.37787 -389.37787 0.085789075 0.034266275 0.11478565 0.1083153 -389.37787 0 69500 -389.37787 -389.37787 0.0058353387 0.0079141754 0.0086138842 0.00097795635 -389.37787 0 69600 -389.37787 -389.37787 0.0067125263 0.0046680678 0.0078709993 0.0075985119 -389.37787 0 69700 -389.37787 -389.37787 1.836616e-05 -0.00055507929 -0.00021785607 0.00082803384 -389.37787 0 69702 -389.37787 -389.37787 0.00098516688 0.0010588114 0.00093974079 0.0009569485 -389.37787 0 Loop time of 0.226982 on 1 procs for 378 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 = -389.37787086 -389.377872618 -389.377872618 Force two-norm initial, final = 0.0165492 2.03398e-06 Force max component initial, final = 0.0153084 1.25821e-06 Final line search alpha, max atom move = 1 1.25821e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19847 | 0.19847 | 0.19847 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066869 | 0.0066869 | 0.0066869 | 0.0 | 2.95 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.12 Other | | 0.0215 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69702 -389.37551 -389.37551 -1.4406208 8.4620276 -11.713001 -1.0708895 -389.37551 0 69800 -389.37551 -389.37551 -0.077046809 -0.076609987 -0.035050497 -0.11947994 -389.37551 0 69900 -389.37551 -389.37551 -0.014662707 -0.015355288 -0.024765324 -0.0038675091 -389.37551 0 70000 -389.37551 -389.37551 -0.0014323499 -0.0013482292 -0.0014367944 -0.001512026 -389.37551 0 70100 -389.37551 -389.37551 -0.0012547823 -0.0012045046 -0.0012455547 -0.0013142875 -389.37551 0 70155 -389.37551 -389.37551 2.8592689e-06 3.8983843e-06 -5.0377687e-06 9.7171913e-06 -389.37551 0 Loop time of 0.273736 on 1 procs for 453 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 = -389.37551139 -389.375513144 -389.375513144 Force two-norm initial, final = 0.0176585 1.42984e-08 Force max component initial, final = 0.0139189 1.15472e-08 Final line search alpha, max atom move = 1 1.15472e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23925 | 0.23925 | 0.23925 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081522 | 0.0081522 | 0.0081522 | 0.0 | 2.98 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.13 Other | | 0.02593 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70155 -389.37336 -389.37336 1.7730706 14.910437 -10.595752 1.004527 -389.37336 0 70200 -389.37336 -389.37336 0.030290179 0.031868515 0.037335158 0.021666863 -389.37336 0 70300 -389.37336 -389.37336 0.00044984267 0.0019021274 -0.0022708859 0.0017182866 -389.37336 0 70400 -389.37336 -389.37336 6.5280966e-05 0.0001301473 3.4048264e-05 3.1647338e-05 -389.37336 0 70449 -389.37336 -389.37336 -2.6866e-05 7.2010506e-05 -0.00018749859 3.4890087e-05 -389.37336 0 Loop time of 0.175204 on 1 procs for 294 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 = -389.373355091 -389.373356991 -389.373356991 Force two-norm initial, final = 0.0221272 2.68848e-07 Force max component initial, final = 0.0177185 2.22814e-07 Final line search alpha, max atom move = 1 2.22814e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15251 | 0.15251 | 0.15251 | 0.0 | 87.04 Neigh | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.36 Comm | 0.00524 | 0.00524 | 0.00524 | 0.0 | 2.99 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.12 Other | | 0.01655 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 70449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70449 -389.37143 -389.37143 4.872259 21.496206 -9.516077 2.6366476 -389.37143 0 70500 -389.37143 -389.37143 0.062268586 0.057317383 0.073017968 0.056470407 -389.37143 0 70600 -389.37143 -389.37143 0.00014177501 0.0018559087 -0.00053735557 -0.00089322812 -389.37143 0 70700 -389.37143 -389.37143 0.00020503917 -0.00013088144 0.00025428226 0.00049171668 -389.37143 0 70800 -389.37143 -389.37143 1.7035019e-07 2.7254358e-08 4.5197362e-07 3.1822592e-08 -389.37143 0 70900 -389.37143 -389.37143 -4.0698884e-08 -3.7866197e-08 -3.7250096e-08 -4.6980359e-08 -389.37143 0 70962 -389.37143 -389.37143 1.0206245e-08 8.0878159e-09 9.8061665e-09 1.2724753e-08 -389.37143 0 Loop time of 0.311896 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371431619 -389.37143381 -389.37143381 Force two-norm initial, final = 0.0284088 2.18832e-11 Force max component initial, final = 0.0255446 1.51213e-11 Final line search alpha, max atom move = 1 1.51213e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27229 | 0.27229 | 0.27229 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009228 | 0.009228 | 0.009228 | 0.0 | 2.96 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.14 Other | | 0.02985 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 70962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70962 -389.36977 -389.36977 8.0582858 28.332792 -8.3016643 4.1437296 -389.36977 0 71000 -389.36977 -389.36977 0.14302017 0.43715264 0.099303982 -0.10739612 -389.36977 0 71100 -389.36977 -389.36977 0.014841251 0.010969248 0.011507155 0.022047351 -389.36977 0 71167 -389.36977 -389.36977 -0.0060174986 -0.0043378266 -0.0076020942 -0.006112575 -389.36977 0 Loop time of 0.123259 on 1 procs for 205 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 = -389.369771794 -389.369774389 -389.369774389 Force two-norm initial, final = 0.0356885 1.90128e-05 Force max component initial, final = 0.0336689 9.03417e-06 Final line search alpha, max atom move = 1 9.03417e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10775 | 0.10775 | 0.10775 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036383 | 0.0036383 | 0.0036383 | 0.0 | 2.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.11 Other | | 0.0117 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 71167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71167 -389.36841 -389.36841 11.745442 35.884858 -6.7236985 6.0751674 -389.36841 0 71200 -389.36841 -389.36841 -0.1635911 -0.12896662 -0.0044866957 -0.35732 -389.36841 0 71300 -389.36841 -389.36841 0.10612746 0.0039905396 0.018885113 0.29550674 -389.36841 0 71400 -389.36841 -389.36841 0.0954679 0.096338997 0.087754609 0.1023101 -389.36841 0 71500 -389.36841 -389.36841 0.042130072 0.059503616 0.043366737 0.023519862 -389.36841 0 71600 -389.36841 -389.36841 0.0009445433 0.0030081318 0.00058887956 -0.00076338149 -389.36841 0 71657 -389.36841 -389.36841 -6.2214492e-06 -1.6057818e-05 -7.9201863e-06 5.3136566e-06 -389.36841 0 Loop time of 0.297004 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368405007 -389.368408177 -389.368408177 Force two-norm initial, final = 0.0442194 9.18675e-08 Force max component initial, final = 0.0426438 1.90818e-08 Final line search alpha, max atom move = 1 1.90818e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25915 | 0.25915 | 0.25915 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090909 | 0.0090909 | 0.0090909 | 0.0 | 3.06 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.13 Other | | 0.02828 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 71657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71657 -389.36735 -389.36735 16.129696 44.504942 -4.7577187 8.6418634 -389.36735 0 71700 -389.36736 -389.36736 0.12618951 0.16550435 0.18177369 0.031290506 -389.36736 0 71800 -389.36736 -389.36736 0.084180767 0.11737405 0.24513503 -0.10996678 -389.36736 0 71900 -389.36736 -389.36736 0.11716345 0.0074992781 0.19754617 0.14644489 -389.36736 0 72000 -389.36736 -389.36736 0.037295721 0.014971328 0.018170227 0.078745606 -389.36736 0 72100 -389.36736 -389.36736 9.3280762e-06 4.1806434e-05 2.9973695e-05 -4.37959e-05 -389.36736 0 72200 -389.36736 -389.36736 1.9748613e-06 9.2933389e-07 3.8583204e-06 1.1369295e-06 -389.36736 0 72300 -389.36736 -389.36736 -1.5917471e-08 -5.6583471e-09 -8.6868646e-09 -3.34072e-08 -389.36736 0 72400 -389.36736 -389.36736 8.252791e-09 -1.1884149e-08 4.228168e-08 -5.6391576e-09 -389.36736 0 72454 -389.36736 -389.36736 -9.7593964e-09 -1.465046e-08 -1.3553321e-08 -1.074408e-09 -389.36736 0 Loop time of 0.480862 on 1 procs for 797 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 = -389.36735178 -389.36735585 -389.36735585 Force two-norm initial, final = 0.0544046 2.53534e-11 Force max component initial, final = 0.0528883 1.74096e-11 Final line search alpha, max atom move = 1 1.74096e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41887 | 0.41887 | 0.41887 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.11 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.0463 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72454 -389.36663 -389.36663 20.657705 53.463913 -2.8400009 11.349203 -389.36663 0 72500 -389.36663 -389.36663 -0.0024944554 -0.025908459 -0.056768188 0.075193281 -389.36663 0 72600 -389.36663 -389.36663 0.057787079 0.17969876 -0.0089776611 0.0026401349 -389.36663 0 72700 -389.36663 -389.36663 0.11394342 0.11072829 0.18531655 0.045785407 -389.36663 0 72800 -389.36663 -389.36663 0.10887975 0.19054983 0.088688946 0.047400464 -389.36663 0 72900 -389.36663 -389.36663 -0.037767796 -0.037937952 -0.038913177 -0.036452259 -389.36663 0 73000 -389.36663 -389.36663 -0.0015656592 -0.0015029931 -0.0016565662 -0.0015374182 -389.36663 0 73019 -389.36663 -389.36663 0.00017598296 -0.00098382274 -0.0024441307 0.0039559023 -389.36663 0 Loop time of 0.340047 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366628308 -389.366633559 -389.366633559 Force two-norm initial, final = 0.0652779 5.72802e-06 Force max component initial, final = 0.0635361 4.70131e-06 Final line search alpha, max atom move = 1 4.70131e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29669 | 0.29669 | 0.29669 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 3.00 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.12 Other | | 0.03265 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 73019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73019 -389.36625 -389.36625 25.232941 62.52757 -0.87710795 14.048361 -389.36625 0 73100 -389.36626 -389.36626 0.40519584 1.1844079 -0.3142866 0.34546624 -389.36626 0 73200 -389.36626 -389.36626 0.14173808 0.12941912 -0.020906971 0.3167021 -389.36626 0 73300 -389.36626 -389.36626 0.12768545 0.003280862 0.2146766 0.16509889 -389.36626 0 73400 -389.36626 -389.36626 0.0044078112 0.01613611 0.0037157605 -0.0066284369 -389.36626 0 73443 -389.36626 -389.36626 -0.00077219392 0.00092732543 -0.024437898 0.021193991 -389.36626 0 Loop time of 0.255533 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366251857 -389.366258523 -389.366258523 Force two-norm initial, final = 0.0764174 3.86415e-05 Force max component initial, final = 0.0743093 2.90445e-05 Final line search alpha, max atom move = 1 2.90445e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22252 | 0.22252 | 0.22252 | 0.0 | 87.08 Neigh | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.24 Comm | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 3.02 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.03 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.13 Other | | 0.02428 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 73443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73443 -389.36622 -389.36622 14.265586 36.452883 -1.9963164 8.3401918 -389.36622 0 73500 -389.36622 -389.36622 -0.019741652 -0.0012827941 -0.021700341 -0.036241821 -389.36622 0 73600 -389.36622 -389.36622 -0.0053480881 -0.0046831074 -0.0052735453 -0.0060876116 -389.36622 0 73700 -389.36622 -389.36622 -4.8556476e-05 4.8156638e-06 -0.00015494658 4.4614898e-06 -389.36622 0 73800 -389.36622 -389.36622 -7.0824281e-07 -4.6587112e-05 0.00011599013 -7.1527744e-05 -389.36622 0 73900 -389.36622 -389.36622 3.9318015e-07 4.058854e-07 3.9486949e-07 3.7878556e-07 -389.36622 0 74000 -389.36622 -389.36622 8.1436886e-09 -4.762904e-09 4.2780413e-09 2.4915928e-08 -389.36622 0 74019 -389.36622 -389.36622 4.4184832e-09 6.7964501e-09 3.2076201e-09 3.2513793e-09 -389.36622 0 Loop time of 0.34402 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366215159 -389.366218309 -389.366218309 Force two-norm initial, final = 0.0447483 1.02935e-11 Force max component initial, final = 0.0433229 8.07714e-12 Final line search alpha, max atom move = 1 8.07714e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29941 | 0.29941 | 0.29941 | 0.0 | 87.03 Neigh | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.19 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.01 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.13 Other | | 0.03304 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 74019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74019 -389.36622 -389.36622 -10.704685 -21.059121 -6.0602875 -4.9946464 -389.36622 0 74100 -389.36622 -389.36622 -0.0074020983 -0.0048293607 0.00018401432 -0.017560949 -389.36622 0 74122 -389.36622 -389.36622 0.015396555 0.022045336 0.022326594 0.0018177354 -389.36622 0 Loop time of 0.0612671 on 1 procs for 103 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366220635 -389.366222841 -389.366222841 Force two-norm initial, final = 0.0270879 4.11681e-05 Force max component initial, final = 0.0250284 2.65343e-05 Final line search alpha, max atom move = 1 2.65343e-05 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053495 | 0.053495 | 0.053495 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 3.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.11 Other | | 0.005776 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 74122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74122 -389.36619 -389.36619 -8.5342456 -17.133808 -4.8450247 -3.6239039 -389.36619 0 74200 -389.36619 -389.36619 0.0086016733 0.010743991 0.0084791517 0.0065818771 -389.36619 0 74300 -389.36619 -389.36619 0.0077289245 0.0089734279 0.0061853984 0.008027947 -389.36619 0 74400 -389.36619 -389.36619 0.0035853218 0.0047524604 0.0021634333 0.0038400717 -389.36619 0 74415 -389.36619 -389.36619 -0.0026350785 -0.0015800986 -0.0044862248 -0.0018389123 -389.36619 0 Loop time of 0.176032 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 = -389.366192198 -389.366194168 -389.366194168 Force two-norm initial, final = 0.022017 6.18549e-06 Force max component initial, final = 0.020363 5.33167e-06 Final line search alpha, max atom move = 1 5.33167e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1537 | 0.1537 | 0.1537 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052228 | 0.0052228 | 0.0052228 | 0.0 | 2.97 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.13 Other | | 0.01683 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 74415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74415 -389.36613 -389.36613 -6.4154187 -13.258229 -3.6913904 -2.2966366 -389.36613 0 74500 -389.36613 -389.36613 0.0088019477 -0.10194856 0.097168103 0.0311863 -389.36613 0 74600 -389.36613 -389.36613 0.0071193023 0.0055513251 0.0087923574 0.0070142244 -389.36613 0 74691 -389.36613 -389.36613 -0.00017209967 -0.00020125 -0.00017148356 -0.00014356544 -389.36613 0 Loop time of 0.169268 on 1 procs for 276 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 = -389.366128636 -389.366130499 -389.366130499 Force two-norm initial, final = 0.0170878 5.84103e-07 Force max component initial, final = 0.0157568 2.39178e-07 Final line search alpha, max atom move = 1 2.39178e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14713 | 0.14713 | 0.14713 | 0.0 | 86.92 Neigh | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.37 Comm | 0.0051484 | 0.0051484 | 0.0051484 | 0.0 | 3.04 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.02 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.12 Other | | 0.01613 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 74691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74691 -389.36603 -389.36603 -4.2905796 -9.3607356 -2.5163999 -0.9946034 -389.36603 0 74700 -389.36603 -389.36603 1.1595078 -0.96211293 4.7884313 -0.34779484 -389.36603 0 74800 -389.36603 -389.36603 0.059925405 0.095769208 0.04388988 0.040117126 -389.36603 0 74900 -389.36603 -389.36603 -0.08985382 -0.077061542 -0.085171474 -0.10732844 -389.36603 0 75000 -389.36603 -389.36603 0.026012024 0.0025236547 0.035811541 0.039700876 -389.36603 0 75020 -389.36603 -389.36603 -0.011037302 -0.029097357 -0.0015356765 -0.0024788731 -389.36603 0 Loop time of 0.198337 on 1 procs for 329 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 = -389.366028826 -389.366030613 -389.366030613 Force two-norm initial, final = 0.0122542 4.49264e-05 Force max component initial, final = 0.0111247 3.45808e-05 Final line search alpha, max atom move = 1 3.45808e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17246 | 0.17246 | 0.17246 | 0.0 | 86.95 Neigh | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.31 Comm | 0.0059879 | 0.0059879 | 0.0059879 | 0.0 | 3.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.11 Other | | 0.01898 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 75020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75020 -389.36589 -389.36589 -2.1885364 -5.495446 -1.3536289 0.28346576 -389.36589 0 75100 -389.36589 -389.36589 0.031524733 0.034334787 0.0055764308 0.054662981 -389.36589 0 75200 -389.36589 -389.36589 0.020190934 0.015054593 0.027226019 0.018292191 -389.36589 0 75300 -389.36589 -389.36589 0.033908244 0.0084027334 0.064065601 0.029256397 -389.36589 0 75400 -389.36589 -389.36589 -0.00060975751 0.0043279927 -0.0025826962 -0.003574569 -389.36589 0 75500 -389.36589 -389.36589 6.9455721e-05 0.00021911289 8.1478684e-06 -1.8893599e-05 -389.36589 0 75600 -389.36589 -389.36589 1.1581051e-08 -1.9346433e-07 2.7515818e-07 -4.6950699e-08 -389.36589 0 75688 -389.36589 -389.36589 1.2007144e-08 1.3348239e-08 1.1926885e-08 1.0746309e-08 -389.36589 0 Loop time of 0.408891 on 1 procs for 668 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 = -389.365891902 -389.365893606 -389.365893606 Force two-norm initial, final = 0.00779664 3.15074e-11 Force max component initial, final = 0.00653101 1.58636e-11 Final line search alpha, max atom move = 1 1.58636e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35544 | 0.35544 | 0.35544 | 0.0 | 86.93 Neigh | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.29 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.03 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.03921 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14307 ave 14307 max 14307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14307 Ave neighs/atom = 123.336 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 : 75688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75688 -389.36572 -389.36572 -0.06899516 -1.5729994 -0.19146848 1.5574824 -389.36572 0 75700 -389.36572 -389.36572 -0.053036814 -0.16814424 -0.0028405204 0.011874317 -389.36572 0 75800 -389.36572 -389.36572 -0.021537233 -0.016519028 -0.022969378 -0.025123293 -389.36572 0 75900 -389.36572 -389.36572 -0.023539817 -0.031938157 -0.026320357 -0.012360938 -389.36572 0 75978 -389.36572 -389.36572 -0.023225994 -0.038751462 -0.019836685 -0.011089834 -389.36572 0 Loop time of 0.182462 on 1 procs for 290 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 = -389.365717323 -389.365719018 -389.365719018 Force two-norm initial, final = 0.00471873 8.33676e-05 Force max component initial, final = 0.00186941 4.60536e-05 Final line search alpha, max atom move = 1 4.60536e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15866 | 0.15866 | 0.15866 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005635 | 0.005635 | 0.005635 | 0.0 | 3.09 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.12 Other | | 0.01789 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 75978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75978 -389.36551 -389.36551 -0.60380945 2.1182147 -1.1154185 -2.8142246 -389.36551 0 76000 -389.36551 -389.36551 0.80673828 0.37841598 1.897722 0.14407689 -389.36551 0 76100 -389.36551 -389.36551 0.052270802 0.13695996 0.073123037 -0.053270586 -389.36551 0 76200 -389.36551 -389.36551 0.035842049 0.011157251 0.033197755 0.063171141 -389.36551 0 76300 -389.36551 -389.36551 0.029476565 0.038518615 0.033264927 0.016646154 -389.36551 0 76400 -389.36551 -389.36551 -0.0044488278 -0.0045608259 -0.0047645178 -0.0040211398 -389.36551 0 76500 -389.36551 -389.36551 6.9294849e-06 5.6084419e-06 2.8955141e-05 -1.3775128e-05 -389.36551 0 76600 -389.36551 -389.36551 -1.3606511e-07 -4.4332742e-09 -2.3248517e-07 -1.7127689e-07 -389.36551 0 76700 -389.36551 -389.36551 2.5659421e-08 4.2599447e-08 2.0939006e-07 -1.7501124e-07 -389.36551 0 76800 -389.36551 -389.36551 1.3157851e-08 1.2074505e-09 3.7643866e-08 6.2223707e-10 -389.36551 0 76882 -389.36551 -389.36551 -2.1698122e-09 -2.0214531e-09 -1.4137516e-09 -3.0742318e-09 -389.36551 0 Loop time of 0.557586 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365505835 -389.365507675 -389.365507675 Force two-norm initial, final = 0.00544988 5.03515e-12 Force max component initial, final = 0.00334452 3.65355e-12 Final line search alpha, max atom move = 1 3.65355e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48558 | 0.48558 | 0.48558 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.04 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.13 Other | | 0.05422 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 76882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76882 -389.36527 -389.36527 -2.8500432 5.8076917 -3.3846878 -10.973133 -389.36527 0 76900 -389.36527 -389.36527 -0.91692607 0.48391734 -4.1556679 0.92097237 -389.36527 0 77000 -389.36527 -389.36527 0.94411791 0.60548831 0.59953642 1.627329 -389.36527 0 77100 -389.36527 -389.36527 0.0062151453 0.015490645 0.095473688 -0.092318897 -389.36527 0 77200 -389.36527 -389.36527 0.016810794 0.028625331 0.0089255594 0.012881491 -389.36527 0 77300 -389.36527 -389.36527 -0.00015874467 -0.00014569011 -0.00016931415 -0.00016122976 -389.36527 0 77400 -389.36527 -389.36527 -3.1398429e-06 -3.2781063e-06 -3.2295273e-06 -2.9118952e-06 -389.36527 0 77500 -389.36527 -389.36527 1.0746285e-07 9.3423417e-08 9.5343511e-08 1.3362161e-07 -389.36527 0 77508 -389.36527 -389.36527 -1.0712424e-07 -3.1546545e-07 1.523279e-08 -2.1140068e-08 -389.36527 0 Loop time of 0.385291 on 1 procs for 626 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 = -389.365265842 -389.365268386 -389.365268386 Force two-norm initial, final = 0.0154731 3.77742e-10 Force max component initial, final = 0.0130407 3.7489e-10 Final line search alpha, max atom move = 1 3.7489e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33544 | 0.33544 | 0.33544 | 0.0 | 87.06 Neigh | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.25 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 2.98 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.13 Other | | 0.03679 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 77508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77508 -389.365 -389.365 -0.53967271 9.7636061 -2.0667507 -9.3158735 -389.365 0 77600 -389.365 -389.365 0.092111765 0.13919619 0.11046963 0.026669477 -389.365 0 77700 -389.365 -389.365 0.0024089548 0.008525819 0.025191717 -0.026490671 -389.365 0 77800 -389.365 -389.365 0.00028407359 -0.00019163594 -3.7860331e-05 0.001081717 -389.365 0 77900 -389.365 -389.365 -3.3468702e-06 1.1549986e-05 -1.1307257e-05 -1.028334e-05 -389.365 0 78000 -389.365 -389.365 1.6862222e-08 6.5469207e-08 3.1908994e-08 -4.6791534e-08 -389.365 0 78094 -389.365 -389.365 1.052985e-08 8.4539958e-09 1.4464098e-08 8.6714555e-09 -389.365 0 Loop time of 0.358644 on 1 procs for 586 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 = -389.36500139 -389.365003782 -389.365003782 Force two-norm initial, final = 0.0163903 2.80227e-11 Force max component initial, final = 0.011603 1.71886e-11 Final line search alpha, max atom move = 1 1.71886e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31134 | 0.31134 | 0.31134 | 0.0 | 86.81 Neigh | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.52 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 3.00 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.03421 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78094 -389.36471 -389.36471 1.7710367 13.717125 -0.74818582 -7.6558287 -389.36471 0 78100 -389.36471 -389.36471 -0.60274128 -0.030659528 -0.46888463 -1.3086797 -389.36471 0 78200 -389.36471 -389.36471 -1.1945229 -1.7751418 -0.91207082 -0.89635605 -389.36471 0 78300 -389.36471 -389.36471 -0.06724432 -0.13531997 -0.15535345 0.088940463 -389.36471 0 78400 -389.36471 -389.36471 0.13452699 0.073365706 0.17800881 0.15220646 -389.36471 0 78500 -389.36471 -389.36471 -0.025496567 -0.061741766 -0.050173488 0.035425551 -389.36471 0 78593 -389.36471 -389.36471 2.8864981e-05 -0.0019317093 0.0019942725 2.4031772e-05 -389.36471 0 Loop time of 0.299988 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364711425 -389.36471374 -389.36471374 Force two-norm initial, final = 0.0188416 3.37346e-06 Force max component initial, final = 0.016301 2.36988e-06 Final line search alpha, max atom move = 1 2.36988e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26151 | 0.26151 | 0.26151 | 0.0 | 87.17 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.21 Comm | 0.0090137 | 0.0090137 | 0.0090137 | 0.0 | 3.00 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.13 Other | | 0.02837 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78593 -389.3644 -389.3644 4.0876533 17.667622 0.57666818 -5.9813304 -389.3644 0 78600 -389.3644 -389.3644 -0.10354849 -0.31031101 -0.0089980056 0.0086635361 -389.3644 0 78700 -389.3644 -389.3644 0.10896455 -0.11655146 0.36973606 0.073709049 -389.3644 0 78800 -389.3644 -389.3644 -0.12626421 -0.13873223 -0.12677071 -0.11328967 -389.3644 0 78900 -389.3644 -389.3644 0.12612049 0.15285877 0.12004814 0.10545455 -389.3644 0 79000 -389.3644 -389.3644 0.010213311 0.026212703 -0.011804149 0.016231379 -389.3644 0 79050 -389.3644 -389.3644 -8.3265127e-05 -0.0006373302 9.1895386e-05 0.00029563943 -389.3644 0 Loop time of 0.276877 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364396365 -389.364398677 -389.364398677 Force two-norm initial, final = 0.022322 1.65325e-06 Force max component initial, final = 0.0209953 7.5734e-07 Final line search alpha, max atom move = 1 7.5734e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24131 | 0.24131 | 0.24131 | 0.0 | 87.15 Neigh | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.23 Comm | 0.0081961 | 0.0081961 | 0.0081961 | 0.0 | 2.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.14 Other | | 0.02628 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79050 -389.36406 -389.36406 6.4150271 21.621561 1.9053117 -4.2817909 -389.36406 0 79100 -389.36406 -389.36406 -0.039757918 -0.078073903 -0.0029308959 -0.038268954 -389.36406 0 79200 -389.36406 -389.36406 0.0449063 0.042588574 0.052146285 0.039984042 -389.36406 0 79300 -389.36406 -389.36406 0.061448829 0.061716532 0.053798751 0.068831204 -389.36406 0 79385 -389.36406 -389.36406 -0.002590692 -0.0029162395 -0.010439248 0.005583411 -389.36406 0 Loop time of 0.206028 on 1 procs for 335 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 = -389.364057176 -389.364059562 -389.364059562 Force two-norm initial, final = 0.0264365 1.50062e-05 Force max component initial, final = 0.0256936 1.24052e-05 Final line search alpha, max atom move = 1 1.24052e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17919 | 0.17919 | 0.17919 | 0.0 | 86.97 Neigh | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.30 Comm | 0.0061319 | 0.0061319 | 0.0061319 | 0.0 | 2.98 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.13 Other | | 0.01974 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79385 -389.36382 -389.36382 -25.394262 -51.810622 -3.3825317 -20.989633 -389.36382 0 79400 -389.36383 -389.36383 7.263835 11.462438 8.0216636 2.3074036 -389.36383 0 79500 -389.36383 -389.36383 -0.28012915 -0.70569725 -0.11220362 -0.022486575 -389.36383 0 79600 -389.36383 -389.36383 -0.28240585 -0.08148667 -0.40849893 -0.35723195 -389.36383 0 79700 -389.36383 -389.36383 -0.17221668 -0.1818239 -0.062541424 -0.27228473 -389.36383 0 79800 -389.36383 -389.36383 0.16149825 0.076642921 0.23196827 0.17588357 -389.36383 0 79900 -389.36383 -389.36383 0.0032033622 0.0035051493 0.0028737123 0.0032312251 -389.36383 0 80000 -389.36383 -389.36383 -4.0875135e-06 -7.9190536e-06 -3.8872937e-06 -4.5619315e-07 -389.36383 0 80100 -389.36383 -389.36383 6.4192357e-07 -2.0489882e-06 8.7630763e-07 3.0984512e-06 -389.36383 0 80200 -389.36383 -389.36383 1.0744125e-07 3.1780887e-07 8.4679955e-09 -3.9531164e-09 -389.36383 0 80300 -389.36383 -389.36383 -5.8035193e-10 -2.1327773e-09 1.4978627e-09 -1.1061412e-09 -389.36383 0 80367 -389.36383 -389.36383 -6.7407424e-09 -1.0082462e-08 2.6833106e-09 -1.2823076e-08 -389.36383 0 Loop time of 0.598417 on 1 procs for 982 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 = -389.36382422 -389.363831119 -389.363831119 Force two-norm initial, final = 0.0667599 1.97206e-11 Force max component initial, final = 0.0615676 1.52376e-11 Final line search alpha, max atom move = 1 1.52376e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52181 | 0.52181 | 0.52181 | 0.0 | 87.20 Neigh | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 3.00 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.05712 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80367 -389.36396 -389.36396 -28.658679 -60.853359 -2.8310913 -22.291585 -389.36396 0 80400 -389.36397 -389.36397 3.5011239 6.5146053 3.5855167 0.40324975 -389.36397 0 80500 -389.36397 -389.36397 0.45596659 0.43786124 0.43113743 0.49890109 -389.36397 0 80600 -389.36397 -389.36397 0.12391986 0.1062221 0.21389917 0.051638321 -389.36397 0 80700 -389.36397 -389.36397 0.0061829653 0.0084599546 0.0061184828 0.0039704584 -389.36397 0 80800 -389.36397 -389.36397 -0.0030429678 -0.0034947067 -0.0032423254 -0.0023918713 -389.36397 0 80871 -389.36397 -389.36397 2.367123e-05 5.8160117e-05 -3.509194e-05 4.7945514e-05 -389.36397 0 Loop time of 0.318101 on 1 procs for 504 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 = -389.363959361 -389.363967677 -389.363967677 Force two-norm initial, final = 0.0773139 9.90873e-08 Force max component initial, final = 0.0723098 6.91104e-08 Final line search alpha, max atom move = 1 6.91104e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27498 | 0.27498 | 0.27498 | 0.0 | 86.44 Neigh | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.78 Comm | 0.0097282 | 0.0097282 | 0.0097282 | 0.0 | 3.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.12 Other | | 0.03042 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 80871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80871 -389.36445 -389.36445 -23.894459 -51.696824 -0.72803481 -19.258518 -389.36445 0 80900 -389.36446 -389.36446 1.2286564 1.2664145 1.2250031 1.1945516 -389.36446 0 81000 -389.36446 -389.36446 0.01780033 0.044274627 0.0040828496 0.0050435143 -389.36446 0 81100 -389.36446 -389.36446 -0.0072059817 -0.040458036 -0.021846554 0.040686645 -389.36446 0 81200 -389.36446 -389.36446 0.0010442192 0.0011339393 0.0011252536 0.00087346475 -389.36446 0 81300 -389.36446 -389.36446 0.00020711665 0.00023493352 0.00035304218 3.3374245e-05 -389.36446 0 81400 -389.36446 -389.36446 1.9195998e-08 1.4852184e-08 2.4793509e-08 1.7942303e-08 -389.36446 0 81448 -389.36446 -389.36446 2.304851e-08 1.9161597e-08 2.5901024e-08 2.408291e-08 -389.36446 0 Loop time of 0.352254 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 = -389.364450171 -389.364456634 -389.364456634 Force two-norm initial, final = 0.0657672 6.02891e-11 Force max component initial, final = 0.0614262 3.07732e-11 Final line search alpha, max atom move = 1 3.07732e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30701 | 0.30701 | 0.30701 | 0.0 | 87.16 Neigh | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.19 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 3.01 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.15 Other | | 0.03333 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 81448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81448 -389.36527 -389.36527 -19.187704 -42.654775 1.3169067 -16.225245 -389.36527 0 81500 -389.36528 -389.36528 0.21144497 0.59331322 1.112141 -1.0711193 -389.36528 0 81600 -389.36528 -389.36528 -0.19911855 -0.25111504 -0.19788112 -0.1483595 -389.36528 0 81700 -389.36528 -389.36528 0.0010123927 -0.0014952011 0.033961788 -0.029429409 -389.36528 0 81743 -389.36528 -389.36528 6.5894595e-06 0.00029308511 -0.00017386358 -9.9453151e-05 -389.36528 0 Loop time of 0.180866 on 1 procs for 295 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 = -389.365274356 -389.365279263 -389.365279263 Force two-norm initial, final = 0.0544375 1.72629e-06 Force max component initial, final = 0.0506802 3.90985e-07 Final line search alpha, max atom move = 1 3.90985e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1585 | 0.1585 | 0.1585 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052154 | 0.0052154 | 0.0052154 | 0.0 | 2.88 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.12 Other | | 0.01689 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 81743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81743 -389.36641 -389.36641 -14.664601 -33.996517 3.3918378 -13.389123 -389.36641 0 81800 -389.36642 -389.36642 0.54458045 1.9640209 -2.3631555 2.032876 -389.36642 0 81900 -389.36642 -389.36642 -0.58019391 -0.54878343 0.27619954 -1.4679978 -389.36642 0 82000 -389.36642 -389.36642 0.14758555 0.045304442 0.24090132 0.1565509 -389.36642 0 82100 -389.36642 -389.36642 -0.0045152782 -0.018553913 -0.0035263871 0.0085344652 -389.36642 0 82104 -389.36642 -389.36642 -0.0017140437 0.018914809 -0.019917905 -0.0041390359 -389.36642 0 Loop time of 0.214887 on 1 procs for 361 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 = -389.366414335 -389.36641804 -389.36641804 Force two-norm initial, final = 0.0437764 4.95843e-05 Force max component initial, final = 0.0403914 2.36631e-05 Final line search alpha, max atom move = 1 2.36631e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18815 | 0.18815 | 0.18815 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006355 | 0.006355 | 0.006355 | 0.0 | 2.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.12 Other | | 0.02004 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 82104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82104 -389.36785 -389.36785 -10.821474 -26.345968 5.0388348 -11.157288 -389.36785 0 82200 -389.36785 -389.36785 -0.071088171 0.11635574 -0.27146089 -0.058159363 -389.36785 0 82300 -389.36785 -389.36785 -0.10717608 -0.22713647 0.27648027 -0.37087203 -389.36785 0 82400 -389.36785 -389.36785 -0.029406651 -0.066761919 -0.018695455 -0.0027625792 -389.36785 0 82500 -389.36785 -389.36785 0.00028878323 0.0042060487 -0.011420932 0.0080812329 -389.36785 0 82600 -389.36785 -389.36785 1.6470715e-05 2.7420741e-05 1.7048374e-05 4.9430311e-06 -389.36785 0 82656 -389.36785 -389.36785 3.873436e-05 0.00010210585 5.8237814e-06 8.2734478e-06 -389.36785 0 Loop time of 0.330113 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 = -389.367847305 -389.367850192 -389.367850192 Force two-norm initial, final = 0.0346954 1.23787e-07 Force max component initial, final = 0.0313007 1.21309e-07 Final line search alpha, max atom move = 1 1.21309e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28901 | 0.28901 | 0.28901 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009675 | 0.009675 | 0.009675 | 0.0 | 2.93 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.13 Other | | 0.0309 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 82656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82656 -389.36954 -389.36954 -7.4482956 -19.446704 6.3799023 -9.2780854 -389.36954 0 82700 -389.36954 -389.36954 0.012625453 -0.3205912 -0.43720717 0.79567473 -389.36954 0 82800 -389.36954 -389.36954 0.37800419 0.71603827 0.48661069 -0.068636403 -389.36954 0 82900 -389.36955 -389.36955 0.020324403 -0.010552038 -0.13759823 0.20912348 -389.36955 0 83000 -389.36955 -389.36955 -0.22438924 -0.1389642 -0.15452775 -0.37967578 -389.36955 0 83100 -389.36955 -389.36955 -0.0042930065 -0.0045526979 -0.0054395442 -0.0028867775 -389.36955 0 83105 -389.36955 -389.36955 3.361883e-05 0.00080426649 -0.00065148599 -5.1924009e-05 -389.36955 0 Loop time of 0.270045 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 = -389.369542705 -389.369545083 -389.369545083 Force two-norm initial, final = 0.0268917 4.68586e-06 Force max component initial, final = 0.0231034 1.16144e-06 Final line search alpha, max atom move = 1 1.16144e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23646 | 0.23646 | 0.23646 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079174 | 0.0079174 | 0.0079174 | 0.0 | 2.93 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.04 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.13 Other | | 0.02522 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 83105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83105 -389.37147 -389.37147 -4.2187055 -12.810606 7.5773836 -7.4228942 -389.37147 0 83200 -389.37147 -389.37147 1.0045029 0.72637056 0.81107753 1.4760606 -389.37147 0 83300 -389.37147 -389.37147 0.011256381 0.011604281 0.011974055 0.010190807 -389.37147 0 83400 -389.37147 -389.37147 -0.00014118073 -0.00025371938 4.063829e-06 -0.00017388664 -389.37147 0 83460 -389.37147 -389.37147 -2.5548353e-09 -1.8902169e-06 2.0194831e-06 -1.3693066e-07 -389.37147 0 Loop time of 0.226625 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.371469357 -389.371471324 -389.371471324 Force two-norm initial, final = 0.019981 3.1101e-08 Force max component initial, final = 0.0152191 6.20212e-09 Final line search alpha, max atom move = 0.5 3.10106e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19778 | 0.19778 | 0.19778 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067384 | 0.0067384 | 0.0067384 | 0.0 | 2.97 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.13 Other | | 0.02176 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 83460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83460 -389.3736 -389.3736 -1.068212 -6.4069167 8.7385758 -5.536295 -389.3736 0 83500 -389.3736 -389.3736 3.5924929 3.3891334 4.6998127 2.6885326 -389.3736 0 83600 -389.3736 -389.3736 -0.0054395268 0.11298562 0.059881934 -0.18918614 -389.3736 0 83700 -389.3736 -389.3736 -0.033400756 -0.10023406 0.057046997 -0.057015209 -389.3736 0 83790 -389.3736 -389.3736 -0.0031413016 -0.0029903193 -0.0036096783 -0.0028239072 -389.3736 0 Loop time of 0.203525 on 1 procs for 330 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373596573 -389.373598237 -389.373598237 Force two-norm initial, final = 0.0147145 6.50483e-06 Force max component initial, final = 0.0103813 4.28813e-06 Final line search alpha, max atom move = 1 4.28813e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17805 | 0.17805 | 0.17805 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060041 | 0.0060041 | 0.0060041 | 0.0 | 2.95 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.12 Other | | 0.01918 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 83790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83790 -389.37589 -389.37589 2.1311837 -0.13157127 10.043389 -3.5182672 -389.37589 0 83800 -389.3759 -389.3759 1.2339669 1.2019623 1.6094824 0.89045587 -389.3759 0 83900 -389.3759 -389.3759 0.056372951 -0.20780962 0.41547066 -0.038542187 -389.3759 0 84000 -389.3759 -389.3759 0.065465036 0.082912083 0.2600814 -0.14659837 -389.3759 0 84100 -389.3759 -389.3759 0.06495061 -0.016409357 0.30648296 -0.095221777 -389.3759 0 84200 -389.3759 -389.3759 -0.016211588 -0.022810649 -0.0082011703 -0.017622943 -389.3759 0 84271 -389.3759 -389.3759 0.0024464968 0.014452146 -0.01210933 0.0049966749 -389.3759 0 Loop time of 0.312624 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375894335 -389.375895814 -389.375895814 Force two-norm initial, final = 0.0129068 2.34862e-05 Force max component initial, final = 0.0119313 1.71687e-05 Final line search alpha, max atom move = 1 1.71687e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27438 | 0.27438 | 0.27438 | 0.0 | 87.77 Neigh | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.20 Comm | 0.008745 | 0.008745 | 0.008745 | 0.0 | 2.80 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.12 Other | | 0.02844 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 84271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84271 -389.37833 -389.37833 4.8744503 5.6307316 10.8053 -1.8126803 -389.37833 0 84300 -389.37833 -389.37833 0.34886872 -0.76198666 0.82386822 0.9847246 -389.37833 0 84400 -389.37833 -389.37833 -0.18955122 -0.0068701294 -0.29572211 -0.26606143 -389.37833 0 84500 -389.37833 -389.37833 -0.031907208 0.09641656 -0.11057724 -0.081560948 -389.37833 0 84600 -389.37833 -389.37833 -0.012999167 0.1307194 -0.10580821 -0.063908685 -389.37833 0 84700 -389.37833 -389.37833 -0.0011407309 -0.0011936315 -0.0011965356 -0.0010320257 -389.37833 0 84800 -389.37833 -389.37833 -7.4512039e-06 8.6011936e-05 -5.7140941e-05 -5.1224607e-05 -389.37833 0 84815 -389.37833 -389.37833 3.7134221e-05 5.2932845e-05 4.9128891e-05 9.3409267e-06 -389.37833 0 Loop time of 0.327497 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378333295 -389.378334716 -389.378334716 Force two-norm initial, final = 0.0148564 8.85355e-08 Force max component initial, final = 0.0128363 6.28819e-08 Final line search alpha, max atom move = 1 6.28819e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28602 | 0.28602 | 0.28602 | 0.0 | 87.34 Neigh | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.19 Comm | 0.0097179 | 0.0097179 | 0.0097179 | 0.0 | 2.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.03064 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 84815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84815 -389.38089 -389.38089 6.9093071 10.627904 10.696843 -0.59682559 -389.38089 0 84900 -389.38089 -389.38089 -0.039316361 -0.036965689 -0.046611948 -0.034371447 -389.38089 0 85000 -389.38089 -389.38089 0.00015520115 -3.8584291e-05 -0.00021030036 0.00071448812 -389.38089 0 85100 -389.38089 -389.38089 -0.00051697216 -0.00053981271 -0.00055637167 -0.00045473212 -389.38089 0 85200 -389.38089 -389.38089 -2.213358e-06 -2.2621029e-06 -2.5796239e-06 -1.7983473e-06 -389.38089 0 85300 -389.38089 -389.38089 4.4578877e-10 1.0845295e-10 1.1377586e-09 9.1154796e-11 -389.38089 0 85314 -389.38089 -389.38089 1.4440124e-09 2.9587751e-09 1.6798744e-09 -3.0661212e-10 -389.38089 0 Loop time of 0.303873 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380889664 -389.380891098 -389.380891098 Force two-norm initial, final = 0.0181137 1.04508e-11 Force max component initial, final = 0.0127074 3.51487e-12 Final line search alpha, max atom move = 1 3.51487e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26543 | 0.26543 | 0.26543 | 0.0 | 87.35 Neigh | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.20 Comm | 0.0088687 | 0.0088687 | 0.0088687 | 0.0 | 2.92 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.12 Other | | 0.02851 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 85314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85314 -389.38354 -389.38354 8.4501681 15.098411 9.9499837 0.30210984 -389.38354 0 85400 -389.38355 -389.38355 -0.10013591 0.082266032 -0.16042966 -0.22224409 -389.38355 0 85500 -389.38355 -389.38355 0.023755476 -0.10617798 0.21068197 -0.033237558 -389.38355 0 85558 -389.38355 -389.38355 0.0066227355 0.0050736024 0.0084739401 0.0063206639 -389.38355 0 Loop time of 0.150064 on 1 procs for 244 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 = -389.383544066 -389.383545556 -389.383545556 Force two-norm initial, final = 0.0216454 1.90648e-05 Force max component initial, final = 0.0179363 1.00667e-05 Final line search alpha, max atom move = 1 1.00667e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1303 | 0.1303 | 0.1303 | 0.0 | 86.83 Neigh | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.83 Comm | 0.0044212 | 0.0044212 | 0.0044212 | 0.0 | 2.95 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.13 Other | | 0.01387 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 85558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85558 -389.38628 -389.38628 10.036504 19.467568 9.2786733 1.3632711 -389.38628 0 85600 -389.38628 -389.38628 0.079076208 0.10880216 0.078738335 0.049688131 -389.38628 0 85700 -389.38628 -389.38628 0.014331107 -0.01856573 -0.044552827 0.10611188 -389.38628 0 85800 -389.38628 -389.38628 0.19922758 0.18820681 0.22166208 0.18781385 -389.38628 0 85900 -389.38628 -389.38628 0.053579371 0.045308555 0.035651166 0.079778391 -389.38628 0 86000 -389.38628 -389.38628 0.0047576354 0.014627669 0.035858068 -0.036212831 -389.38628 0 86100 -389.38628 -389.38628 0.0011207627 -0.0047543562 0.0027222639 0.0053943802 -389.38628 0 86134 -389.38628 -389.38628 0.00021944779 0.00021516441 0.00031921807 0.00012396091 -389.38628 0 Loop time of 0.354753 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 = -389.386279388 -389.386280998 -389.386280998 Force two-norm initial, final = 0.0258154 8.53525e-07 Force max component initial, final = 0.0231268 3.79219e-07 Final line search alpha, max atom move = 1 3.79219e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30806 | 0.30806 | 0.30806 | 0.0 | 86.84 Neigh | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.35 Comm | 0.011442 | 0.011442 | 0.011442 | 0.0 | 3.23 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.13 Other | | 0.03344 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 86134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86134 -389.38908 -389.38908 11.51419 23.675184 8.582058 2.2853284 -389.38908 0 86200 -389.38908 -389.38908 -0.32637591 -0.54258435 -0.28988368 -0.14665969 -389.38908 0 86300 -389.38908 -389.38908 -0.12257989 -0.092268001 -0.15158233 -0.12388934 -389.38908 0 86400 -389.38908 -389.38908 -7.0267676e-05 0.0010254609 -0.0015193226 0.00028305873 -389.38908 0 86500 -389.38908 -389.38908 0.00043194988 0.00044803606 0.00043276254 0.00041505104 -389.38908 0 86527 -389.38908 -389.38908 5.0610534e-06 8.8236551e-07 -2.7630623e-05 4.1931418e-05 -389.38908 0 Loop time of 0.245857 on 1 procs for 393 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 = -389.389078171 -389.389079929 -389.389079929 Force two-norm initial, final = 0.0301719 8.66688e-08 Force max component initial, final = 0.0281253 4.98145e-08 Final line search alpha, max atom move = 1 4.98145e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21365 | 0.21365 | 0.21365 | 0.0 | 86.90 Neigh | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.51 Comm | 0.00723 | 0.00723 | 0.00723 | 0.0 | 2.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.14 Other | | 0.02331 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 86527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86527 -389.39192 -389.39192 12.956672 27.767513 7.835113 3.2673914 -389.39192 0 86600 -389.39193 -389.39193 0.0028894197 0.040838178 -0.018886727 -0.013283192 -389.39193 0 86700 -389.39193 -389.39193 -0.00050781715 0.00065730526 0.0017545916 -0.0039353483 -389.39193 0 86800 -389.39193 -389.39193 -6.7452597e-05 -0.001661677 0.00063114997 0.00082816922 -389.39193 0 86900 -389.39193 -389.39193 -0.00010893363 -0.00011416368 -0.00011538673 -9.7250489e-05 -389.39193 0 87000 -389.39193 -389.39193 -1.34035e-08 8.7973053e-07 -1.8996358e-06 9.7969474e-07 -389.39193 0 87049 -389.39193 -389.39193 -1.0918824e-08 -2.4732238e-09 -1.9654837e-08 -1.062841e-08 -389.39193 0 Loop time of 0.315536 on 1 procs for 522 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 = -389.391923186 -389.391925162 -389.391925162 Force two-norm initial, final = 0.0346217 3.67229e-11 Force max component initial, final = 0.0329871 2.33497e-11 Final line search alpha, max atom move = 1 2.33497e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27563 | 0.27563 | 0.27563 | 0.0 | 87.35 Neigh | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.19 Comm | 0.0092938 | 0.0092938 | 0.0092938 | 0.0 | 2.95 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.13 Other | | 0.02952 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 87049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87049 -389.3948 -389.3948 14.576255 31.797179 7.1393409 4.7922444 -389.3948 0 87100 -389.3948 -389.3948 0.049661591 -0.0075826974 0.12825175 0.028315718 -389.3948 0 87200 -389.3948 -389.3948 -0.00096345357 -0.0024394377 0.0017424187 -0.0021933417 -389.3948 0 87300 -389.3948 -389.3948 -3.2770477e-05 -0.00041696927 -0.0009524013 0.0012710591 -389.3948 0 87400 -389.3948 -389.3948 -2.2772429e-05 -3.4127142e-05 -9.8364798e-06 -2.4353666e-05 -389.3948 0 87500 -389.3948 -389.3948 -6.724421e-08 -6.7396467e-08 -6.9640196e-08 -6.4695968e-08 -389.3948 0 87600 -389.3948 -389.3948 1.2746042e-09 1.677013e-08 -1.9747453e-08 6.8011362e-09 -389.3948 0 87639 -389.3948 -389.3948 3.3016184e-09 -6.4429672e-09 6.1992553e-09 1.0148567e-08 -389.3948 0 Loop time of 0.358067 on 1 procs for 590 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 = -389.394798395 -389.39480073 -389.39480073 Force two-norm initial, final = 0.0392639 1.64266e-11 Force max component initial, final = 0.0377745 1.20567e-11 Final line search alpha, max atom move = 1 1.20567e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31274 | 0.31274 | 0.31274 | 0.0 | 87.34 Neigh | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.23 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 2.95 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.12 Other | | 0.0334 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 87639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87639 -389.39769 -389.39769 16.154104 35.585854 6.4236079 6.4528491 -389.39769 0 87700 -389.39769 -389.39769 0.43992183 0.47110674 0.44819989 0.40045887 -389.39769 0 87800 -389.39769 -389.39769 -0.01014783 -0.010356454 -0.007117268 -0.012969767 -389.39769 0 87900 -389.39769 -389.39769 -7.2208574e-05 9.7929632e-06 -4.6734521e-05 -0.00017968416 -389.39769 0 88000 -389.39769 -389.39769 2.4049011e-08 2.6188955e-06 -8.5207297e-07 -1.6946755e-06 -389.39769 0 88100 -389.39769 -389.39769 -5.8752726e-07 -5.4792238e-07 -7.3068414e-07 -4.8397527e-07 -389.39769 0 88129 -389.39769 -389.39769 4.4773806e-08 -1.0212133e-07 1.4267918e-07 9.3763568e-08 -389.39769 0 Loop time of 0.291919 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 = -389.39768886 -389.39769166 -389.39769166 Force two-norm initial, final = 0.0437802 2.44754e-10 Force max component initial, final = 0.0422759 1.69506e-10 Final line search alpha, max atom move = 1 1.69506e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25569 | 0.25569 | 0.25569 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085411 | 0.0085411 | 0.0085411 | 0.0 | 2.93 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.13 Other | | 0.02722 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 88129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88129 -389.40059 -389.40059 16.746028 37.079029 5.4821377 7.676918 -389.40059 0 88200 -389.40059 -389.40059 -0.11975346 0.050601944 -0.26507559 -0.14478675 -389.40059 0 88300 -389.40059 -389.40059 -0.073524575 -0.061266399 -0.089342916 -0.069964409 -389.40059 0 88400 -389.40059 -389.40059 -0.016514789 -0.016149342 -0.028392619 -0.0050024065 -389.40059 0 88500 -389.40059 -389.40059 0.00061342079 0.0035346164 -0.0018794201 0.00018506615 -389.40059 0 88552 -389.40059 -389.40059 -0.00036732728 0.0013528736 -0.0051018211 0.0026469656 -389.40059 0 Loop time of 0.253774 on 1 procs for 423 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 = -389.400585082 -389.400588228 -389.400588228 Force two-norm initial, final = 0.0456072 7.7283e-06 Force max component initial, final = 0.0440503 6.06117e-06 Final line search alpha, max atom move = 1 6.06117e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22195 | 0.22195 | 0.22195 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074091 | 0.0074091 | 0.0074091 | 0.0 | 2.92 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.12 Other | | 0.02404 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 88552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88552 -389.40349 -389.40349 16.623551 37.092593 4.3780691 8.3999901 -389.40349 0 88600 -389.40349 -389.40349 -0.021930166 0.25403094 -0.19995881 -0.11986263 -389.40349 0 88700 -389.40349 -389.40349 -0.091521207 -0.011320279 -0.1442681 -0.11897524 -389.40349 0 88800 -389.40349 -389.40349 0.073724566 -0.0070204988 0.11505995 0.11313425 -389.40349 0 88900 -389.40349 -389.40349 -0.032196556 -0.093686337 0.0025739362 -0.0054772669 -389.40349 0 89000 -389.40349 -389.40349 0.00091191855 0.0015195248 5.3576174e-05 0.0011626547 -389.40349 0 89028 -389.40349 -389.40349 0.00011300467 0.0001340456 0.00011904074 8.5927662e-05 -389.40349 0 Loop time of 0.284953 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 = -389.403487194 -389.403490527 -389.403490527 Force two-norm initial, final = 0.0456435 3.87294e-07 Force max component initial, final = 0.0440671 1.59246e-07 Final line search alpha, max atom move = 1 1.59246e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24953 | 0.24953 | 0.24953 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084574 | 0.0084574 | 0.0084574 | 0.0 | 2.97 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.14 Other | | 0.02649 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 89028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89028 -389.4064 -389.4064 16.535203 37.19012 3.2889826 9.1265062 -389.4064 0 89100 -389.4064 -389.4064 0.46658309 0.22011686 0.59198078 0.58765162 -389.4064 0 89200 -389.4064 -389.4064 -0.21546829 -0.46034744 -0.069339516 -0.11671791 -389.4064 0 89300 -389.4064 -389.4064 -0.0043936805 -0.05301703 0.027055334 0.012780655 -389.4064 0 89400 -389.4064 -389.4064 0.00014945766 -0.027368335 -0.0013689907 0.029185698 -389.4064 0 89500 -389.4064 -389.4064 -0.00016233892 -0.0026416906 -0.0010143012 0.003168975 -389.4064 0 89548 -389.4064 -389.4064 -3.3999373e-06 -2.5559526e-05 2.1797666e-05 -6.4379521e-06 -389.4064 0 Loop time of 0.312942 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 = -389.406396606 -389.406400142 -389.406400142 Force two-norm initial, final = 0.0458327 1.70953e-07 Force max component initial, final = 0.0441836 4.42929e-08 Final line search alpha, max atom move = 1 4.42929e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2739 | 0.2739 | 0.2739 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091574 | 0.0091574 | 0.0091574 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.13 Other | | 0.02939 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 89548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89548 -389.40931 -389.40931 16.262527 37.261092 2.0586126 9.4678775 -389.40931 0 89600 -389.40932 -389.40932 -0.058310948 -0.080172221 -0.050854377 -0.043906247 -389.40932 0 89700 -389.40932 -389.40932 -0.00022563068 -0.0021899604 -0.00025674013 0.0017698085 -389.40932 0 89800 -389.40932 -389.40932 -0.00015099434 0.0010681598 -0.00062784971 -0.00089329306 -389.40932 0 89900 -389.40932 -389.40932 2.965775e-05 1.2940774e-05 4.4184934e-05 3.1847543e-05 -389.40932 0 90000 -389.40932 -389.40932 1.1597697e-08 1.9699968e-09 8.7168595e-09 2.4106236e-08 -389.40932 0 90100 -389.40932 -389.40932 2.0196258e-08 1.8103039e-08 1.654364e-08 2.5942093e-08 -389.40932 0 90128 -389.40932 -389.40932 -7.4341379e-09 -5.4809975e-09 -5.5145857e-09 -1.130683e-08 -389.40932 0 Loop time of 0.356645 on 1 procs for 580 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 = -389.409314602 -389.409318248 -389.409318248 Force two-norm initial, final = 0.0459136 1.72898e-11 Force max component initial, final = 0.0442686 1.34336e-11 Final line search alpha, max atom move = 1 1.34336e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3118 | 0.3118 | 0.3118 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 2.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.03383 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 90128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90128 -389.41224 -389.41224 15.997112 37.326165 0.8327253 9.8324451 -389.41224 0 90200 -389.41225 -389.41225 0.022765867 0.017338276 0.020254476 0.030704848 -389.41225 0 90300 -389.41225 -389.41225 -0.016987028 -0.024605335 -0.016717987 -0.0096377638 -389.41225 0 90400 -389.41225 -389.41225 -2.5799106e-07 9.2677881e-06 -2.8591812e-06 -7.1825801e-06 -389.41225 0 90500 -389.41225 -389.41225 -2.9933511e-06 -3.0873225e-06 -3.023092e-06 -2.8696389e-06 -389.41225 0 90600 -389.41225 -389.41225 5.2122913e-09 2.2952646e-08 -5.4615873e-09 -1.8541849e-09 -389.41225 0 90667 -389.41225 -389.41225 -2.4732102e-09 -1.7168731e-09 -2.2841259e-09 -3.4186315e-09 -389.41225 0 Loop time of 0.325811 on 1 procs for 539 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 = -389.412241836 -389.412245605 -389.412245605 Force two-norm initial, final = 0.0460454 1.05861e-11 Force max component initial, final = 0.0443466 4.06172e-12 Final line search alpha, max atom move = 1 4.06172e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28515 | 0.28515 | 0.28515 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095713 | 0.0095713 | 0.0095713 | 0.0 | 2.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.13 Other | | 0.03056 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 90667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90667 -389.41518 -389.41518 15.877638 37.406744 -0.27837559 10.504545 -389.41518 0 90700 -389.41518 -389.41518 -0.0016032774 -0.0032089699 -0.060916522 0.05931566 -389.41518 0 90800 -389.41518 -389.41518 0.052346479 0.13871753 -0.013267288 0.031589194 -389.41518 0 90900 -389.41518 -389.41518 0.0039194548 0.004226463 0.0039145379 0.0036173635 -389.41518 0 91000 -389.41518 -389.41518 6.9632289e-05 1.4813933e-06 0.00014199288 6.5422592e-05 -389.41518 0 91100 -389.41518 -389.41518 -6.3222326e-09 -1.8671766e-08 -2.7699967e-09 2.4750652e-09 -389.41518 0 91200 -389.41518 -389.41518 -7.7539206e-09 -1.1171655e-08 -2.1147932e-09 -9.9753136e-09 -389.41518 0 91272 -389.41518 -389.41518 5.0923575e-10 -2.0067286e-09 -8.7409522e-10 4.408531e-09 -389.41518 0 Loop time of 0.371008 on 1 procs for 605 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 = -389.415179443 -389.415183434 -389.415183434 Force two-norm initial, final = 0.0463463 7.54627e-12 Force max component initial, final = 0.044443 5.2379e-12 Final line search alpha, max atom move = 1 5.2379e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32433 | 0.32433 | 0.32433 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010976 | 0.010976 | 0.010976 | 0.0 | 2.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.12 Other | | 0.03514 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91272 -389.41813 -389.41813 15.466525 36.891735 -1.3608681 10.868708 -389.41813 0 91300 -389.41813 -389.41813 2.9618212 3.2416588 2.5587371 3.0850678 -389.41813 0 91400 -389.41813 -389.41813 -0.010510681 -0.013398517 -0.00368554 -0.014447985 -389.41813 0 91401 -389.41813 -389.41813 0.028964058 0.027359636 0.030468566 0.029063971 -389.41813 0 Loop time of 0.080173 on 1 procs for 129 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418128615 -389.41813272 -389.41813272 Force two-norm initial, final = 0.0459121 6.94684e-05 Force max component initial, final = 0.0438318 3.62016e-05 Final line search alpha, max atom move = 1 3.62016e-05 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070031 | 0.070031 | 0.070031 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023847 | 0.0023847 | 0.0023847 | 0.0 | 2.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.13 Other | | 0.007622 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91401 -389.42108 -389.42108 14.203079 34.607853 -2.3093484 10.310732 -389.42108 0 91500 -389.42108 -389.42108 -0.14944361 -0.19376613 -0.10950794 -0.14505676 -389.42108 0 91600 -389.42108 -389.42108 0.0036316818 0.0040725989 0.0034276445 0.0033948022 -389.42108 0 91653 -389.42108 -389.42108 -0.0049107109 -0.0060182686 -0.0051591749 -0.003554689 -389.42108 0 Loop time of 0.157069 on 1 procs for 252 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 = -389.421080366 -389.421084269 -389.421084269 Force two-norm initial, final = 0.043187 1.11774e-05 Force max component initial, final = 0.0411189 7.15037e-06 Final line search alpha, max atom move = 1 7.15037e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13721 | 0.13721 | 0.13721 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046961 | 0.0046961 | 0.0046961 | 0.0 | 2.99 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.13 Other | | 0.01493 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91653 -389.42402 -389.42402 12.717813 31.948306 -3.2963821 9.5015147 -389.42402 0 91700 -389.42402 -389.42402 -0.78847951 -1.254067 -0.39036788 -0.7210036 -389.42402 0 91800 -389.42402 -389.42402 0.071431028 0.087185824 0.08107238 0.046034879 -389.42402 0 91895 -389.42402 -389.42402 -0.0010566247 -0.038705481 0.025831297 0.0097043093 -389.42402 0 Loop time of 0.146749 on 1 procs for 242 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 = -389.424018331 -389.424021976 -389.424021976 Force two-norm initial, final = 0.0400005 5.80883e-05 Force max component initial, final = 0.0379596 4.59871e-05 Final line search alpha, max atom move = 1 4.59871e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12816 | 0.12816 | 0.12816 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004302 | 0.004302 | 0.004302 | 0.0 | 2.93 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.13 Other | | 0.01406 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 91895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91895 -389.42693 -389.42693 11.441352 29.378083 -4.1172041 9.0631784 -389.42693 0 91900 -389.42693 -389.42693 14.648467 21.106623 10.019339 12.819439 -389.42693 0 92000 -389.42693 -389.42693 0.0045653853 0.081557229 -0.09714486 0.029283787 -389.42693 0 92100 -389.42693 -389.42693 -0.00021588193 0.0015595519 -0.00089973557 -0.0013074621 -389.42693 0 92200 -389.42693 -389.42693 5.6156151e-05 0.00027810542 -0.00010250217 -7.1347947e-06 -389.42693 0 92246 -389.42693 -389.42693 -3.1976607e-06 5.4202793e-07 -6.7762839e-06 -3.3587263e-06 -389.42693 0 Loop time of 0.217199 on 1 procs for 351 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 = -389.426926117 -389.426929618 -389.426929618 Force two-norm initial, final = 0.0370814 1.91122e-08 Force max component initial, final = 0.0349062 8.05161e-09 Final line search alpha, max atom move = 1 8.05161e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18983 | 0.18983 | 0.18983 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063782 | 0.0063782 | 0.0063782 | 0.0 | 2.94 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.13 Other | | 0.02063 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 92246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92246 -389.42979 -389.42979 10.44279 27.084227 -4.9012753 9.1454191 -389.42979 0 92300 -389.42979 -389.42979 -0.16152978 -0.09702466 -0.15856522 -0.22899946 -389.42979 0 92400 -389.42979 -389.42979 -0.15651007 -0.15280729 -0.26192851 -0.054794414 -389.42979 0 92500 -389.42979 -389.42979 -0.030777301 -0.033896888 -0.040020082 -0.018414932 -389.42979 0 92600 -389.42979 -389.42979 -0.047305455 -0.056985883 -0.0076075106 -0.077322971 -389.42979 0 92700 -389.42979 -389.42979 -0.00053011573 -0.00064699404 -0.0012930192 0.00034966604 -389.42979 0 92800 -389.42979 -389.42979 -9.0898412e-06 -1.273637e-05 -1.6867801e-05 2.3346473e-06 -389.42979 0 92900 -389.42979 -389.42979 -7.3198743e-08 -1.2638972e-07 2.3193753e-07 -3.2514404e-07 -389.42979 0 93000 -389.42979 -389.42979 -5.8931461e-10 2.3474212e-09 -2.2992687e-09 -1.8160964e-09 -389.42979 0 93069 -389.42979 -389.42979 -2.1473584e-09 -3.1336383e-09 -2.1036568e-09 -1.2047801e-09 -389.42979 0 Loop time of 0.507668 on 1 procs for 823 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 = -389.429786807 -389.429790287 -389.429790287 Force two-norm initial, final = 0.0347151 7.24513e-12 Force max component initial, final = 0.032181 3.72326e-12 Final line search alpha, max atom move = 1 3.72326e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44361 | 0.44361 | 0.44361 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 2.95 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.04829 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 93069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93069 -389.43258 -389.43258 9.8058349 25.069601 -5.5791753 9.9270788 -389.43258 0 93100 -389.43258 -389.43258 0.043258601 -0.07214973 0.20513443 -0.0032088985 -389.43258 0 93200 -389.43258 -389.43258 0.038207642 0.022313514 0.090365315 0.0019440953 -389.43258 0 93300 -389.43258 -389.43258 0.094113825 0.14255448 0.12842888 0.011358118 -389.43258 0 93400 -389.43258 -389.43258 0.069164728 0.13590204 0.088820895 -0.017228749 -389.43258 0 93500 -389.43258 -389.43258 0.00014908514 -0.0011383211 0.0011611294 0.00042444713 -389.43258 0 93531 -389.43258 -389.43258 -4.8145768e-05 0.00076391884 -0.00063956628 -0.00026878986 -389.43258 0 Loop time of 0.275707 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432580404 -389.432584006 -389.432584006 Force two-norm initial, final = 0.0329999 1.36386e-06 Force max component initial, final = 0.0297876 9.07669e-07 Final line search alpha, max atom move = 1 9.07669e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24074 | 0.24074 | 0.24074 | 0.0 | 87.32 Neigh | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.23 Comm | 0.0082798 | 0.0082798 | 0.0082798 | 0.0 | 3.00 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.12 Other | | 0.02562 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 93531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93531 -389.43529 -389.43529 9.2805389 23.081338 -6.0898242 10.850103 -389.43529 0 93600 -389.43529 -389.43529 0.76011331 1.3384768 0.51390093 0.42796217 -389.43529 0 93700 -389.43529 -389.43529 0.32768769 0.22775151 0.45011006 0.3052015 -389.43529 0 93800 -389.43529 -389.43529 0.194095 0.088509718 0.16712454 0.32665074 -389.43529 0 93900 -389.43529 -389.43529 0.003379704 0.019088588 -0.036359226 0.02740975 -389.43529 0 94000 -389.43529 -389.43529 0.00022997602 0.00047737515 -0.00026281947 0.00047537237 -389.43529 0 94100 -389.43529 -389.43529 1.134906e-05 7.1267854e-06 5.0103219e-05 -2.3182825e-05 -389.43529 0 94200 -389.43529 -389.43529 1.7438298e-07 1.8559806e-06 1.3241689e-06 -2.6570006e-06 -389.43529 0 94300 -389.43529 -389.43529 2.0901171e-09 3.7892219e-09 -2.8520345e-09 5.3331639e-09 -389.43529 0 94311 -389.43529 -389.43529 -7.8390858e-09 -9.2290512e-08 -5.4013183e-08 1.2278644e-07 -389.43529 0 Loop time of 0.477456 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435286367 -389.435290139 -389.435290139 Force two-norm initial, final = 0.0314729 1.95938e-10 Force max component initial, final = 0.0274254 1.45897e-10 Final line search alpha, max atom move = 1 1.45897e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41755 | 0.41755 | 0.41755 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013992 | 0.013992 | 0.013992 | 0.0 | 2.93 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.12 Other | | 0.04519 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 94311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94311 -389.43789 -389.43789 8.9164103 21.154038 -6.4336107 12.028803 -389.43789 0 94400 -389.43789 -389.43789 -0.11777719 -0.20524446 -0.26079047 0.11270336 -389.43789 0 94500 -389.43789 -389.43789 -0.11706612 -0.092784631 -0.30775914 0.04934541 -389.43789 0 94600 -389.43789 -389.43789 -0.22465653 -0.27323893 -0.21283497 -0.1878957 -389.43789 0 94700 -389.43789 -389.43789 -0.058155419 -0.034351163 -0.057914524 -0.082200571 -389.43789 0 94800 -389.43789 -389.43789 -0.001292871 -0.0014343795 -0.00062894042 -0.0018152931 -389.43789 0 94900 -389.43789 -389.43789 -2.1000525e-05 -9.2825513e-05 5.2060549e-05 -2.223661e-05 -389.43789 0 95000 -389.43789 -389.43789 -0.00019200961 -0.00025694046 -0.00020914329 -0.00010994509 -389.43789 0 95100 -389.43789 -389.43789 -2.6177031e-07 2.3334652e-08 -5.1660094e-07 -2.9204464e-07 -389.43789 0 95200 -389.43789 -389.43789 -1.6695374e-08 -2.1280993e-08 -1.3648019e-08 -1.5157108e-08 -389.43789 0 95279 -389.43789 -389.43789 1.2784517e-09 -1.1129514e-09 -2.434677e-10 5.191774e-09 -389.43789 0 Loop time of 0.589182 on 1 procs for 968 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 = -389.437885476 -389.437889486 -389.437889486 Force two-norm initial, final = 0.0302586 1.04501e-11 Force max component initial, final = 0.0251357 6.16899e-12 Final line search alpha, max atom move = 1 6.16899e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51512 | 0.51512 | 0.51512 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 2.97 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.05563 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 95279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95279 -389.44036 -389.44036 8.6071227 19.182738 -6.6979197 13.33655 -389.44036 0 95300 -389.44036 -389.44036 1.5907013 3.7393962 3.1341679 -2.1014601 -389.44036 0 95400 -389.44036 -389.44036 0.59388264 -0.025910345 0.89223919 0.91531908 -389.44036 0 95500 -389.44036 -389.44036 0.30151094 0.39419403 0.22355701 0.28678178 -389.44036 0 95600 -389.44036 -389.44036 0.19939427 0.24998415 0.39275967 -0.044561022 -389.44036 0 95700 -389.44036 -389.44036 0.04478895 0.044068967 0.043286187 0.047011697 -389.44036 0 95800 -389.44036 -389.44036 0.00013510273 0.00015010645 0.0010742174 -0.00081901563 -389.44036 0 95900 -389.44036 -389.44036 2.3387463e-06 3.2045649e-06 3.736855e-06 7.4818962e-08 -389.44036 0 96000 -389.44036 -389.44036 -1.1917613e-07 -2.1687086e-07 -7.0444483e-08 -7.0213048e-08 -389.44036 0 96021 -389.44036 -389.44036 4.4372971e-09 6.8066105e-09 3.8095024e-09 2.6957785e-09 -389.44036 0 Loop time of 0.447511 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 = -389.440359196 -389.440363509 -389.440363509 Force two-norm initial, final = 0.0292644 1.89484e-11 Force max component initial, final = 0.0227936 8.08778e-12 Final line search alpha, max atom move = 1 8.08778e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39132 | 0.39132 | 0.39132 | 0.0 | 87.44 Neigh | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.13 Comm | 0.013153 | 0.013153 | 0.013153 | 0.0 | 2.94 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.13 Other | | 0.04174 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 96021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96021 -389.44269 -389.44269 8.3419017 17.166291 -6.8837431 14.743157 -389.44269 0 96100 -389.44269 -389.44269 0.0061884663 0.0069985777 0.017523226 -0.0059564049 -389.44269 0 96200 -389.44269 -389.44269 0.00048578043 -0.015509284 0.046087 -0.029120375 -389.44269 0 96300 -389.44269 -389.44269 0.00088029404 0.00076492909 0.0010533317 0.00082262129 -389.44269 0 96341 -389.44269 -389.44269 -8.4695049e-05 0.00038117445 -0.00052855924 -0.00010670035 -389.44269 0 Loop time of 0.201238 on 1 procs for 320 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 = -389.442689569 -389.442694262 -389.442694262 Force two-norm initial, final = 0.0285257 8.01715e-07 Force max component initial, final = 0.0203978 6.28079e-07 Final line search alpha, max atom move = 1 6.28079e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17324 | 0.17324 | 0.17324 | 0.0 | 86.09 Neigh | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 1.18 Comm | 0.0060751 | 0.0060751 | 0.0060751 | 0.0 | 3.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.12 Other | | 0.01924 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 96341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96341 -389.44486 -389.44486 8.1370133 15.117398 -6.9831114 16.276753 -389.44486 0 96400 -389.44486 -389.44486 -0.70634208 -0.81158386 -0.87730124 -0.43014114 -389.44486 0 96500 -389.44486 -389.44486 -0.35992045 -0.32913662 -0.35070879 -0.39991593 -389.44486 0 96600 -389.44486 -389.44486 -0.16483402 -0.25265608 -0.23599707 -0.005848922 -389.44486 0 96700 -389.44486 -389.44486 -0.11077734 -0.40322706 0.28804109 -0.21714606 -389.44486 0 96800 -389.44486 -389.44486 -0.00093728106 -0.0074746353 -0.0004306245 0.0050934166 -389.44486 0 96900 -389.44486 -389.44486 1.1376626e-06 -1.4712347e-05 4.2647296e-06 1.3860605e-05 -389.44486 0 96974 -389.44486 -389.44486 -1.005012e-05 -1.0772517e-05 -1.1204194e-05 -8.1736501e-06 -389.44486 0 Loop time of 0.394802 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 = -389.444859291 -389.444864455 -389.444864455 Force two-norm initial, final = 0.0281252 2.2116e-08 Force max component initial, final = 0.019341 1.33139e-08 Final line search alpha, max atom move = 1 1.33139e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34394 | 0.34394 | 0.34394 | 0.0 | 87.12 Neigh | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.30 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.99 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.13 Other | | 0.03726 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 96974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96974 -389.44685 -389.44685 7.9691654 12.987735 -6.9972793 17.91704 -389.44685 0 97000 -389.44686 -389.44686 -3.4327568 -3.1599556 -3.6602057 -3.4781092 -389.44686 0 97100 -389.44686 -389.44686 -0.029260582 -0.05071337 -0.0069101864 -0.030158188 -389.44686 0 97200 -389.44686 -389.44686 -0.0012303963 -0.0014090064 -0.0012875246 -0.00099465778 -389.44686 0 97300 -389.44686 -389.44686 -0.00017205017 -0.00016978469 -0.00017844226 -0.00016792356 -389.44686 0 97400 -389.44686 -389.44686 3.7793131e-07 1.6720038e-06 -3.571428e-07 -1.8106711e-07 -389.44686 0 97500 -389.44686 -389.44686 7.5089856e-08 8.2925559e-08 -3.3666686e-08 1.760107e-07 -389.44686 0 97546 -389.44686 -389.44686 -4.2112341e-08 -2.4296997e-08 -4.0590779e-08 -6.1449247e-08 -389.44686 0 Loop time of 0.352538 on 1 procs for 572 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 = -389.44685174 -389.446857478 -389.446857478 Force two-norm initial, final = 0.0280663 9.29813e-11 Force max component initial, final = 0.0212904 7.30181e-11 Final line search alpha, max atom move = 1 7.30181e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30588 | 0.30588 | 0.30588 | 0.0 | 86.77 Neigh | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.51 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 3.02 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.12 Other | | 0.03373 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 97546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97546 -389.44865 -389.44865 8.2127091 11.543696 -6.8350644 19.929496 -389.44865 0 97600 -389.44866 -389.44866 -1.0454357 -0.83572915 -1.0358144 -1.2647636 -389.44866 0 97700 -389.44866 -389.44866 0.30398279 0.29442936 0.28388812 0.3336309 -389.44866 0 97800 -389.44866 -389.44866 0.36311735 0.44267996 0.51866722 0.12800486 -389.44866 0 97900 -389.44866 -389.44866 -0.038591234 -0.084704182 -0.025267937 -0.0058015831 -389.44866 0 98000 -389.44866 -389.44866 -0.00045161932 0.010164414 -0.0032131971 -0.0083060745 -389.44866 0 98063 -389.44866 -389.44866 1.502437e-05 -2.6211379e-05 6.7556534e-05 3.7279555e-06 -389.44866 0 Loop time of 0.312724 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448650616 -389.44865714 -389.44865714 Force two-norm initial, final = 0.0290508 3.83949e-07 Force max component initial, final = 0.0236821 8.71043e-08 Final line search alpha, max atom move = 1 8.71043e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27091 | 0.27091 | 0.27091 | 0.0 | 86.63 Neigh | 0.0023558 | 0.0023558 | 0.0023558 | 0.0 | 0.75 Comm | 0.0093832 | 0.0093832 | 0.0093832 | 0.0 | 3.00 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.12 Other | | 0.02961 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 98063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98063 -389.45023 -389.45023 9.3864884 11.860458 -6.3650673 22.664074 -389.45023 0 98100 -389.45024 -389.45024 0.3301958 0.31841821 0.3660632 0.306106 -389.45024 0 98200 -389.45024 -389.45024 0.0020282477 0.0050679363 -0.0049981232 0.0060149299 -389.45024 0 98300 -389.45024 -389.45024 0.0016954288 0.0015174891 0.0018053786 0.0017634188 -389.45024 0 98400 -389.45024 -389.45024 1.2624429e-05 1.8087044e-05 6.7824593e-06 1.3003783e-05 -389.45024 0 98500 -389.45024 -389.45024 -6.1330634e-09 -1.2591744e-07 1.9708738e-07 -8.9569125e-08 -389.45024 0 98600 -389.45024 -389.45024 4.1111871e-08 8.2026786e-08 2.6869226e-08 1.4439603e-08 -389.45024 0 98692 -389.45024 -389.45024 9.2974818e-10 1.5215627e-09 6.171993e-10 6.5048252e-10 -389.45024 0 Loop time of 0.385182 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450233733 -389.450241463 -389.450241463 Force two-norm initial, final = 0.0318177 3.49561e-12 Force max component initial, final = 0.026932 1.80812e-12 Final line search alpha, max atom move = 1 1.80812e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33378 | 0.33378 | 0.33378 | 0.0 | 86.66 Neigh | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 0.64 Comm | 0.011685 | 0.011685 | 0.011685 | 0.0 | 3.03 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.11 Other | | 0.03671 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 98692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98692 -389.45158 -389.45158 3.8646493 8.0739541 -7.1023615 10.622355 -389.45158 0 98700 -389.45158 -389.45158 -0.87407992 3.7366796 3.76532 -10.124239 -389.45158 0 98800 -389.45158 -389.45158 0.17882139 0.78626141 -0.45824175 0.20844451 -389.45158 0 98900 -389.45158 -389.45158 -0.042764712 0.13814914 -0.18964203 -0.076801239 -389.45158 0 99000 -389.45158 -389.45158 -0.054524503 -0.23334294 0.045480375 0.02428906 -389.45158 0 99100 -389.45158 -389.45158 0.0036809876 0.00081562431 0.01199185 -0.0017645118 -389.45158 0 99106 -389.45158 -389.45158 0.0031532084 0.0064575225 0.0027004793 0.00030162354 -389.45158 0 Loop time of 0.261053 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451580659 -389.451584853 -389.451584853 Force two-norm initial, final = 0.018298 1.08172e-05 Force max component initial, final = 0.0126229 7.67384e-06 Final line search alpha, max atom move = 1 7.67384e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22648 | 0.22648 | 0.22648 | 0.0 | 86.75 Neigh | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.47 Comm | 0.0078743 | 0.0078743 | 0.0078743 | 0.0 | 3.02 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.12 Other | | 0.02508 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 99106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99106 -389.45271 -389.45271 -9.9241998 -0.85272957 -9.3279982 -19.591872 -389.45271 0 99200 -389.45272 -389.45272 -1.7383099 -4.2248612 0.29479418 -1.2848625 -389.45272 0 99300 -389.45272 -389.45272 -0.62023625 -1.4071482 -0.012522691 -0.44103787 -389.45272 0 99400 -389.45272 -389.45272 -0.24783142 -0.10864655 -0.52719589 -0.10765183 -389.45272 0 99500 -389.45272 -389.45272 0.033438934 0.022629502 0.045519759 0.032167542 -389.45272 0 99600 -389.45272 -389.45272 0.0029063658 0.0028209531 0.0034517116 0.0024464326 -389.45272 0 99700 -389.45272 -389.45272 1.2319967e-05 1.277744e-05 1.269609e-05 1.1486372e-05 -389.45272 0 99800 -389.45272 -389.45272 1.5373149e-06 2.1819814e-06 1.5519698e-06 8.7799339e-07 -389.45272 0 99900 -389.45272 -389.45272 -6.5054896e-09 -9.4752371e-09 -2.2241031e-08 1.2199799e-08 -389.45272 0 99921 -389.45272 -389.45272 1.8806692e-09 2.5201646e-09 -3.5589181e-10 3.4777348e-09 -389.45272 0 Loop time of 0.493299 on 1 procs for 815 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 = -389.452709842 -389.45271698 -389.45271698 Force two-norm initial, final = 0.0260192 7.02079e-12 Force max component initial, final = 0.0232822 4.1329e-12 Final line search alpha, max atom move = 1 4.1329e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42849 | 0.42849 | 0.42849 | 0.0 | 86.86 Neigh | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 0.50 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 3.02 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04668 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 99921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99921 -389.45364 -389.45364 -7.6437288 0.85803524 -8.61171 -15.177512 -389.45364 0 100000 -389.45365 -389.45365 0.73644606 0.88371163 0.79068494 0.53494161 -389.45365 0 100100 -389.45365 -389.45365 -0.00096305822 -0.0049427462 -0.0020160066 0.0040695782 -389.45365 0 100200 -389.45365 -389.45365 -0.0021519358 -0.0028039277 -0.0023269632 -0.0013249166 -389.45365 0 100300 -389.45365 -389.45365 3.1915599e-08 -1.0401651e-06 1.3514484e-06 -2.1553658e-07 -389.45365 0 100400 -389.45365 -389.45365 -4.0004207e-07 1.1082233e-06 -2.1694509e-06 -1.3889861e-07 -389.45365 0 100500 -389.45365 -389.45365 1.9919111e-09 9.4183174e-09 -2.3585992e-08 2.0143408e-08 -389.45365 0 100559 -389.45365 -389.45365 -1.6041771e-09 -6.3193553e-10 -6.1764467e-09 1.9958508e-09 -389.45365 0 Loop time of 0.389882 on 1 procs for 638 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 = -389.453643904 -389.453648067 -389.453648067 Force two-norm initial, final = 0.0209231 8.66985e-12 Force max component initial, final = 0.0180357 7.33934e-12 Final line search alpha, max atom move = 1 7.33934e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34004 | 0.34004 | 0.34004 | 0.0 | 87.22 Neigh | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.16 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 3.01 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.13 Other | | 0.03689 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 100559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100559 -389.45434 -389.45434 -5.3982975 2.3272782 -7.78557 -10.736601 -389.45434 0 100600 -389.45434 -389.45434 0.57487752 0.16405412 -0.34198057 1.902559 -389.45434 0 100700 -389.45434 -389.45434 -0.047101709 0.29549238 -0.37846087 -0.058336641 -389.45434 0 100800 -389.45434 -389.45434 0.0029012684 0.0052141321 -0.0054635571 0.0089532302 -389.45434 0 100900 -389.45434 -389.45434 -0.0039709776 -0.0012012526 -0.0042150409 -0.0064966391 -389.45434 0 101000 -389.45434 -389.45434 3.532456e-07 1.3486139e-06 -6.6201008e-07 3.7313294e-07 -389.45434 0 101100 -389.45434 -389.45434 5.0763681e-09 -9.6060052e-08 2.0532168e-08 9.0756988e-08 -389.45434 0 101200 -389.45434 -389.45434 -8.0368316e-09 -1.4000841e-08 -1.2767144e-09 -8.8329396e-09 -389.45434 0 101261 -389.45434 -389.45434 4.3515796e-09 -3.3232198e-09 5.3179925e-09 1.1059966e-08 -389.45434 0 Loop time of 0.418905 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 = -389.454337047 -389.454339109 -389.454339109 Force two-norm initial, final = 0.0161074 2.37784e-11 Force max component initial, final = 0.0127581 1.31425e-11 Final line search alpha, max atom move = 1 1.31425e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36555 | 0.36555 | 0.36555 | 0.0 | 87.26 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.15 Comm | 0.01248 | 0.01248 | 0.01248 | 0.0 | 2.98 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.14 Other | | 0.03953 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 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 : 101261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101261 -389.45475 -389.45475 -3.1821868 3.5655072 -6.850869 -6.2611986 -389.45475 0 101300 -389.45475 -389.45475 0.016826746 0.85597957 -0.17639144 -0.6291079 -389.45475 0 101400 -389.45475 -389.45475 0.19522542 0.25578484 0.1865915 0.14329993 -389.45475 0 101500 -389.45475 -389.45475 -0.062266514 -0.025752726 -0.12581021 -0.035236607 -389.45475 0 101600 -389.45475 -389.45475 0.002003497 0.015002744 0.0041244676 -0.01311672 -389.45475 0 101700 -389.45475 -389.45475 7.4467675e-05 0.00010955532 -0.00028610682 0.00039995452 -389.45475 0 101800 -389.45475 -389.45475 3.711939e-07 1.8745986e-06 -1.2507028e-06 4.8968592e-07 -389.45475 0 101900 -389.45475 -389.45475 -6.0295427e-08 -3.0238591e-07 1.2841903e-06 -1.1626906e-06 -389.45475 0 102000 -389.45475 -389.45475 -5.9166956e-09 -6.1939163e-09 -5.8917156e-09 -5.6644549e-09 -389.45475 0 102001 -389.45475 -389.45475 1.7639077e-09 -2.3304138e-09 1.3175318e-08 -5.5531808e-09 -389.45475 0 Loop time of 0.449853 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 = -389.454753239 -389.454753968 -389.454753968 Force two-norm initial, final = 0.0118656 1.84561e-11 Force max component initial, final = 0.00814059 1.56555e-11 Final line search alpha, max atom move = 1 1.56555e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39211 | 0.39211 | 0.39211 | 0.0 | 87.16 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.15 Comm | 0.013438 | 0.013438 | 0.013438 | 0.0 | 2.99 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04296 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 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 : 102001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102001 -389.45486 -389.45486 -0.86426181 4.8185222 -5.7949397 -1.6163679 -389.45486 0 102100 -389.45486 -389.45486 0.00031961439 -0.0038677165 0.0010847582 0.0037418014 -389.45486 0 102200 -389.45486 -389.45486 -2.3804652e-05 -0.00033509931 0.00041984274 -0.00015615739 -389.45486 0 102300 -389.45486 -389.45486 -1.9757712e-06 -1.728585e-05 7.1235169e-06 4.2350197e-06 -389.45486 0 102400 -389.45486 -389.45486 -1.2466789e-08 2.3950569e-08 2.4972886e-08 -8.6323822e-08 -389.45486 0 102500 -389.45486 -389.45486 -4.8130455e-08 -1.9485507e-08 -3.4320708e-08 -9.058515e-08 -389.45486 0 102586 -389.45486 -389.45486 -8.7856584e-09 -1.9692926e-08 -5.9778798e-09 -6.8616983e-10 -389.45486 0 Loop time of 0.356609 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 = -389.454859545 -389.454859641 -389.454859641 Force two-norm initial, final = 0.00916391 2.58005e-11 Force max component initial, final = 0.0068858 2.33997e-11 Final line search alpha, max atom move = 1 2.33997e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31105 | 0.31105 | 0.31105 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010721 | 0.010721 | 0.010721 | 0.0 | 3.01 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.12 Other | | 0.03432 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14245 ave 14245 max 14245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14245 Ave neighs/atom = 122.802 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:02 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6516 13.350817 13.350817 8906.2532 -388.29546 0 100 -389.18716 -389.18716 -71.526652 157.53933 157.53933 -529.65862 -389.18716 0 200 -389.2599 -389.2599 -128.07113 -142.37717 -142.37717 -99.45904 -389.2599 0 300 -389.26924 -389.26924 -5.5956297 -3.9718652 -7.133643 -5.6813808 -389.26924 0 400 -389.27142 -389.27142 -188.99957 -212.40475 -133.8219 -220.77206 -389.27142 0 500 -389.2718 -389.2718 0.70236126 0.77626031 0.78484295 0.54598053 -389.2718 0 600 -389.27181 -389.27181 -2.0785471 -2.4190905 -2.7617223 -1.0548286 -389.27181 0 700 -389.27181 -389.27181 -0.80790653 -1.1853789 -0.40687642 -0.83146427 -389.27181 0 781 -389.27181 -389.27181 0.053139432 0.039610712 0.066356352 0.053451231 -389.27181 0 Loop time of 0.594052 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.295457992 -389.27180927 -389.27180927 Force two-norm initial, final = 11.5079 0.000162762 Force max component initial, final = 10.5675 7.92415e-05 Final line search alpha, max atom move = 1 7.92415e-05 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38995 | 0.38995 | 0.38995 | 0.0 | 65.64 Neigh | 0.1329 | 0.1329 | 0.1329 | 0.0 | 22.37 Comm | 0.024522 | 0.024522 | 0.024522 | 0.0 | 4.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04656 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 424 Dangerous builds = 301 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 -389.01121 -389.01121 -1763.156 -1470.4637 -1447.1444 -2371.86 -389.01121 0 800 -389.47609 -389.47609 342.2958 2119.7729 608.24009 -1701.1256 -389.47609 0 900 -389.61736 -389.61736 -490.14059 -414.03523 -432.51199 -623.87455 -389.61736 0 1000 -389.64957 -389.64957 25.124402 0.27938104 52.941105 22.15272 -389.64957 0 1100 -389.65713 -389.65713 -41.192451 13.713519 -59.329593 -77.961278 -389.65713 0 1200 -389.65778 -389.65778 -0.66034032 -4.2037002 2.8116259 -0.58894665 -389.65778 0 1300 -389.65798 -389.65798 3.2648204 -0.67104424 7.0527889 3.4127164 -389.65798 0 1400 -389.658 -389.658 -4.7203677 -1.8105239 -10.426071 -1.9245086 -389.658 0 1500 -389.65801 -389.65801 -0.21859093 0.80641932 -3.9714441 2.509252 -389.65801 0 1600 -389.65801 -389.65801 0.94662722 2.0017647 0.22340706 0.61470988 -389.65801 0 1700 -389.65801 -389.65801 0.12139479 0.14135589 0.063555587 0.15927288 -389.65801 0 1800 -389.65801 -389.65801 0.5356062 0.86175902 -0.029401859 0.77446143 -389.65801 0 1900 -389.65801 -389.65801 0.0024359304 -0.0022874432 0.03719576 -0.027600526 -389.65801 0 2000 -389.65801 -389.65801 0.0012022611 0.0015198446 -0.034188915 0.036275853 -389.65801 0 2057 -389.65801 -389.65801 -0.011427165 0.016151892 -0.007956772 -0.042476615 -389.65801 0 Loop time of 0.886987 on 1 procs for 1276 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011206427 -389.65801172 -389.65801172 Force two-norm initial, final = 3.87473 5.68349e-05 Force max component initial, final = 2.83105 5.07114e-05 Final line search alpha, max atom move = 1 5.07114e-05 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66505 | 0.66505 | 0.66505 | 0.0 | 74.98 Neigh | 0.11316 | 0.11316 | 0.11316 | 0.0 | 12.76 Comm | 0.032518 | 0.032518 | 0.032518 | 0.0 | 3.67 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07602 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 369 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 : 2057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057 -389.42805 -389.42805 -38.79965 -934.41739 -90.905662 908.92411 -389.42805 0 2100 -389.434 -389.434 3.1267893 6.9028325 -2.4268731 4.9044085 -389.434 0 2200 -389.43447 -389.43447 -3.8574884 -12.308357 5.9272597 -5.1913682 -389.43447 0 2300 -389.4345 -389.4345 0.11507759 0.00016682249 0.080735163 0.26433078 -389.4345 0 2400 -389.4345 -389.4345 -0.10917775 -0.099868062 -0.028749624 -0.19891556 -389.4345 0 2500 -389.4345 -389.4345 -0.031737633 0.12533512 -0.11769532 -0.10285269 -389.4345 0 2600 -389.4345 -389.4345 -0.18178694 -0.15040501 -0.18444077 -0.21051505 -389.4345 0 2700 -389.4345 -389.4345 -0.0211854 0.040822974 -0.061991046 -0.042388129 -389.4345 0 2800 -389.4345 -389.4345 0.012692056 0.2738327 -0.15162887 -0.08412766 -389.4345 0 2900 -389.4345 -389.4345 -0.00026106458 -0.00031260737 -0.0002033646 -0.00026722177 -389.4345 0 2988 -389.4345 -389.4345 -8.786006e-07 2.0426853e-06 -9.2044514e-07 -3.758042e-06 -389.4345 0 Loop time of 0.586972 on 1 procs for 931 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428049599 -389.434501449 -389.434501449 Force two-norm initial, final = 1.55689 4.30934e-08 Force max component initial, final = 1.10921 1.01783e-08 Final line search alpha, max atom move = 1 1.01783e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48805 | 0.48805 | 0.48805 | 0.0 | 83.15 Neigh | 0.027204 | 0.027204 | 0.027204 | 0.0 | 4.63 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 3.16 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.05236 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 2988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2988 -389.43439 -389.43439 1.1128505 -6.1219258 3.1844217 6.2760557 -389.43439 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2988 -389.43439 -389.43439 1.1128505 -6.1219258 3.1844217 6.2760557 -389.43439 0 3000 -389.43439 -389.43439 0.08388364 -0.0056170652 0.061758099 0.19550989 -389.43439 0 3100 -389.43439 -389.43439 0.050504922 0.047468749 0.048256471 0.055789546 -389.43439 0 3200 -389.43439 -389.43439 0.074187472 0.01121021 0.02550099 0.18585122 -389.43439 0 3300 -389.43439 -389.43439 0.03791502 0.049530036 0.062753721 0.0014613031 -389.43439 0 3400 -389.43439 -389.43439 0.0012267312 0.0011972161 0.0012841513 0.001198826 -389.43439 0 3500 -389.43439 -389.43439 -1.5163086e-06 4.0771465e-06 1.7042728e-06 -1.0330345e-05 -389.43439 0 3518 -389.43439 -389.43439 1.2269278e-05 1.3025287e-05 1.299393e-05 1.0788619e-05 -389.43439 0 Loop time of 0.316895 on 1 procs for 530 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 = -389.434393415 -389.434393765 -389.434393765 Force two-norm initial, final = 0.0111032 2.98188e-08 Force max component initial, final = 0.00745159 1.54652e-08 Final line search alpha, max atom move = 1 1.54652e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27657 | 0.27657 | 0.27657 | 0.0 | 87.28 Neigh | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.19 Comm | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 2.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.13 Other | | 0.0299 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3518 -389.43434 -389.43434 1.9253032 -4.5865991 3.5185952 6.8439135 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3518 -389.43434 -389.43434 1.9253032 -4.5865991 3.5185952 6.8439135 -389.43434 0 3600 -389.43434 -389.43434 -0.14199505 -0.27119975 -0.20915015 0.054364746 -389.43434 0 3700 -389.43434 -389.43434 -0.18261396 -0.23516066 -0.091780995 -0.22090022 -389.43434 0 3800 -389.43434 -389.43434 -0.15939605 -0.1811142 -0.20099092 -0.096083036 -389.43434 0 3900 -389.43434 -389.43434 -0.020195628 -0.021115648 -0.010688563 -0.028782675 -389.43434 0 4000 -389.43434 -389.43434 0.00037012199 0.00036513306 0.00042116899 0.00032406391 -389.43434 0 4100 -389.43434 -389.43434 1.5215011e-07 -4.9622106e-07 -1.2533429e-06 2.2060143e-06 -389.43434 0 4200 -389.43434 -389.43434 1.3835709e-08 3.1538412e-07 -1.9950573e-07 -7.437126e-08 -389.43434 0 4300 -389.43434 -389.43434 1.5828444e-09 -3.2928777e-10 5.3034591e-09 -2.256382e-10 -389.43434 0 4309 -389.43434 -389.43434 -5.16288e-08 -8.0590716e-08 -4.8145718e-08 -2.6149965e-08 -389.43434 0 Loop time of 0.476101 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 = -389.434338906 -389.434339312 -389.434339312 Force two-norm initial, final = 0.0106749 1.15825e-10 Force max component initial, final = 0.00812584 9.56874e-11 Final line search alpha, max atom move = 1 9.56874e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41574 | 0.41574 | 0.41574 | 0.0 | 87.32 Neigh | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.12 Comm | 0.014181 | 0.014181 | 0.014181 | 0.0 | 2.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04488 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4309 -389.43433 -389.43433 2.7084105 -3.094362 3.825589 7.3940044 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4309 -389.43433 -389.43433 2.7084105 -3.094362 3.825589 7.3940044 -389.43433 0 4400 -389.43433 -389.43433 -0.19082944 -0.17116889 -0.21489457 -0.18642486 -389.43433 0 4500 -389.43433 -389.43433 -0.00029548686 0.00075056862 8.0067275e-05 -0.0017170965 -389.43433 0 4600 -389.43433 -389.43433 0.00019435212 0.00018836994 0.00019994281 0.0001947436 -389.43433 0 4700 -389.43433 -389.43433 5.3126166e-07 -6.1595049e-06 8.5931733e-07 6.8939726e-06 -389.43433 0 4800 -389.43433 -389.43433 3.6189552e-08 3.1931823e-08 5.1799485e-08 2.4837346e-08 -389.43433 0 4817 -389.43433 -389.43433 -1.6858691e-08 -1.4265077e-08 -1.7969266e-08 -1.8341731e-08 -389.43433 0 Loop time of 0.300882 on 1 procs for 508 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 = -389.434334346 -389.434334819 -389.434334819 Force two-norm initial, final = 0.0105948 4.1214e-11 Force max component initial, final = 0.00877902 2.17773e-11 Final line search alpha, max atom move = 1 2.17773e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26306 | 0.26306 | 0.26306 | 0.0 | 87.43 Neigh | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.22 Comm | 0.0089555 | 0.0089555 | 0.0089555 | 0.0 | 2.98 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.13 Other | | 0.02775 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4817 -389.43438 -389.43438 3.5010841 -1.6126416 4.1555741 7.9603198 -389.43438 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4817 -389.43438 -389.43438 3.5010841 -1.6126416 4.1555741 7.9603198 -389.43438 0 4900 -389.43438 -389.43438 -0.51859906 -0.35948769 -0.47997266 -0.71633682 -389.43438 0 5000 -389.43438 -389.43438 0.024124948 -0.091238057 0.10172096 0.061891945 -389.43438 0 5100 -389.43438 -389.43438 0.094950039 0.10693638 0.07649805 0.10141568 -389.43438 0 5200 -389.43438 -389.43438 9.0941742e-05 0.00049680734 0.00041473175 -0.00063871386 -389.43438 0 5300 -389.43438 -389.43438 3.4779138e-05 -1.6181584e-05 4.7724506e-05 7.2794491e-05 -389.43438 0 5390 -389.43438 -389.43438 3.8895836e-07 -3.3296311e-06 6.5554782e-06 -2.0589721e-06 -389.43438 0 Loop time of 0.343778 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434376485 -389.434377039 -389.434377039 Force two-norm initial, final = 0.0108943 9.09951e-09 Force max component initial, final = 0.00945147 7.78352e-09 Final line search alpha, max atom move = 1 7.78352e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29995 | 0.29995 | 0.29995 | 0.0 | 87.25 Neigh | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.17 Comm | 0.010206 | 0.010206 | 0.010206 | 0.0 | 2.97 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.13 Other | | 0.03252 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5390 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5390 -389.43435 -389.43435 -1.8376993 0.64156307 -2.1133449 -4.041316 -389.43435 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5390 -389.43435 -389.43435 -1.8376993 0.64156307 -2.1133449 -4.041316 -389.43435 0 5400 -389.43435 -389.43435 -0.88280657 -0.11317032 -1.909576 -0.62567344 -389.43435 0 5500 -389.43435 -389.43435 -0.059782943 -0.062652086 -0.10427662 -0.01242012 -389.43435 0 5600 -389.43435 -389.43435 -0.019151836 -0.023985472 0.0023768998 -0.035846936 -389.43435 0 5700 -389.43435 -389.43435 -0.00038720976 4.00561e-05 -0.0013402344 0.00013854903 -389.43435 0 5800 -389.43435 -389.43435 -2.4029266e-05 -1.8400514e-05 -2.0260653e-05 -3.3426632e-05 -389.43435 0 Loop time of 0.248648 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434350146 -389.43435029 -389.43435029 Force two-norm initial, final = 0.00550073 5.16602e-08 Force max component initial, final = 0.00479838 3.96886e-08 Final line search alpha, max atom move = 1 3.96886e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21729 | 0.21729 | 0.21729 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075233 | 0.0075233 | 0.0075233 | 0.0 | 3.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.12 Other | | 0.02346 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5800 -389.43433 -389.43433 -1.6471255 1.0038228 -2.0382023 -3.9069971 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5800 -389.43433 -389.43433 -1.6471255 1.0038228 -2.0382023 -3.9069971 -389.43433 0 5900 -389.43433 -389.43433 -0.014802283 -0.019383378 -0.015319153 -0.0097043169 -389.43433 0 6000 -389.43433 -389.43433 -0.0028068202 -0.003003157 -0.0037202226 -0.0016970811 -389.43433 0 6016 -389.43433 -389.43433 -0.0046716457 -0.0060924386 0.0019589634 -0.0098814619 -389.43433 0 Loop time of 0.136528 on 1 procs for 216 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434334685 -389.434334819 -389.434334819 Force two-norm initial, final = 0.00539577 1.46818e-05 Force max component initial, final = 0.00463888 1.17326e-05 Final line search alpha, max atom move = 1 1.17326e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11681 | 0.11681 | 0.11681 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065689 | 0.0065689 | 0.0065689 | 0.0 | 4.81 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.14 Other | | 0.0129 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6016 -389.43433 -389.43433 -1.4516531 1.3692311 -1.9506104 -3.7735799 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6016 -389.43433 -389.43433 -1.4516531 1.3692311 -1.9506104 -3.7735799 -389.43433 0 6100 -389.43433 -389.43433 -0.18579368 0.14809714 -0.25343137 -0.45204681 -389.43433 0 6200 -389.43433 -389.43433 -0.021079218 -0.063752853 -0.0040932758 0.0046084752 -389.43433 0 6300 -389.43433 -389.43433 -0.0074128599 0.0055325884 -0.0055845574 -0.022186611 -389.43433 0 6314 -389.43433 -389.43433 -0.0045204211 -0.0053954834 0.0038935822 -0.012059362 -389.43433 0 Loop time of 0.175978 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330899 -389.434331022 -389.434331022 Force two-norm initial, final = 0.0053255 1.70689e-05 Force max component initial, final = 0.00448046 1.43184e-05 Final line search alpha, max atom move = 1 1.43184e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15408 | 0.15408 | 0.15408 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051825 | 0.0051825 | 0.0051825 | 0.0 | 2.94 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.13 Other | | 0.01644 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6314 -389.43434 -389.43434 -1.2530608 1.7421592 -1.8668397 -3.634502 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6314 -389.43434 -389.43434 -1.2530608 1.7421592 -1.8668397 -3.634502 -389.43434 0 6400 -389.43434 -389.43434 0.0012703233 -0.0013098557 0.0035967732 0.0015240523 -389.43434 0 6500 -389.43434 -389.43434 0.00039989261 -0.00017918147 0.00089019569 0.00048866362 -389.43434 0 6600 -389.43434 -389.43434 4.4199551e-05 6.0282052e-05 2.8179267e-05 4.4137334e-05 -389.43434 0 6700 -389.43434 -389.43434 -9.9480455e-05 -2.6612271e-05 6.1781161e-06 -0.00027800721 -389.43434 0 6800 -389.43434 -389.43434 2.2862214e-07 1.9849295e-07 3.943352e-07 9.3038282e-08 -389.43434 0 6868 -389.43434 -389.43434 3.6994334e-09 1.8125713e-08 -4.5755306e-10 -6.5698592e-09 -389.43434 0 Loop time of 0.338258 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 = -389.434339198 -389.434339312 -389.434339312 Force two-norm initial, final = 0.00529712 2.81548e-11 Force max component initial, final = 0.00431531 2.15209e-11 Final line search alpha, max atom move = 1 2.15209e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29563 | 0.29563 | 0.29563 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 2.97 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.03211 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6868 -389.43433 -389.43433 0.60131592 -0.91674612 0.92587767 1.7948162 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6868 -389.43433 -389.43433 0.60131592 -0.91674612 0.92587767 1.7948162 -389.43433 0 6900 -389.43433 -389.43433 -0.01417454 -0.01289521 -0.013609154 -0.016019255 -389.43433 0 6977 -389.43433 -389.43433 0.00016759635 -0.00049850846 0.0010927911 -9.1493572e-05 -389.43433 0 Loop time of 0.0729699 on 1 procs for 109 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 = -389.434333603 -389.434333631 -389.434333631 Force two-norm initial, final = 0.00264463 3.38386e-06 Force max component initial, final = 0.00213101 1.29749e-06 Final line search alpha, max atom move = 1 1.29749e-06 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063449 | 0.063449 | 0.063449 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 2.97 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.13 Other | | 0.007241 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6977 -389.43433 -389.43433 0.65030582 -0.82445555 0.9461745 1.8291985 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6977 -389.43433 -389.43433 0.65030582 -0.82445555 0.9461745 1.8291985 -389.43433 0 7000 -389.43433 -389.43433 0.044600966 0.040144485 0.053878182 0.03978023 -389.43433 0 7100 -389.43433 -389.43433 0.0017959254 -0.0052932453 -0.0052412831 0.015922305 -389.43433 0 7157 -389.43433 -389.43433 -4.5179312e-05 -1.5341939e-05 -4.8318707e-05 -7.187729e-05 -389.43433 0 Loop time of 0.11848 on 1 procs for 180 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 = -389.434330993 -389.434331022 -389.434331022 Force two-norm initial, final = 0.00264593 2.58767e-07 Force max component initial, final = 0.00217184 8.5341e-08 Final line search alpha, max atom move = 1 8.5341e-08 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10308 | 0.10308 | 0.10308 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035655 | 0.0035655 | 0.0035655 | 0.0 | 3.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.14 Other | | 0.01164 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7157 -389.43433 -389.43433 0.6997577 -0.73081098 0.96548971 1.8645944 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7157 -389.43433 -389.43433 0.6997577 -0.73081098 0.96548971 1.8645944 -389.43433 0 7200 -389.43433 -389.43433 0.11470937 0.21504456 -0.010103353 0.13918692 -389.43433 0 7300 -389.43433 -389.43433 0.0032992824 0.00033802242 0.0053971241 0.0041627007 -389.43433 0 7400 -389.43433 -389.43433 2.5369352e-05 -3.2527628e-05 0.00022902867 -0.00012039299 -389.43433 0 7500 -389.43433 -389.43433 5.6219216e-05 5.5345146e-05 6.6766082e-05 4.6546419e-05 -389.43433 0 7600 -389.43433 -389.43433 4.9527279e-09 1.4331321e-08 8.9676531e-09 -8.4407904e-09 -389.43433 0 7631 -389.43433 -389.43433 2.4510083e-08 3.3560302e-08 1.9068769e-08 2.0901176e-08 -389.43433 0 Loop time of 0.295311 on 1 procs for 474 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 = -389.434331405 -389.434331435 -389.434331435 Force two-norm initial, final = 0.00265253 5.64552e-11 Force max component initial, final = 0.00221387 3.98469e-11 Final line search alpha, max atom move = 1 3.98469e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25753 | 0.25753 | 0.25753 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086353 | 0.0086353 | 0.0086353 | 0.0 | 2.92 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.11 Other | | 0.02871 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7631 -389.43433 -389.43433 -0.35575049 0.35464433 -0.48533819 -0.9365576 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7631 -389.43433 -389.43433 -0.35575049 0.35464433 -0.48533819 -0.9365576 -389.43433 0 7700 -389.43433 -389.43433 0.016257225 0.07324414 -0.019621951 -0.0048505127 -389.43433 0 7800 -389.43433 -389.43433 0.0019251052 0.0028139371 0.0069902536 -0.004028875 -389.43433 0 7900 -389.43433 -389.43433 0.0015475819 0.00037829766 0.0017110117 0.0025534364 -389.43433 0 7930 -389.43433 -389.43433 0.00043335538 0.00060278478 -0.00064382355 0.0013411049 -389.43433 0 Loop time of 0.182148 on 1 procs for 299 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 = -389.434330846 -389.434330854 -389.434330854 Force two-norm initial, final = 0.00132782 1.92325e-06 Force max component initial, final = 0.00111199 1.59232e-06 Final line search alpha, max atom move = 1 1.59232e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15921 | 0.15921 | 0.15921 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054109 | 0.0054109 | 0.0054109 | 0.0 | 2.97 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.13 Other | | 0.01724 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7930 -389.43433 -389.43433 -0.34278841 0.37858401 -0.48069133 -0.92625792 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7930 -389.43433 -389.43433 -0.34278841 0.37858401 -0.48069133 -0.92625792 -389.43433 0 8000 -389.43433 -389.43433 -0.028185355 -0.01507738 -0.037444208 -0.032034477 -389.43433 0 8100 -389.43433 -389.43433 -0.0010568876 -0.00088893022 -0.00082052973 -0.0014612029 -389.43433 0 8200 -389.43433 -389.43433 -0.00012841822 -0.00027649586 -0.0001451748 3.6415991e-05 -389.43433 0 8300 -389.43433 -389.43433 0.00010553918 0.00010765958 0.00011450002 9.4457933e-05 -389.43433 0 8400 -389.43433 -389.43433 4.1220828e-07 -1.3464615e-09 3.8801518e-07 8.4995611e-07 -389.43433 0 8494 -389.43433 -389.43433 2.0454583e-09 4.7056462e-09 3.3699116e-09 -1.939183e-09 -389.43433 0 Loop time of 0.34056 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331015 -389.434331022 -389.434331022 Force two-norm initial, final = 0.00132436 8.15699e-12 Force max component initial, final = 0.00109976 5.5871e-12 Final line search alpha, max atom move = 1 5.5871e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29761 | 0.29761 | 0.29761 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010114 | 0.010114 | 0.010114 | 0.0 | 2.97 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.13 Other | | 0.0323 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8494 -389.43433 -389.43433 0.1701535 -0.19167802 0.23939037 0.46274815 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8494 -389.43433 -389.43433 0.1701535 -0.19167802 0.23939037 0.46274815 -389.43433 0 8500 -389.43433 -389.43433 0.053253949 0.053162305 0.04828902 0.058310522 -389.43433 0 8600 -389.43433 -389.43433 0.00015545028 -0.00038843678 0.0014855818 -0.00063079413 -389.43433 0 8700 -389.43433 -389.43433 3.9886847e-06 6.3936595e-06 2.4995248e-06 3.0728699e-06 -389.43433 0 8800 -389.43433 -389.43433 2.1163505e-07 2.5629275e-07 1.9898748e-07 1.7962493e-07 -389.43433 0 8900 -389.43433 -389.43433 5.2479237e-09 4.7069798e-09 5.2230022e-09 5.813789e-09 -389.43433 0 Loop time of 0.243413 on 1 procs for 406 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330842 -389.434330844 -389.434330844 Force two-norm initial, final = 0.000662257 1.93824e-11 Force max component initial, final = 0.00054943 6.90282e-12 Final line search alpha, max atom move = 1 6.90282e-12 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2131 | 0.2131 | 0.2131 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071716 | 0.0071716 | 0.0071716 | 0.0 | 2.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.12 Other | | 0.02277 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8900 -389.43433 -389.43433 0.17326998 -0.18585093 0.24068863 0.46497225 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8900 -389.43433 -389.43433 0.17326998 -0.18585093 0.24068863 0.46497225 -389.43433 0 9000 -389.43433 -389.43433 0.0018887864 -0.0018085792 0.0020164103 0.005458528 -389.43433 0 9100 -389.43433 -389.43433 0.00013164219 0.00015432197 0.00012950284 0.00011110177 -389.43433 0 9200 -389.43433 -389.43433 9.39394e-08 -5.3888741e-07 2.9924942e-07 5.2145618e-07 -389.43433 0 9248 -389.43433 -389.43433 7.6117304e-07 5.9763085e-07 1.0106325e-06 6.7525582e-07 -389.43433 0 Loop time of 0.211621 on 1 procs for 348 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330852 -389.434330854 -389.434330854 Force two-norm initial, final = 0.000662825 1.60967e-09 Force max component initial, final = 0.000552071 1.19994e-09 Final line search alpha, max atom move = 1 1.19994e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18519 | 0.18519 | 0.18519 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061772 | 0.0061772 | 0.0061772 | 0.0 | 2.92 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.13 Other | | 0.0199 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9248 -389.43433 -389.43433 -0.086999173 0.092254084 -0.12050272 -0.23274888 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9248 -389.43433 -389.43433 -0.086999173 0.092254084 -0.12050272 -0.23274888 -389.43433 0 9300 -389.43433 -389.43433 0.00013727725 0.00011119778 8.0926178e-05 0.00021970779 -389.43433 0 9400 -389.43433 -389.43433 0.00012023057 0.0001277696 0.00010038725 0.00013253485 -389.43433 0 9500 -389.43433 -389.43433 2.4724114e-09 1.3188108e-08 -1.0637784e-09 -4.7070957e-09 -389.43433 0 9600 -389.43433 -389.43433 6.921908e-10 -5.0023196e-09 5.7439501e-09 1.3349419e-09 -389.43433 0 9671 -389.43433 -389.43433 -1.4693606e-09 -1.1430809e-09 -2.0718269e-09 -1.1931741e-09 -389.43433 0 Loop time of 0.253073 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330825 -389.434330826 -389.434330826 Force two-norm initial, final = 0.000331496 3.59623e-12 Force max component initial, final = 0.000276347 2.45992e-12 Final line search alpha, max atom move = 1 2.45992e-12 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2214 | 0.2214 | 0.2214 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074766 | 0.0074766 | 0.0074766 | 0.0 | 2.95 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.13 Other | | 0.0238 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9671 -389.43433 -389.43433 -0.086218959 0.093711057 -0.12017626 -0.23219167 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9671 -389.43433 -389.43433 -0.086218959 0.093711057 -0.12017626 -0.23219167 -389.43433 0 9700 -389.43433 -389.43433 -2.061323e-05 0.00026198076 0.00025357311 -0.00057739356 -389.43433 0 9800 -389.43433 -389.43433 -0.00014312971 8.1125846e-05 -0.00020598469 -0.00030453029 -389.43433 0 9900 -389.43433 -389.43433 2.7237501e-08 -2.5051581e-07 9.2170018e-08 2.4005829e-07 -389.43433 0 10000 -389.43433 -389.43433 6.290487e-09 -3.8815818e-09 1.5580315e-09 2.1195011e-08 -389.43433 0 10092 -389.43433 -389.43433 -5.0986948e-10 -5.0087141e-10 -5.8602969e-10 -4.4270734e-10 -389.43433 0 Loop time of 0.254751 on 1 procs for 421 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 = -389.434330844 -389.434330844 -389.434330844 Force two-norm initial, final = 0.000331342 3.25894e-12 Force max component initial, final = 0.000275686 8.11892e-13 Final line search alpha, max atom move = 1 8.11892e-13 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22245 | 0.22245 | 0.22245 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008106 | 0.008106 | 0.008106 | 0.0 | 3.18 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.12 Other | | 0.02381 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10092 -389.43433 -389.43433 0.043018316 -0.047023512 0.060048412 0.11603005 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10092 -389.43433 -389.43433 0.043018316 -0.047023512 0.060048412 0.11603005 -389.43433 0 10100 -389.43433 -389.43433 -0.00021466482 0.00062025781 -0.00063738293 -0.00062686933 -389.43433 0 10200 -389.43433 -389.43433 2.0645815e-05 2.5947987e-05 2.1889595e-05 1.4099862e-05 -389.43433 0 10300 -389.43433 -389.43433 1.2134217e-06 1.2193954e-06 1.2696592e-06 1.1512105e-06 -389.43433 0 10400 -389.43433 -389.43433 -6.5253264e-09 -6.9545668e-09 -9.5725576e-09 -3.0488549e-09 -389.43433 0 Loop time of 0.18266 on 1 procs for 308 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330829 -389.434330829 -389.434330829 Force two-norm initial, final = 0.000165651 1.70557e-11 Force max component initial, final = 0.000137765 1.13657e-11 Final line search alpha, max atom move = 1 1.13657e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15976 | 0.15976 | 0.15976 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053849 | 0.0053849 | 0.0053849 | 0.0 | 2.95 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.12 Other | | 0.01725 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10400 -389.43433 -389.43433 0.043213316 -0.04665923 0.060129898 0.11616928 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10400 -389.43433 -389.43433 0.043213316 -0.04665923 0.060129898 0.11616928 -389.43433 0 10500 -389.43433 -389.43433 6.8926174e-05 -0.00080248165 8.9705413e-05 0.00091955476 -389.43433 0 10600 -389.43433 -389.43433 -4.0087908e-08 2.7763219e-06 -6.5418746e-06 3.6452891e-06 -389.43433 0 10700 -389.43433 -389.43433 4.1527766e-09 4.5642994e-09 1.6616483e-08 -8.7224526e-09 -389.43433 0 10800 -389.43433 -389.43433 1.2568054e-09 1.6374535e-09 -2.5466537e-10 2.3876281e-09 -389.43433 0 10889 -389.43433 -389.43433 -3.3169343e-09 -4.8272693e-09 -2.5387056e-09 -2.5848278e-09 -389.43433 0 Loop time of 0.298946 on 1 procs for 489 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 = -389.434330825 -389.434330826 -389.434330826 Force two-norm initial, final = 0.000165688 8.00041e-12 Force max component initial, final = 0.00013793 5.73151e-12 Final line search alpha, max atom move = 1 5.73151e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26126 | 0.26126 | 0.26126 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089288 | 0.0089288 | 0.0089288 | 0.0 | 2.99 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.13 Other | | 0.02832 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10889 -389.43433 -389.43433 0.043408602 -0.046294789 0.060211806 0.11630879 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10889 -389.43433 -389.43433 0.043408602 -0.046294789 0.060211806 0.11630879 -389.43433 0 10900 -389.43433 -389.43433 -0.00034689345 0.00013716112 0.00011975312 -0.0012975946 -389.43433 0 11000 -389.43433 -389.43433 1.2499961e-05 2.5254481e-05 3.4393881e-05 -2.2148479e-05 -389.43433 0 11100 -389.43433 -389.43433 4.1584647e-07 1.2586252e-06 3.9693734e-08 -5.0779514e-08 -389.43433 0 11108 -389.43433 -389.43433 -1.0994535e-06 -3.33882e-07 -2.4754695e-06 -4.8900896e-07 -389.43433 0 Loop time of 0.138038 on 1 procs for 219 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 = -389.434330834 -389.434330834 -389.434330834 Force two-norm initial, final = 0.000165727 3.19957e-09 Force max component initial, final = 0.000138096 2.93917e-09 Final line search alpha, max atom move = 1 2.93917e-09 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12051 | 0.12051 | 0.12051 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040631 | 0.0040631 | 0.0040631 | 0.0 | 2.94 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.12 Other | | 0.01325 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11108 -389.43433 -389.43433 -0.021728227 0.023105054 -0.030118369 -0.058171366 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11108 -389.43433 -389.43433 -0.021728227 0.023105054 -0.030118369 -0.058171366 -389.43433 0 11200 -389.43433 -389.43433 -6.3150449e-06 -1.0104845e-05 -1.4232927e-05 5.3926382e-06 -389.43433 0 11300 -389.43433 -389.43433 -1.5777101e-06 -1.6827307e-06 -1.9772611e-06 -1.0731386e-06 -389.43433 0 11337 -389.43433 -389.43433 2.5736039e-08 1.0166657e-07 1.0874005e-08 -3.5332457e-08 -389.43433 0 Loop time of 0.145353 on 1 procs for 229 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434330828 -389.434330828 -389.434330828 Force two-norm initial, final = 8.28705e-05 1.79959e-10 Force max component initial, final = 6.9068e-05 1.20711e-10 Final line search alpha, max atom move = 1 1.20711e-10 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12693 | 0.12693 | 0.12693 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042551 | 0.0042551 | 0.0042551 | 0.0 | 2.93 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.13 Other | | 0.01394 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -389.43433 -389.43433 -0.021678251 0.023196613 -0.03009536 -0.058136005 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -389.43433 -389.43433 -0.021678251 0.023196613 -0.03009536 -0.058136005 -389.43433 0 11400 -389.43433 -389.43433 1.3563225e-05 8.3769713e-05 0.00016174926 -0.0002048293 -389.43433 0 11500 -389.43433 -389.43433 4.3522455e-06 5.2202464e-06 8.8668324e-06 -1.0303423e-06 -389.43433 0 11600 -389.43433 -389.43433 1.9052731e-09 -3.2721514e-09 4.6263586e-09 4.361612e-09 -389.43433 0 11629 -389.43433 -389.43433 2.6257935e-10 -1.1545237e-09 -2.592472e-10 2.201509e-09 -389.43433 0 Loop time of 0.174947 on 1 procs for 292 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 = -389.434330826 -389.434330826 -389.434330826 Force two-norm initial, final = 8.2859e-05 4.13308e-12 Force max component initial, final = 6.9026e-05 2.6139e-12 Final line search alpha, max atom move = 1 2.6139e-12 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15312 | 0.15312 | 0.15312 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051482 | 0.0051482 | 0.0051482 | 0.0 | 2.94 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.13 Other | | 0.01641 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14371 Ave neighs/atom = 123.888 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6516 13.350817 13.350817 8906.2532 -388.29546 0 100 -389.18716 -389.18716 -71.526652 157.53933 157.53933 -529.65862 -389.18716 0 200 -389.2599 -389.2599 -128.07113 -142.37717 -142.37717 -99.45904 -389.2599 0 300 -389.26924 -389.26924 -5.5956297 -3.9718652 -7.133643 -5.6813808 -389.26924 0 400 -389.27142 -389.27142 -188.99957 -212.40475 -133.8219 -220.77206 -389.27142 0 500 -389.2718 -389.2718 0.70236126 0.77626031 0.78484295 0.54598053 -389.2718 0 600 -389.27181 -389.27181 -2.0785471 -2.4190905 -2.7617223 -1.0548286 -389.27181 0 700 -389.27181 -389.27181 -0.80790653 -1.1853789 -0.40687642 -0.83146427 -389.27181 0 781 -389.27181 -389.27181 0.053139432 0.039610712 0.066356352 0.053451231 -389.27181 0 Loop time of 0.58905 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.295457992 -389.27180927 -389.27180927 Force two-norm initial, final = 11.5079 0.000162762 Force max component initial, final = 10.5675 7.92415e-05 Final line search alpha, max atom move = 1 7.92415e-05 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38701 | 0.38701 | 0.38701 | 0.0 | 65.70 Neigh | 0.13159 | 0.13159 | 0.13159 | 0.0 | 22.34 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 4.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0463 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 424 Dangerous builds = 301 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 -389.01121 -389.01121 -1763.156 -1470.4637 -1447.1444 -2371.86 -389.01121 0 800 -389.47609 -389.47609 342.2958 2119.7729 608.24009 -1701.1256 -389.47609 0 900 -389.61736 -389.61736 -490.14059 -414.03523 -432.51199 -623.87455 -389.61736 0 1000 -389.64957 -389.64957 25.124402 0.27938104 52.941105 22.15272 -389.64957 0 1100 -389.65713 -389.65713 -41.192451 13.713519 -59.329593 -77.961278 -389.65713 0 1200 -389.65778 -389.65778 -0.66034032 -4.2037002 2.8116259 -0.58894665 -389.65778 0 1300 -389.65798 -389.65798 3.2648204 -0.67104424 7.0527889 3.4127164 -389.65798 0 1400 -389.658 -389.658 -4.7203677 -1.8105239 -10.426071 -1.9245086 -389.658 0 1500 -389.65801 -389.65801 -0.21859093 0.80641932 -3.9714441 2.509252 -389.65801 0 1600 -389.65801 -389.65801 0.94662722 2.0017647 0.22340706 0.61470988 -389.65801 0 1700 -389.65801 -389.65801 0.12139479 0.14135589 0.063555587 0.15927288 -389.65801 0 1800 -389.65801 -389.65801 0.5356062 0.86175902 -0.029401859 0.77446143 -389.65801 0 1900 -389.65801 -389.65801 0.0024359304 -0.0022874432 0.03719576 -0.027600526 -389.65801 0 2000 -389.65801 -389.65801 0.0012022611 0.0015198446 -0.034188915 0.036275853 -389.65801 0 2057 -389.65801 -389.65801 -0.011427165 0.016151892 -0.007956772 -0.042476615 -389.65801 0 Loop time of 0.865137 on 1 procs for 1276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011206427 -389.65801172 -389.65801172 Force two-norm initial, final = 3.87473 5.68349e-05 Force max component initial, final = 2.83105 5.07114e-05 Final line search alpha, max atom move = 1 5.07114e-05 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64717 | 0.64717 | 0.64717 | 0.0 | 74.81 Neigh | 0.11279 | 0.11279 | 0.11279 | 0.0 | 13.04 Comm | 0.031315 | 0.031315 | 0.031315 | 0.0 | 3.62 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07364 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 369 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 : 2057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057 -389.44664 -389.44664 162.59874 -281.69478 -282.42512 1051.9161 -389.44664 0 2100 -389.46446 -389.46446 -4.6394638 -42.602841 -23.92828 52.61273 -389.46446 0 2200 -389.474 -389.474 -2.2655468 -0.097457343 -4.4018633 -2.2973198 -389.474 0 2300 -389.47437 -389.47437 -0.66595837 0.090489912 3.0901951 -5.1785602 -389.47437 0 2400 -389.47439 -389.47439 1.2314405 0.70020495 2.7071472 0.28696926 -389.47439 0 2500 -389.47439 -389.47439 -0.04920807 -0.048755671 -0.03767801 -0.06119053 -389.47439 0 2600 -389.47439 -389.47439 0.058494798 0.32209351 -0.032146533 -0.11446259 -389.47439 0 2700 -389.47439 -389.47439 0.012040282 0.044035484 0.020086439 -0.028001078 -389.47439 0 2800 -389.47439 -389.47439 0.11333218 -0.049184495 0.042565006 0.34661603 -389.47439 0 2848 -389.47439 -389.47439 0.0007157889 0.0081412431 -0.027479681 0.021485805 -389.47439 0 Loop time of 0.512174 on 1 procs for 791 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 = -389.446639305 -389.474390696 -389.474390696 Force two-norm initial, final = 1.34302 4.48309e-05 Force max component initial, final = 1.24869 3.27084e-05 Final line search alpha, max atom move = 1 3.27084e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40853 | 0.40853 | 0.40853 | 0.0 | 79.76 Neigh | 0.040555 | 0.040555 | 0.040555 | 0.0 | 7.92 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 3.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.04536 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2848 -389.3553 -389.3553 -456.49198 -450.56547 -212.32458 -706.58589 -389.3553 0 2900 -389.3637 -389.3637 -14.636574 -66.385798 -32.514694 54.990769 -389.3637 0 3000 -389.36394 -389.36394 11.245221 -1.6132588 24.347436 11.001485 -389.36394 0 3100 -389.36398 -389.36398 -2.2877391 -3.232575 -2.7523989 -0.87824328 -389.36398 0 3200 -389.36398 -389.36398 -0.023540494 0.085223008 -0.12320435 -0.032640135 -389.36398 0 3300 -389.36398 -389.36398 0.18335716 0.091953454 0.23558332 0.2225347 -389.36398 0 3400 -389.36398 -389.36398 0.015913975 0.024534051 0.015935704 0.0072721686 -389.36398 0 3500 -389.36398 -389.36398 8.7526763e-05 7.0031267e-05 0.00010792235 8.4626668e-05 -389.36398 0 3600 -389.36398 -389.36398 1.4711491e-06 9.6110329e-07 2.0367355e-06 1.4156085e-06 -389.36398 0 3700 -389.36398 -389.36398 1.3860923e-08 -2.2650674e-08 5.2217028e-08 1.2016415e-08 -389.36398 0 3748 -389.36398 -389.36398 6.1140717e-09 -1.9216273e-08 7.6060935e-09 2.9952395e-08 -389.36398 0 Loop time of 0.585799 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 = -389.355299787 -389.363984884 -389.363984884 Force two-norm initial, final = 1.05876 4.47069e-11 Force max component initial, final = 0.840226 3.56164e-11 Final line search alpha, max atom move = 1 3.56164e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47945 | 0.47945 | 0.47945 | 0.0 | 81.85 Neigh | 0.033561 | 0.033561 | 0.033561 | 0.0 | 5.73 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 3.20 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.11 Other | | 0.05323 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3748 -389.36382 -389.36382 -8.3764344 -15.897891 -0.99333808 -8.2380736 -389.36382 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3748 -389.36382 -389.36382 -8.3764344 -15.897891 -0.99333808 -8.2380736 -389.36382 0 3800 -389.36382 -389.36382 -0.49155709 -0.3770889 -0.67332783 -0.42425455 -389.36382 0 3900 -389.36382 -389.36382 0.038547335 0.47267578 0.079110281 -0.43614406 -389.36382 0 4000 -389.36382 -389.36382 -0.30901789 -0.25754615 -0.16349312 -0.5060144 -389.36382 0 4100 -389.36382 -389.36382 0.01759623 0.029572826 -0.0095282151 0.03274408 -389.36382 0 4200 -389.36382 -389.36382 -0.00034621966 -0.00042022824 -0.00036688644 -0.0002515443 -389.36382 0 4300 -389.36382 -389.36382 -1.7755929e-06 1.4857583e-05 2.441918e-05 -4.4603541e-05 -389.36382 0 4321 -389.36382 -389.36382 1.9286798e-06 -7.6990182e-06 1.1929703e-05 1.5553547e-06 -389.36382 0 Loop time of 0.34538 on 1 procs for 573 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 = -389.363823676 -389.363824713 -389.363824713 Force two-norm initial, final = 0.0213979 2.62494e-08 Force max component initial, final = 0.0188918 1.41759e-08 Final line search alpha, max atom move = 1 1.41759e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.12 Other | | 0.03274 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4321 -389.36375 -389.36375 -16.183217 -33.974744 -2.2370602 -12.337847 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4321 -389.36375 -389.36375 -16.183217 -33.974744 -2.2370602 -12.337847 -389.36375 0 4400 -389.36375 -389.36375 0.045118388 -0.22529561 0.16041943 0.20023134 -389.36375 0 4500 -389.36375 -389.36375 0.0006460455 0.0097608812 -0.0013472175 -0.0064755272 -389.36375 0 4600 -389.36375 -389.36375 0.0010797252 0.0012021166 0.0013894114 0.00064764764 -389.36375 0 4700 -389.36375 -389.36375 6.787246e-07 4.2107738e-06 -1.1003706e-05 8.8291055e-06 -389.36375 0 4800 -389.36375 -389.36375 -1.8019987e-07 -3.1808422e-07 -8.0751168e-08 -1.4176423e-07 -389.36375 0 4900 -389.36375 -389.36375 -3.7598798e-08 -5.7353869e-08 -8.9544914e-08 3.4102388e-08 -389.36375 0 5000 -389.36375 -389.36375 1.9253004e-08 1.9408956e-08 2.747951e-08 1.0870545e-08 -389.36375 0 5048 -389.36375 -389.36375 5.8159252e-09 3.514978e-09 6.1739536e-09 7.7588441e-09 -389.36375 0 Loop time of 0.440637 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363748697 -389.363751191 -389.363751191 Force two-norm initial, final = 0.0431585 1.36522e-11 Force max component initial, final = 0.0403722 9.21969e-12 Final line search alpha, max atom move = 1 9.21969e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38432 | 0.38432 | 0.38432 | 0.0 | 87.22 Neigh | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.14 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 2.98 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04189 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5048 -389.36377 -389.36377 -14.972193 -31.647188 -1.7008579 -11.568534 -389.36377 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5048 -389.36377 -389.36377 -14.972193 -31.647188 -1.7008579 -11.568534 -389.36377 0 5100 -389.36377 -389.36377 -0.28289102 2.8920149 -3.2758767 -0.46481121 -389.36377 0 5200 -389.36377 -389.36377 0.028550362 0.079707537 -0.056124891 0.062068441 -389.36377 0 5300 -389.36377 -389.36377 -0.030876711 -0.15005939 -0.04022804 0.097657295 -389.36377 0 5400 -389.36377 -389.36377 -0.025593593 0.01063439 -0.10008746 0.01267229 -389.36377 0 5500 -389.36377 -389.36377 0.0012216244 0.0016545027 0.0011977459 0.00081262455 -389.36377 0 5600 -389.36377 -389.36377 7.0321204e-05 -0.00012284608 -0.00013608137 0.00046989106 -389.36377 0 5700 -389.36377 -389.36377 2.5683109e-05 2.4700505e-05 3.108881e-05 2.1260013e-05 -389.36377 0 5800 -389.36377 -389.36377 -1.0938645e-08 7.1975339e-07 -2.2745758e-07 -5.2511175e-07 -389.36377 0 5820 -389.36377 -389.36377 4.1479654e-07 4.2822803e-07 4.3903228e-07 3.7712932e-07 -389.36377 0 Loop time of 0.462932 on 1 procs for 772 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363768665 -389.363770884 -389.363770884 Force two-norm initial, final = 0.0402091 9.92264e-10 Force max component initial, final = 0.0376053 5.21663e-10 Final line search alpha, max atom move = 1 5.21663e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4028 | 0.4028 | 0.4028 | 0.0 | 87.01 Neigh | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.27 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 3.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.04391 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5820 -389.36375 -389.36375 7.3292589 15.511098 0.78306522 5.693613 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5820 -389.36375 -389.36375 7.3292589 15.511098 0.78306522 5.693613 -389.36375 0 5900 -389.36375 -389.36375 -0.3633387 -0.26263961 -0.21798749 -0.60938901 -389.36375 0 6000 -389.36375 -389.36375 0.11190304 0.10477775 0.19750789 0.03342349 -389.36375 0 6100 -389.36375 -389.36375 -0.015930482 -0.01089826 0.060996616 -0.097889802 -389.36375 0 6200 -389.36375 -389.36375 -0.01864364 -0.019231843 -0.018648743 -0.018050335 -389.36375 0 6258 -389.36375 -389.36375 -0.00015206446 -0.00060217613 -3.7434901e-05 0.00018341764 -389.36375 0 Loop time of 0.264171 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363749009 -389.363749547 -389.363749547 Force two-norm initial, final = 0.0197145 2.56836e-06 Force max component initial, final = 0.0184308 7.15524e-07 Final line search alpha, max atom move = 1 7.15524e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23056 | 0.23056 | 0.23056 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079045 | 0.0079045 | 0.0079045 | 0.0 | 2.99 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.13 Other | | 0.0253 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6258 -389.36375 -389.36375 7.6300253 16.088857 0.91629308 5.8849262 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6258 -389.36375 -389.36375 7.6300253 16.088857 0.91629308 5.8849262 -389.36375 0 6300 -389.36375 -389.36375 0.039840834 -0.049684388 0.14328802 0.025918869 -389.36375 0 6398 -389.36375 -389.36375 0.00043424524 -0.0032241179 -0.00030322537 0.004830079 -389.36375 0 Loop time of 0.08303 on 1 procs for 140 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 = -389.363750622 -389.363751192 -389.363751192 Force two-norm initial, final = 0.020446 9.42523e-06 Force max component initial, final = 0.0191176 5.73938e-06 Final line search alpha, max atom move = 1 5.73938e-06 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072581 | 0.072581 | 0.072581 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002425 | 0.002425 | 0.002425 | 0.0 | 2.92 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.11 Other | | 0.007915 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6398 -389.36375 -389.36375 -3.8540633 -8.1264066 -0.47539526 -2.9603881 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6398 -389.36375 -389.36375 -3.8540633 -8.1264066 -0.47539526 -2.9603881 -389.36375 0 6400 -389.36375 -389.36375 -0.40261891 -0.37570031 -0.43831232 -0.39384409 -389.36375 0 6500 -389.36375 -389.36375 -0.0034435837 0.072186586 -0.10366087 0.021143535 -389.36375 0 6600 -389.36375 -389.36375 -0.0041490864 0.0089533516 -0.022093424 0.00069281352 -389.36375 0 6700 -389.36375 -389.36375 -8.3969839e-05 0.0012578965 -0.0039498219 0.0024400159 -389.36375 0 6800 -389.36375 -389.36375 1.005891e-06 -2.8690757e-05 -4.1190356e-05 7.2898786e-05 -389.36375 0 6900 -389.36375 -389.36375 -4.3118247e-08 -4.4776649e-08 -4.5546646e-09 -8.0023427e-08 -389.36375 0 6997 -389.36375 -389.36375 -4.5640079e-09 -1.8346043e-08 -3.4696289e-10 5.0009817e-09 -389.36375 0 Loop time of 0.357071 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747332 -389.363747477 -389.363747477 Force two-norm initial, final = 0.0103229 2.63289e-11 Force max component initial, final = 0.00965633 2.18e-11 Final line search alpha, max atom move = 1 2.18e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31207 | 0.31207 | 0.31207 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 2.97 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.12 Other | | 0.03386 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6997 -389.36375 -389.36375 -3.779041 -7.9781529 -0.44169204 -2.9172781 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6997 -389.36375 -389.36375 -3.779041 -7.9781529 -0.44169204 -2.9172781 -389.36375 0 7000 -389.36375 -389.36375 0.36133394 0.67536201 0.12311147 0.28552834 -389.36375 0 7100 -389.36375 -389.36375 0.029059882 0.034186596 -0.049040871 0.10203392 -389.36375 0 7200 -389.36375 -389.36375 0.0017260658 0.0011122735 0.0023911379 0.0016747861 -389.36375 0 7300 -389.36375 -389.36375 0.00013084493 0.00012547538 0.00015203902 0.00011502039 -389.36375 0 7363 -389.36375 -389.36375 3.1454215e-07 -1.9260326e-08 1.8481832e-07 7.7806844e-07 -389.36375 0 Loop time of 0.218031 on 1 procs for 366 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 = -389.363749406 -389.363749547 -389.363749547 Force two-norm initial, final = 0.0101377 1.06903e-08 Force max component initial, final = 0.0094801 2.15677e-09 Final line search alpha, max atom move = 1 2.15677e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19041 | 0.19041 | 0.19041 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064321 | 0.0064321 | 0.0064321 | 0.0 | 2.95 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.13 Other | | 0.02085 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -389.36375 -389.36375 1.8796868 3.9694966 0.21661872 1.4529451 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -389.36375 -389.36375 1.8796868 3.9694966 0.21661872 1.4529451 -389.36375 0 7400 -389.36375 -389.36375 -0.22320238 -0.28751605 -0.32522611 -0.056864989 -389.36375 0 7500 -389.36375 -389.36375 -0.0058788075 -0.0051331901 -0.007075107 -0.0054281256 -389.36375 0 7600 -389.36375 -389.36375 -0.00059815583 0.00015168149 -0.0044478761 0.0025017271 -389.36375 0 7700 -389.36375 -389.36375 0.00026035102 0.00046259323 0.00078168761 -0.0004632278 -389.36375 0 7800 -389.36375 -389.36375 3.9701023e-07 4.1887021e-07 3.2819639e-07 4.439641e-07 -389.36375 0 7900 -389.36375 -389.36375 2.5003217e-08 1.17047e-07 -2.8501228e-08 -1.3536125e-08 -389.36375 0 7960 -389.36375 -389.36375 4.3304531e-08 6.3415016e-08 7.3052312e-08 -6.5537354e-09 -389.36375 0 Loop time of 0.355853 on 1 procs for 597 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 = -389.363747756 -389.363747791 -389.363747791 Force two-norm initial, final = 0.00504437 1.20668e-10 Force max component initial, final = 0.00471675 8.68049e-11 Final line search alpha, max atom move = 1 8.68049e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31086 | 0.31086 | 0.31086 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 2.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.12 Other | | 0.03395 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7960 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7960 -389.36375 -389.36375 1.8985417 4.0057206 0.22497658 1.4649281 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7960 -389.36375 -389.36375 1.8985417 4.0057206 0.22497658 1.4649281 -389.36375 0 8000 -389.36375 -389.36375 -0.019097024 -0.0073487531 -0.11288119 0.062938875 -389.36375 0 8100 -389.36375 -389.36375 -0.0064956326 -0.014080561 -0.0016464975 -0.0037598392 -389.36375 0 8135 -389.36375 -389.36375 -0.0045459606 -0.0048357531 -0.0048261025 -0.0039760261 -389.36375 0 Loop time of 0.104123 on 1 procs for 175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747442 -389.363747477 -389.363747477 Force two-norm initial, final = 0.00509024 9.41934e-06 Force max component initial, final = 0.00475981 5.7461e-06 Final line search alpha, max atom move = 1 5.7461e-06 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091082 | 0.091082 | 0.091082 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030606 | 0.0030606 | 0.0030606 | 0.0 | 2.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.13 Other | | 0.009812 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8135 -389.36375 -389.36375 1.9128438 4.0371192 0.22848637 1.4729257 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8135 -389.36375 -389.36375 1.9128438 4.0371192 0.22848637 1.4729257 -389.36375 0 8200 -389.36375 -389.36375 -0.0071192253 0.012055328 -0.02164995 -0.011763055 -389.36375 0 8300 -389.36375 -389.36375 0.002333052 0.0029524792 0.0036986178 0.00034805884 -389.36375 0 8400 -389.36375 -389.36375 -8.1740292e-05 0.00019052858 -0.00043833711 2.5876513e-06 -389.36375 0 8500 -389.36375 -389.36375 -4.5982939e-08 7.8804066e-07 -4.5090002e-08 -8.8089948e-07 -389.36375 0 8589 -389.36375 -389.36375 9.159284e-08 3.4583823e-07 2.5169206e-07 -3.2275176e-07 -389.36375 0 Loop time of 0.273513 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 = -389.363748573 -389.363748609 -389.363748609 Force two-norm initial, final = 0.00512882 6.50296e-10 Force max component initial, final = 0.00479714 4.10945e-10 Final line search alpha, max atom move = 1 4.10945e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23891 | 0.23891 | 0.23891 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081124 | 0.0081124 | 0.0081124 | 0.0 | 2.97 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.12 Other | | 0.02609 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8589 -389.36375 -389.36375 -0.96115802 -2.0258826 -0.11771353 -0.73987792 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8589 -389.36375 -389.36375 -0.96115802 -2.0258826 -0.11771353 -0.73987792 -389.36375 0 8600 -389.36375 -389.36375 0.012357555 0.01569905 0.058707176 -0.037333562 -389.36375 0 8700 -389.36375 -389.36375 0.0011619726 -0.0012134022 0.0042161095 0.00048321057 -389.36375 0 8800 -389.36375 -389.36375 0.00072305669 -0.00039184067 0.0016001804 0.00096083034 -389.36375 0 8900 -389.36375 -389.36375 0.0001391702 2.4716922e-05 0.0002641031 0.00012869059 -389.36375 0 9000 -389.36375 -389.36375 -1.6392358e-07 7.5064158e-06 -1.0870144e-06 -6.9111722e-06 -389.36375 0 9100 -389.36375 -389.36375 -5.7665577e-09 -7.1957976e-09 -6.8878347e-09 -3.2160408e-09 -389.36375 0 9200 -389.36375 -389.36375 6.1297816e-08 8.1436851e-08 5.0160462e-08 5.2296134e-08 -389.36375 0 9229 -389.36375 -389.36375 -1.0148153e-11 -6.0907312e-10 1.3770577e-09 -7.9842907e-10 -389.36375 0 Loop time of 0.38127 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747853 -389.363747862 -389.363747862 Force two-norm initial, final = 0.0025742 4.28771e-12 Force max component initial, final = 0.00240728 1.6363e-12 Final line search alpha, max atom move = 1 1.6363e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33314 | 0.33314 | 0.33314 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 2.96 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.12 Other | | 0.03628 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9229 -389.36375 -389.36375 -0.95644434 -2.0168205 -0.11562814 -0.73688435 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9229 -389.36375 -389.36375 -0.95644434 -2.0168205 -0.11562814 -0.73688435 -389.36375 0 9300 -389.36375 -389.36375 0.010248748 0.023583235 0.02004719 -0.012884182 -389.36375 0 9400 -389.36375 -389.36375 0.00048629853 0.00067518314 0.00066816676 0.00011554571 -389.36375 0 9433 -389.36375 -389.36375 -0.00048918283 0.0012442145 -0.0018079406 -0.00090382236 -389.36375 0 Loop time of 0.12384 on 1 procs for 204 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747468 -389.363747477 -389.363747477 Force two-norm initial, final = 0.00256272 2.88943e-06 Force max component initial, final = 0.00239651 2.1483e-06 Final line search alpha, max atom move = 1 2.1483e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10835 | 0.10835 | 0.10835 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036862 | 0.0036862 | 0.0036862 | 0.0 | 2.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.13 Other | | 0.01162 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9433 -389.36375 -389.36375 -0.95221963 -2.0065143 -0.11535185 -0.73479271 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9433 -389.36375 -389.36375 -0.95221963 -2.0065143 -0.11535185 -0.73479271 -389.36375 0 9500 -389.36375 -389.36375 0.0038269768 0.0051808464 0.0091960243 -0.0028959403 -389.36375 0 9600 -389.36375 -389.36375 0.00066971879 0.00048732463 0.0028127423 -0.0012909106 -389.36375 0 9700 -389.36375 -389.36375 0.00013479257 -3.370337e-05 0.00068320962 -0.00024512853 -389.36375 0 9800 -389.36375 -389.36375 -9.6128247e-06 -9.6666887e-06 -1.0163449e-05 -9.0083364e-06 -389.36375 0 9900 -389.36375 -389.36375 -4.5086188e-08 -4.4993084e-08 -4.4384815e-08 -4.5880665e-08 -389.36375 0 9934 -389.36375 -389.36375 -1.0211798e-07 -3.1484455e-08 -4.6602891e-08 -2.2826659e-07 -389.36375 0 Loop time of 0.300937 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747445 -389.363747454 -389.363747454 Force two-norm initial, final = 0.00255033 2.79788e-10 Force max component initial, final = 0.00238426 2.71239e-10 Final line search alpha, max atom move = 1 2.71239e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26296 | 0.26296 | 0.26296 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088851 | 0.0088851 | 0.0088851 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.02862 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9934 -389.36375 -389.36375 -0.94701829 -1.9987004 -0.11145971 -0.73089473 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9934 -389.36375 -389.36375 -0.94701829 -1.9987004 -0.11145971 -0.73089473 -389.36375 0 10000 -389.36375 -389.36375 -0.015596032 -0.019496623 -0.022499392 -0.0047920786 -389.36375 0 10044 -389.36375 -389.36375 -0.0063215302 -0.0086510367 -0.0030846893 -0.0072288645 -389.36375 0 Loop time of 0.0658591 on 1 procs for 110 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 = -389.363747782 -389.363747791 -389.363747791 Force two-norm initial, final = 0.00253977 1.41468e-05 Force max component initial, final = 0.00237497 1.02796e-05 Final line search alpha, max atom move = 1 1.02796e-05 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057545 | 0.057545 | 0.057545 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019584 | 0.0019584 | 0.0019584 | 0.0 | 2.97 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.13 Other | | 0.006257 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10044 -389.36375 -389.36375 0.46657313 0.98947551 0.052381296 0.35786257 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10044 -389.36375 -389.36375 0.46657313 0.98947551 0.052381296 0.35786257 -389.36375 0 10061 -389.36375 -389.36375 0.00031136402 -0.0016647384 0.0017122325 0.00088659804 -389.36375 0 Loop time of 0.010381 on 1 procs for 17 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 = -389.363747575 -389.363747577 -389.363747577 Force two-norm initial, final = 0.0012556 1.86455e-05 Force max component initial, final = 0.00117575 5.28431e-06 Final line search alpha, max atom move = 1 5.28431e-06 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.13 Other | | 0.0009611 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10061 -389.36375 -389.36375 0.47438389 0.99871953 0.057699662 0.36673247 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10061 -389.36375 -389.36375 0.47438389 0.99871953 0.057699662 0.36673247 -389.36375 0 10100 -389.36375 -389.36375 -0.0001613404 0.00018532461 -0.0006599724 -9.3734116e-06 -389.36375 0 10200 -389.36375 -389.36375 -0.00018583613 -0.00014731248 -0.00046615744 5.596151e-05 -389.36375 0 10300 -389.36375 -389.36375 -4.4984037e-06 -4.7158621e-06 -4.5259202e-06 -4.2534289e-06 -389.36375 0 10400 -389.36375 -389.36375 5.923359e-09 1.5501938e-09 2.6137885e-09 1.3606095e-08 -389.36375 0 10500 -389.36375 -389.36375 2.3844961e-09 1.9563938e-09 4.4969775e-09 7.0011691e-10 -389.36375 0 Loop time of 0.262108 on 1 procs for 439 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 = -389.36374745 -389.363747454 -389.363747454 Force two-norm initial, final = 0.00127028 6.41861e-12 Force max component initial, final = 0.00118673 5.34356e-12 Final line search alpha, max atom move = 1 5.34356e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22903 | 0.22903 | 0.22903 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077932 | 0.0077932 | 0.0077932 | 0.0 | 2.97 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.12 Other | | 0.02489 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10500 -389.36375 -389.36375 0.47525017 1.0026542 0.056508073 0.36658819 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10500 -389.36375 -389.36375 0.47525017 1.0026542 0.056508073 0.36658819 -389.36375 0 10600 -389.36375 -389.36375 -0.00014423435 -0.00030183694 -6.1462209e-05 -6.9403886e-05 -389.36375 0 10700 -389.36375 -389.36375 -1.6891097e-07 -1.3972743e-06 3.4554079e-07 5.4500062e-07 -389.36375 0 10800 -389.36375 -389.36375 3.6450437e-07 5.0377518e-09 4.5973389e-07 6.2874146e-07 -389.36375 0 10808 -389.36375 -389.36375 -3.5497799e-08 4.8452828e-07 -1.4161821e-07 -4.4940347e-07 -389.36375 0 Loop time of 0.18292 on 1 procs for 308 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 = -389.363747418 -389.36374742 -389.36374742 Force two-norm initial, final = 0.00127409 9.68974e-10 Force max component initial, final = 0.00119141 5.75743e-10 Final line search alpha, max atom move = 1 5.75743e-10 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15991 | 0.15991 | 0.15991 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053847 | 0.0053847 | 0.0053847 | 0.0 | 2.94 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.12 Other | | 0.01736 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10808 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10808 -389.36375 -389.36375 0.47642817 1.0049194 0.057028751 0.36733633 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10808 -389.36375 -389.36375 0.47642817 1.0049194 0.057028751 0.36733633 -389.36375 0 10900 -389.36375 -389.36375 -0.00082771968 -0.0012704714 -0.0006111054 -0.00060158221 -389.36375 0 10919 -389.36375 -389.36375 -0.0021216066 -0.0026909776 -0.002439543 -0.0012342991 -389.36375 0 Loop time of 0.0680518 on 1 procs for 111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747475 -389.363747477 -389.363747477 Force two-norm initial, final = 0.00127696 4.58335e-06 Force max component initial, final = 0.0011941 3.19757e-06 Final line search alpha, max atom move = 1 3.19757e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059444 | 0.059444 | 0.059444 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 2.95 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.10 Other | | 0.006508 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10919 -389.36375 -389.36375 -0.24048955 -0.50545681 -0.031019992 -0.18499187 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10919 -389.36375 -389.36375 -0.24048955 -0.50545681 -0.031019992 -0.18499187 -389.36375 0 11000 -389.36375 -389.36375 0.00090069712 0.0011695131 0.00073202272 0.00080055554 -389.36375 0 11100 -389.36375 -389.36375 0.00016012667 0.00015788111 0.00020335074 0.00011914815 -389.36375 0 11200 -389.36375 -389.36375 1.1486481e-06 1.1419522e-06 1.2019355e-06 1.1020567e-06 -389.36375 0 11300 -389.36375 -389.36375 7.8148652e-09 6.6214022e-09 8.1620171e-09 8.6611765e-09 -389.36375 0 11400 -389.36375 -389.36375 -1.1479358e-08 -1.9989903e-08 -4.8809576e-09 -9.5672127e-09 -389.36375 0 11424 -389.36375 -389.36375 1.9037516e-09 -2.136927e-10 2.4881413e-09 3.4368063e-09 -389.36375 0 Loop time of 0.301979 on 1 procs for 505 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363747437 -389.363747437 -389.363747437 Force two-norm initial, final = 0.000642515 5.79546e-12 Force max component initial, final = 0.000600613 4.08381e-12 Final line search alpha, max atom move = 1 4.08381e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26398 | 0.26398 | 0.26398 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089614 | 0.0089614 | 0.0089614 | 0.0 | 2.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.05 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.13 Other | | 0.02849 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11424 -389.36375 -389.36375 -0.23807334 -0.50219951 -0.028450204 -0.18357031 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11424 -389.36375 -389.36375 -0.23807334 -0.50219951 -0.028450204 -0.18357031 -389.36375 0 11500 -389.36375 -389.36375 -0.0010695244 -0.00067667258 -0.0013227062 -0.0012091944 -389.36375 0 11509 -389.36375 -389.36375 8.645641e-05 1.0148849e-05 0.0010466014 -0.00079738098 -389.36375 0 Loop time of 0.050467 on 1 procs for 85 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 = -389.36374742 -389.36374742 -389.36374742 Force two-norm initial, final = 0.000638145 1.64372e-06 Force max component initial, final = 0.000596742 1.24363e-06 Final line search alpha, max atom move = 1 1.24363e-06 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044191 | 0.044191 | 0.044191 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 3.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.10 Other | | 0.004692 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11509 -389.36375 -389.36375 -0.23769235 -0.50162315 -0.027273388 -0.18418052 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11509 -389.36375 -389.36375 -0.23769235 -0.50162315 -0.027273388 -0.18418052 -389.36375 0 11600 -389.36375 -389.36375 0.00027085202 0.00030262907 0.00028632386 0.00022360312 -389.36375 0 11700 -389.36375 -389.36375 8.9206001e-05 9.689064e-05 4.5063918e-05 0.00012566344 -389.36375 0 11800 -389.36375 -389.36375 6.5334613e-07 5.5902059e-07 7.4053777e-07 6.6048004e-07 -389.36375 0 11900 -389.36375 -389.36375 2.5891139e-08 -4.4622472e-08 2.5296295e-07 -1.3066706e-07 -389.36375 0 12000 -389.36375 -389.36375 -2.5082466e-08 -2.8444497e-08 -1.2206714e-08 -3.4596185e-08 -389.36375 0 12023 -389.36375 -389.36375 5.3897851e-09 5.47281e-09 2.6220795e-09 8.0744657e-09 -389.36375 0 Loop time of 0.307397 on 1 procs for 514 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 = -389.363747425 -389.363747426 -389.363747426 Force two-norm initial, final = 0.00063768 1.46446e-11 Force max component initial, final = 0.000596057 9.59454e-12 Final line search alpha, max atom move = 1 9.59454e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2686 | 0.2686 | 0.2686 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090737 | 0.0090737 | 0.0090737 | 0.0 | 2.95 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.12 Other | | 0.02929 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12023 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12023 -389.36375 -389.36375 0.11885097 0.2507401 0.014143508 0.091669318 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12023 -389.36375 -389.36375 0.11885097 0.2507401 0.014143508 0.091669318 -389.36375 0 12100 -389.36375 -389.36375 -0.00014282087 0.0010614991 -0.00034961001 -0.0011403517 -389.36375 0 12200 -389.36375 -389.36375 4.3163113e-07 -3.9375581e-05 3.6209381e-05 4.4610938e-06 -389.36375 0 12300 -389.36375 -389.36375 -3.3510021e-08 7.984607e-07 -2.0449376e-07 -6.9449701e-07 -389.36375 0 12400 -389.36375 -389.36375 -3.3512716e-09 -2.5832138e-09 -3.7851324e-09 -3.6854686e-09 -389.36375 0 12468 -389.36375 -389.36375 -6.7650323e-11 1.1212976e-09 -1.2670443e-09 -5.7204324e-11 -389.36375 0 Loop time of 0.267452 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36374742 -389.36374742 -389.36374742 Force two-norm initial, final = 0.000318618 3.01471e-12 Force max component initial, final = 0.000297943 1.50557e-12 Final line search alpha, max atom move = 1 1.50557e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23376 | 0.23376 | 0.23376 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078657 | 0.0078657 | 0.0078657 | 0.0 | 2.94 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.12 Other | | 0.02545 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12468 -389.36375 -389.36375 0.11892459 0.25088163 0.014176054 0.091716093 -389.36375 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12468 -389.36375 -389.36375 0.11892459 0.25088163 0.014176054 0.091716093 -389.36375 0 12500 -389.36375 -389.36375 0.0010439056 0.011648766 0.0065132615 -0.01503031 -389.36375 0 12586 -389.36375 -389.36375 2.5572221e-05 0.00011294994 5.5017447e-05 -9.1250728e-05 -389.36375 0 Loop time of 0.0699961 on 1 procs for 118 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36374742 -389.36374742 -389.36374742 Force two-norm initial, final = 0.000318797 2.15675e-07 Force max component initial, final = 0.000298112 1.34213e-07 Final line search alpha, max atom move = 1 1.34213e-07 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061271 | 0.061271 | 0.061271 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 2.93 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.12 Other | | 0.006576 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 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 ***********************************************************